956	466	941	0:SP2_SP2_SP3	N	C[6]	N	4:2:1:	3:4:3:1:	3:3:	C[6]-4:N-2:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:C-3:	N(C[6]C[6]2H)(NC)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(NHN)(H)	N(NC[6]H)(CCC)	N(C[6]C[6]2H)(NC)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(NHN)(H){2|C<3>,2|H<1>}	N(NC[6]H)(CCC)	114.1800	0.000	1	114.1800	0.000	1	114.1800	0.000	1	114.1800	0.000	1	117.3540	17.729	4	117.3540	17.729	4
956	466	941	0:SP2_SP2_SP3	N	C[6]	N	4:2:1:	4:4:3:2:	4:3:	C[6]-4:N-2:O-1:	C[6]-4:C[6]-4:N-3:O-2:	C[6]-4:N-3:	N(C[6]C[6]2O)(NC[6])(O)	C[6](C[6]O[6]HH)2(NNO)(OC)	N(C[6]C[6]2O)(NC[6]O)	N(C[6]C[6]2O)(NC[6])(O)	C[6](C[6]O[6]HH)2(NNO)(OC){1|C<4>}	N(C[6]C[6]2O)(NC[6]O)	114.2300	0.000	1	114.2300	0.000	1	114.2300	0.000	1	114.2300	0.000	1	117.3540	17.729	4	117.3540	17.729	4
956	466	941	0:SP2_SP2_SP3	N	C[6]	N	4:3:2:	3:3:3:1:	3:3:	C[6]-4:C-3:N-2:	C[6,6a]-3:N[6]-3:N-3:H-1:	C-3:N-3:	N(C[6]C[6,6a]N[6]H)(CCO)(NC)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(NCN)(H)	N(CC[6a]C)(NC[6]C)	N(C[6]C[6,6a]N[6]H)(CCO)(NC)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(NCN)(H){1|C<4>,2|C<3>,3|H<1>}	N(CC[6a]C)(NC[6]C)	123.1030	0.000	1	123.1030	0.000	1	120.5030	13.520	2	120.5030	13.520	2	117.3540	17.729	4	117.3540	17.729	4
956	466	941	0:SP2_SP2_SP3	N	C[6]	N	4:3:2:	3:3:3:1:	3:3:	C[6]-4:C-3:N-2:	C[6,6a]-3:N[6]-3:N-3:H-1:	C-3:N-3:	N(C[6]C[6,6a]N[6]H)(COO)(NC)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]N[6]C)(NCN)(H)	N(CC[6a]C)(NC[6]C)	N(C[6]C[6,6a]N[6]H)(COO)(NC)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]N[6]C)(NCN)(H){1|H<1>,3|C<3>}	N(CC[6a]C)(NC[6]C)	117.9030	0.000	1	117.9030	0.000	1	120.5030	13.520	2	120.5030	13.520	2	117.3540	17.729	4	117.3540	17.729	4
956	466	941	0:SP3_SP2_SP3	N	C[6]	N	4:4:2:	4:4:3:1:	3:3:	C[6]-4:C-4:N-2:	C[6]-4:C[6]-4:N-3:H-1:	C-3:N-3:	N(C[6]C[6]2H)(CH3)(NC)	C[6](C[6]C[6]HH)2(NCN)(H)	N(CC[6a]H)(NC[6]C)	N(C[6]C[6]2H)(CH3)(NC)	C[6](C[6]C[6]HH)2(NCN)(H){1|C<4>,1|O<1>,2|H<1>}	N(CC[6a]H)(NC[6]C)	112.6155	0.190	2	112.6155	0.036	2	112.6155	0.036	2	112.6155	0.036	2	112.6155	0.036	2	112.6155	0.036	2
956	466	945	0:SP2_SP3_SP3	N	C[6]	P	4:3:3:	4:4:3:1:	3:3:3:	C[6]-4:P-3:C-3:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6]C[6]2H)(PC[6a]2)(CCN)	C[6](C[6]C[6]HH)2(NCP)(H)	P(C[6a]C[6a]2)2(NC[6]C)	N(C[6]C[6]2H)(PC[6a]2)(CCN)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(NC[6]C)	114.6640	0.000	1	114.6640	0.000	1	119.7695	52.132	2	119.1997	21.182	4	118.9025	14.642	11	118.9025	14.642	11
956	466	945	0:SP2_SP3_SP3	N	C[6]	P	4:3:3:	4:4:3:1:	3:3:3:	C[6]-4:P-3:C-3:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6]C[6]2H)(PC[6a]2)(CN[6]N)	C[6](C[6]C[6]HH)2(NCP)(H)	P(C[6a]C[6a]2)2(NC[6]C)	N(C[6]C[6]2H)(PC[6a]2)(CN[6]N)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(NC[6]C)	124.8750	0.000	1	124.8750	0.000	1	119.7695	52.132	2	119.1997	21.182	4	118.9025	14.642	11	118.9025	14.642	11
956	466	945	0:SP2_SP3_SP3	N	C[6]	P	4:3:3:	4:4:3:1:	3:3:3:	C[6]-4:P-3:P-3:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(C[6]C[6]2H)(PC[6a]N)2	C[6](C[6]C[6]HH)2(NPP)(H)	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(C[6]C[6]2H)(PC[6a]N)2	C[6](C[6]C[6]HH)2(NPP)(H){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)(NC[6]P)(NCC)	118.6300	3.181	2	118.6300	10.116	2	118.6300	10.116	2	119.1997	21.182	4	118.9025	14.642	11	118.9025	14.642	11
956	466	945	0:SP2_SP3_SP3	N	C[6]	P	4:3:4:	4:4:3:1:	3:3:3:	C[6]-4:P-3:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(C[6]C[6]2H)(PC[6a]N)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)(NC[6]C)(NCP)	116.4053	2.263	3	116.4053	5.123	3	116.4053	5.123	3	116.4053	5.123	3	118.9025	14.642	11	118.9025	14.642	11
956	466	945	0:SP2_SP3_SP3	N	C[6]	P	4:4:3:	4:4:3:1:	3:1:1:	C[6]-4:C[6]-4:P-3:	C[6]-4:C[6]-4:N-3:H-1:	N-3:Cl-1:Cl-1:	N(C[6]C[6]2H)2(PCl2)	C[6](C[6]C[6]HH)2(NC[6]P)(H)	P(NC[6]2)(Cl)2	N(C[6]C[6]2H)2(PCl2)	C[6](C[6]C[6]HH)2(NC[6]P)(H){1|C<4>,4|H<1>}	P(NC[6]2)(Cl)2	120.9035	4.385	2	120.9035	19.226	2	120.9035	19.226	2	120.9035	19.226	2	118.9025	14.642	11	118.9025	14.642	11
956	466	945	0:SP2_SP3_SP3	N	C[6]	P	4:4:3:	4:4:3:1:	3:3:3:	C[6]-4:C[6]-4:P-3:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N[6]-3:N-3:	N(C[6]C[6]2H)2(PC[6a]N[6])	C[6](C[6]C[6]HH)2(NC[6]P)(H)	P(C[6a]C[6a]2)(N[6]C[6]2)(NC[6]2)	N(C[6]C[6]2H)2(PC[6a]N[6])	C[6](C[6]C[6]HH)2(NC[6]P)(H){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)(N[6]C[6]2)(NC[6]2)	120.0525	4.867	2	120.0525	23.688	2	120.0525	23.688	2	120.0525	23.688	2	118.9025	14.642	11	118.9025	14.642	11
956	466	945	0:SP3_SP3_SP3	N	C[6]	P	4:3:3:	4:4:3:1:	3:1:1:	C[6]-4:P[4]-3:P-3:	C[6]-4:C[6]-4:N-3:H-1:	N-3:Cl-1:Cl-1:	N(C[6]C[6]2H)(P[4]N[4]2)(PCl2)	C[6](C[6]C[6]HH)2(NP[4]P)(H)	P(NC[6]P[4])(Cl)2	N(C[6]C[6]2H)(P[4]N[4]2)(PCl2)	C[6](C[6]C[6]HH)2(NP[4]P)(H){1|C<4>,4|H<1>}	P(NC[6]P[4])(Cl)2	122.3460	0.000	1	122.3460	0.000	1	122.3460	0.000	1	122.3460	0.000	1	119.3585	17.895	4	119.3585	17.895	4
956	466	945	0:SP3_SP3_SP3	N	C[6]	P	4:3:3:	4:4:3:1:	3:3:3:	C[6]-4:P-3:P-3:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(C[6]C[6]2H)(PC[6a]N)2	C[6](C[6]C[6]HH)2(NPP)(H)	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(C[6]C[6]2H)(PC[6a]N)2	C[6](C[6]C[6]HH)2(NPP)(H){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)(NC[6]P)(NCC)	119.9485	5.167	2	119.9485	26.696	2	119.9485	26.696	2	119.9485	26.696	2	119.3585	17.895	4	119.3585	17.895	4
956	466	945	0:SP3_SP3_SP3	N	C[6]	P	4:3:4:	4:4:3:1:	3:3:3:	C[6]-4:P-3:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(C[6]C[6]2H)(PC[6a]N)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)(NC[6]C)(NCP)	115.1910	0.000	1	115.1910	0.000	1	115.1910	0.000	1	115.1910	0.000	1	119.3585	17.895	4	119.3585	17.895	4
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	3:4:1:	4:4:4:3:	3:	C[6]-3:C[3x6]-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[6]C[6,6a]C[6])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(NC[6]H)	H(NC[3x6]C[6])	N(C[6]C[6,6a]C[6])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(NC[6]H){3|C<4>,3|H<1>}	H(NC[3x6]C[6])	114.4510	0.000	1	114.4510	0.000	1	114.4510	0.000	1	115.3900	0.707	3	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	3:4:1:	4:4:4:3:	3:	C[6a]-3:C[3x6]-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[6a]C[5a,6a]C[6a])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(NC[6a]H)	H(NC[3x6]C[6a])	N(C[6a]C[5a,6a]C[6a])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(NC[6a]H){3|C<4>,3|H<1>}	H(NC[3x6]C[6a])	115.6460	0.000	1	115.6460	0.000	1	115.8595	0.091	2	115.3900	0.707	3	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	3:4:1:	4:4:4:3:	3:	C[6a]-3:C[3x6]-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[6a]C[6a]N[6a])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(NC[6a]H)	H(NC[3x6]C[6a])	N(C[6a]C[6a]N[6a])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(NC[6a]H){3|C<4>,3|H<1>}	H(NC[3x6]C[6a])	116.0730	0.000	1	116.0730	0.000	1	115.8595	0.091	2	115.3900	0.707	3	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:H-1:	C[6,6]-4:C[3x6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[3x6]C[6,6]2)(OH)(H)	C[3x6](C[6,6]C[6,6]C[6]H)(C[3x6]C[6,6]2H)(C[6,6]N[6]2H)(NHO)	H(NC[3x6]O)	N(C[3x6]C[3x6]C[6,6]2)(OH)(H)	C[3x6](C[6,6]C[6,6]C[6]H)(C[3x6]C[6,6]2H)(C[6,6]N[6]2H)(NHO){1|N<2>,3|C<3>,3|H<1>,4|C<4>}	H(NC[3x6]O)	125.9280	0.000	1	125.9280	0.000	1	125.9280	0.000	1	125.9280	0.000	1	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	3:3:3:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:N-3:	N-3:	N(C[3x6]C[6,6,6a]3)(CC[6a]O)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6,6a]3)(CC[6a]O)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(NCH){1|C<4>,3|H<1>,6|C<3>}	H(NC[3x6]C)	117.5295	2.705	10	117.5295	7.317	10	117.5295	7.317	10	117.5295	7.317	10	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:3:3:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[5a]O)(H)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[5a]O)(H)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH){1|C<3>,1|C<4>,2|H<1>}	H(NC[3x6]C)	120.1890	0.000	1	120.1890	0.000	1	119.7023	0.513	6	119.7023	0.513	6	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:3:3:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH){1|C<3>,1|C<4>,2|H<1>}	H(NC[3x6]C)	120.0585	0.080	2	120.0585	0.006	2	119.7023	0.513	6	119.7023	0.513	6	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:3:3:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]N[5]H)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]N[5]H)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH){2|C<3>,2|C<4>,2|H<1>}	H(NC[3x6]C)	119.3027	0.892	3	119.3027	0.795	3	119.7023	0.513	6	119.7023	0.513	6	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:3:3:	3:	C[3x6]-4:C-3:H-1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:N-3:	N-3:	N(C[3x6]C[5,6,6]2C[6,6])(CC[6a]O)(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)2(C[6,6]C[3x6]H)(NCH)	H(NC[3x6]C)	N(C[3x6]C[5,6,6]2C[6,6])(CC[6a]O)(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)2(C[6,6]C[3x6]H)(NCH){2|C<3>,2|C<4>,2|H<1>,2|N<3>,2|O<1>}	H(NC[3x6]C)	116.2650	0.000	1	116.2650	0.000	1	116.2650	0.000	1	116.2650	0.000	1	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CCO)(H)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]HH)2(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CCO)(H)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]HH)2(NCH){1|N<3>,2|H<1>,3|C<4>}	H(NC[3x6]C)	117.5190	0.000	1	117.5190	0.000	1	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CCO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CCO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){1|C<3>,2|H<1>,3|C<4>}	H(NC[3x6]C)	117.3350	0.004	2	116.7506	4.425	9	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CCO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CCO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	116.5836	2.399	7	116.7506	4.425	9	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CCO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CCO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(NCH){1|C<4>,6|H<1>}	H(NC[3x6]C)	117.1640	0.932	2	117.1640	0.869	2	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[5]O)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[5]O)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	117.4150	0.000	1	117.4150	0.000	1	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[6]H)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6]H)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	119.9950	0.000	1	119.9950	0.000	1	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[6]O)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6]O)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	117.1174	0.954	5	117.1174	0.911	5	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[6a]H)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6a]H)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	116.6570	0.000	1	116.6570	0.000	1	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[6a]N)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6a]N)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	119.0030	0.000	1	119.0030	0.000	1	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	115.6293	2.660	3	115.6293	7.074	3	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CNO)(H)	C[3x6](C[6,6]C[6,6]HH)2(C[6,6]C[6,6]HN)(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CNO)(H)	C[3x6](C[6,6]C[6,6]HH)2(C[6,6]C[6,6]HN)(NCH){1|C<4>,6|H<1>}	H(NC[3x6]C)	117.4203	0.843	6	117.4203	0.710	6	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CNS)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CNS)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	114.3370	0.000	1	114.3370	0.000	1	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(COO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(COO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	116.8550	0.000	1	116.8550	0.000	1	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(NCH){1|C<4>,6|H<1>}	H(NC[3x6]C)	116.1343	1.704	3	116.1343	2.905	3	116.9218	2.750	35	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C[6a]-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(C[6a]C[6a]2)(H)	C[3x6](C[6,6]C[3x6]HH)3(NC[6a]H)	H(NC[3x6]C[6a])	N(C[3x6]C[6,6]3)(C[6a]C[6a]2)(H)	C[3x6](C[6,6]C[3x6]HH)3(NC[6a]H){3|C<4>,3|H<1>}	H(NC[3x6]C[6a])	118.8845	2.846	2	118.8845	8.100	2	118.8845	8.100	2	117.0279	3.024	37	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:P-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(PC[5]CC)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHP)	H(NC[3x6]P)	N(C[3x6]C[6,6]3)(PC[5]CC)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHP){3|C<4>,3|H<1>}	H(NC[3x6]P)	114.5100	0.000	1	114.5100	0.000	1	114.5100	0.000	1	115.3556	4.817	14	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:P[4]-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(P[4]N[4]2Se)(H)	C[3x6](C[6,6]C[3x6]HH)3(NP[4]H)	H(NC[3x6]P[4])	N(C[3x6]C[6,6]3)(P[4]N[4]2Se)(H)	C[3x6](C[6,6]C[3x6]HH)3(NP[4]H){3|C<4>,3|H<1>}	H(NC[3x6]P[4])	111.5070	0.000	1	111.5070	0.000	1	111.5070	0.000	1	115.3556	4.817	14	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:S-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS)	H(NC[3x6]S)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS){1|H<1>,5|C<4>}	H(NC[3x6]S)	116.5313	1.272	9	116.4722	1.474	10	116.4722	1.474	10	115.3556	4.817	14	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:S-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS)	H(NC[3x6]S)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS){3|C<4>,3|H<1>}	H(NC[3x6]S)	115.9400	0.000	1	116.4722	1.474	10	116.4722	1.474	10	115.3556	4.817	14	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:Si-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(SiC[5]Cl2)(H)	C[3x6](C[6,6]C[3x6]HH)3(NSiH)	H(NC[3x6]Si)	N(C[3x6]C[6,6]3)(SiC[5]Cl2)(H)	C[3x6](C[6,6]C[3x6]HH)3(NSiH){3|C<4>,3|H<1>}	H(NC[3x6]Si)	111.6550	0.000	1	111.6550	0.000	1	112.1200	0.432	2	115.3556	4.817	14	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:Si-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(SiSi3)(H)	C[3x6](C[6,6]C[3x6]HH)3(NSiH)	H(NC[3x6]Si)	N(C[3x6]C[6,6]3)(SiSi3)(H)	C[3x6](C[6,6]C[3x6]HH)3(NSiH){3|C<4>,3|H<1>}	H(NC[3x6]Si)	112.5850	0.000	1	112.5850	0.000	1	112.1200	0.432	2	115.3556	4.817	14	117.0401	5.828	72	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	3:3:3:3:	3:	C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-3:C[6]-3:N-3:	N-3:	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O)(C[6]C[6]H)(NCH)	H(NC[6,6]C)	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	H(NC[6,6]C)	118.2580	0.000	1	118.2580	0.000	1	118.2580	0.000	1	118.2580	0.000	1	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	3:4:2:3:	3:	C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:O[6]-2:N-3:	N-3:	N(C[6,6]C[6,6a]C[6,6]O[6])(CCO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6,6a])(NCH)	H(NC[6,6]C)	N(C[6,6]C[6,6a]C[6,6]O[6])(CCO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6,6a])(NCH){1|C<2>,1|S<2>,4|C<3>,4|H<1>}	H(NC[6,6]C)	116.1780	0.000	1	114.5653	9.982	3	114.5653	9.982	3	114.5653	9.982	3	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	3:4:2:3:	3:	C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:O[6]-2:N-3:	N-3:	N(C[6,6]C[6,6a]C[6,6]O[6])(CCO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6,6a])(NCH)	H(NC[6,6]C)	N(C[6,6]C[6,6a]C[6,6]O[6])(CCO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6,6a])(NCH){1|C<4>,4|H<1>,5|C<3>}	H(NC[6,6]C)	113.7590	4.008	2	114.5653	9.982	3	114.5653	9.982	3	114.5653	9.982	3	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	3:4:3:3:	3:	C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:N-3:	N-3:	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CO)(C[6]C[6]H)(NCH)	H(NC[6,6]C)	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CO)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	H(NC[6,6]C)	115.0570	3.936	2	115.0570	15.490	2	115.0520	7.745	3	115.0520	7.745	3	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	3:4:3:3:	3:	C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:N-3:	N-3:	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HO)(C[6]C[6]H)(NCH)	H(NC[6,6]C)	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HO)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	H(NC[6,6]C)	115.0420	0.000	1	115.0420	0.000	1	115.0520	7.745	3	115.0520	7.745	3	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	3:4:4:3:	3:	C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:N-3:	N-3:	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CO)(C[6]C[6]HH)(NCH)	H(NC[6,6]C)	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CO)(C[6]C[6]HH)(NCH){1|C<3>,1|N<2>,3|C<4>,3|H<1>}	H(NC[6,6]C)	117.6210	0.000	1	117.6210	0.000	1	117.6210	0.000	1	117.6210	0.000	1	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C-3:H-1:	C[3x6]-4:C[3x6]-4:N-3:H-1:	N-3:	N(C[6,6]C[3x6]2H)(CCO)(H)	C[6,6](C[3x6]C[6,6]2H)2(NCH)(H)	H(NC[6,6]C)	N(C[6,6]C[3x6]2H)(CCO)(H)	C[6,6](C[3x6]C[6,6]2H)2(NCH)(H){2|C<4>,8|H<1>}	H(NC[6,6]C)	116.0830	0.000	1	116.0830	0.000	1	116.0830	0.000	1	118.9076	2.191	10	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:N-3:H-1:	N-3:	N(C[6,6]C[3x6]C[6,6]H)(CCO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HN)(NCH)(H)	H(NC[6,6]C)	N(C[6,6]C[3x6]C[6,6]H)(CCO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HN)(NCH)(H){1|H<1>,4|C<3>}	H(NC[6,6]C)	119.0735	0.682	2	119.0735	0.466	2	118.8717	0.293	8	118.9076	2.191	10	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:N-3:H-1:	N-3:	N(C[6,6]C[3x6]C[6,6]H)(CNO)(H)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(NCH)(H)	H(NC[6,6]C)	N(C[6,6]C[3x6]C[6,6]H)(CNO)(H)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(NCH)(H){2|C<4>,5|H<1>}	H(NC[6,6]C)	118.8045	0.543	6	118.8045	0.295	6	118.8717	0.293	8	118.9076	2.191	10	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:N-3:H-1:	N-3:	N(C[6,6]C[6,6]2H)(COO)(H)	C[6,6](C[6,6]C[6]2H)2(NCH)(H)	H(NC[6,6]C)	N(C[6,6]C[6,6]2H)(COO)(H)	C[6,6](C[6,6]C[6]2H)2(NCH)(H){1|N<3>,1|S<4>,8|H<1>}	H(NC[6,6]C)	122.0190	0.000	1	122.0190	0.000	1	122.0190	0.000	1	118.9076	2.191	10	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:3:3:	3:	C[6,6]-4:C-3:H-1:	C[3x6]-4:C[3x6]-4:C-3:N-3:	N-3:	N(C[6,6]C[3x6]2C)(CC[6,6]O)(H)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH)	H(NC[6,6]C)	N(C[6,6]C[3x6]2C)(CC[6,6]O)(H)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH){2|C<4>,8|H<1>}	H(NC[6,6]C)	117.7924	1.895	8	117.7924	3.590	8	117.7435	2.647	12	117.9212	2.837	13	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:3:3:	3:	C[6,6]-4:C-3:H-1:	C[3x6]-4:C[3x6]-4:C-3:N-3:	N-3:	N(C[6,6]C[3x6]2C)(CHO)(H)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH)	H(NC[6,6]C)	N(C[6,6]C[3x6]2C)(CHO)(H)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH){2|C<4>,8|H<1>}	H(NC[6,6]C)	117.6457	1.145	4	117.6457	1.310	4	117.7435	2.647	12	117.9212	2.837	13	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:3:3:	3:	C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:N-3:	N-3:	N(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH)	H(NC[6,6]C)	N(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH){2|C<4>,5|H<1>}	H(NC[6,6]C)	120.0530	0.000	1	120.0530	0.000	1	120.0530	0.000	1	117.9212	2.837	13	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:4:3:	3:	C[6,6]-4:C-3:H-1:	C[4,6,6]-4:C[6,6]-4:C-4:N-3:	N-3:	N(C[6,6]C[4,6,6]C[6,6]C)(COO)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CCHH)(NCH)	H(NC[6,6]C)	N(C[6,6]C[4,6,6]C[6,6]C)(COO)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CCHH)(NCH){3|C<4>,4|H<1>}	H(NC[6,6]C)	118.2470	0.000	1	118.2470	0.000	1	118.2470	0.000	1	119.4083	16.151	3	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:4:3:	3:	C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:N-3:	N-3:	N(C[6,6]C[6,6]C[6]2)(CCO)(H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(C[6]C[6]HO)(NCH)	H(NC[6,6]C)	N(C[6,6]C[6,6]C[6]2)(CCO)(H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(C[6]C[6]HO)(NCH){1|O<2>,3|C<4>,6|H<1>}	H(NC[6,6]C)	116.0980	0.000	1	116.0980	0.000	1	119.9890	30.280	2	119.4083	16.151	3	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:4:3:	3:	C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:N-3:	N-3:	N(C[6,6]C[6,6]C[6]2)(CCO)(H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(NCH)	H(NC[6,6]C)	N(C[6,6]C[6,6]C[6]2)(CCO)(H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(NCH){1|N<3>,3|C<4>,6|H<1>}	H(NC[6,6]C)	123.8800	0.000	1	123.8800	0.000	1	119.9890	30.280	2	119.4083	16.151	3	117.7943	5.940	34	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:2:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6a]C[5,6a]N[6a])(C[6]C[6]O[6]H)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[5,6a]N[6a])(C[6]C[6]O[6]H)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]H)(H){1|C<4>,1|O<2>,3|H<1>}	H(NC[6a]C[6])	118.4920	0.000	1	118.4920	0.000	1	118.4690	0.330	3	118.4690	0.330	3	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:2:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]H)(H){1|C<4>,1|O<2>,3|H<1>}	H(NC[6a]C[6])	118.4575	0.812	2	118.4575	0.660	2	118.4690	0.330	3	118.4690	0.330	3	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]H)(H){2|C<4>,2|H<1>}	H(NC[6a]C[6])	117.7970	0.000	1	117.7970	0.000	1	118.5710	1.198	2	118.5710	1.198	2	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]H)(H){1|C<4>,3|H<1>}	H(NC[6a]C[6])	119.3450	0.000	1	119.3450	0.000	1	118.5710	1.198	2	118.5710	1.198	2	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(CC[3x3,3x5,12x6]N)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(CC[3x3,3x5,12x6]N)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.6885	1.631	2	116.6885	2.661	2	113.5467	19.095	6	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(CC[3x3,4,3x5,14x6]N)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(CC[3x3,4,3x5,14x6]N)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	114.6400	0.000	1	114.6400	0.000	1	113.5467	19.095	6	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(CC[5x3,5x5,20x6]N)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(CC[5x3,5x5,20x6]N)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	111.0877	5.184	3	111.0877	26.869	3	113.5467	19.095	6	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[4a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[4a]C[4a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[4a]H)(H)	H(NC[4a]C[6])	N(C[4a]C[4a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[4a]H)(H){1|C<4>,4|H<1>}	H(NC[4a]C[6])	119.8530	0.000	1	119.8530	0.000	1	119.8530	0.000	1	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5])(C[6]C[6]2H)(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(NC[5]H)(H)	H(NC[5]C[6])	N(C[5]C[5,6a]C[5])(C[6]C[6]2H)(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(NC[5]H)(H){1|C<3>,2|C<4>,4|H<1>}	H(NC[5]C[6])	116.8800	0.000	1	116.8800	0.000	1	118.6526	1.295	7	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H)	H(NC[5]C[6])	N(C[5]C[5,6a]N[5])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H){1|C<4>,1|N<3>,3|H<1>}	H(NC[5]C[6])	119.4265	0.069	2	119.4265	0.005	2	118.6526	1.295	7	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5]C[5x3,6x5,20x6]N[5])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H)	H(NC[5]C[6])	N(C[5]C[5x3,6x5,20x6]N[5])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H){1|C<4>,4|H<1>}	H(NC[5]C[6])	117.3140	0.000	1	117.3140	0.000	1	118.6526	1.295	7	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5]N[5]O[5])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H)	H(NC[5]C[6])	N(C[5]N[5]O[5])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H){1|C<4>,4|H<1>}	H(NC[5]C[6])	118.9790	0.771	2	118.9790	0.594	2	118.6526	1.295	7	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5]N[5]S[5])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H)	H(NC[5]C[6])	N(C[5]N[5]S[5])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H){1|C<4>,4|H<1>}	H(NC[5]C[6])	119.5630	0.000	1	119.5630	0.000	1	118.6526	1.295	7	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H)	H(NC[5a]C[6])	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H){1|C<4>,4|H<1>}	H(NC[5a]C[6])	120.5820	0.000	1	120.5820	0.000	1	118.7284	1.495	8	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H)	H(NC[5a]C[6])	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H){1|C<4>,4|H<1>}	H(NC[5a]C[6])	118.3470	0.625	2	118.3470	0.391	2	118.7284	1.495	8	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H)	H(NC[5a]C[6])	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H){1|C<4>,4|H<1>}	H(NC[5a]C[6])	118.7817	1.631	3	118.7817	2.661	3	118.7284	1.495	8	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5a]N[5a]O[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H)	H(NC[5a]C[6])	N(C[5a]N[5a]O[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H){1|C<4>,4|H<1>}	H(NC[5a]C[6])	118.4450	0.000	1	118.4450	0.000	1	118.7284	1.495	8	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5a]N[5a]S[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H)	H(NC[5a]C[6])	N(C[5a]N[5a]S[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H){1|C<4>,4|H<1>}	H(NC[5a]C[6])	117.7610	0.000	1	117.7610	0.000	1	118.7284	1.495	8	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]O[6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H)	H(NC[6]2)	N(C[6]C[6]O[6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H){1|C<4>,4|H<1>}	H(NC[6]2)	121.4690	0.000	1	121.4690	0.000	1	119.6550	6.581	2	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]N[6]S[6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H)	H(NC[6]2)	N(C[6]N[6]S[6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H){1|C<4>,4|H<1>}	H(NC[6]2)	117.8410	0.000	1	117.8410	0.000	1	119.6550	6.581	2	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[5a,6a]C[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[5a,6a]C[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(NC[6a]H)(H){2|C<4>,2|H<1>}	H(NC[6a]C[6])	114.1275	5.144	2	114.1275	26.463	2	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a,6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a,6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|C<4>}	H(NC[6a]C[6])	110.4150	0.000	1	110.4150	0.000	1	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a,6a]C[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>}	H(NC[6a]C[6])	113.9025	0.107	2	113.9025	0.011	2	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NC[6a]H)(H){2|C<4>,3|H<1>}	H(NC[6a]C[6])	116.8410	0.000	1	116.8410	0.000	1	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]HH)(NC[6a]H)(H){2|C<3>}	H(NC[6a]C[6])	117.8030	0.000	1	117.8030	0.000	1	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NC[6a]H)(H){1|N<3>,2|C<3>,2|H<1>}	H(NC[6a]C[6])	118.2855	0.184	4	118.2855	0.034	4	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NC[6a]H)(H){1|C<4>,4|H<1>}	H(NC[6a]C[6])	117.4115	0.008	2	117.4115	0.000	2	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NC[6a]H)(H){1|C<4>,4|H<1>}	H(NC[6a]C[6])	117.1520	0.960	2	117.1520	0.922	2	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,1|N<3>,3|H<1>}	H(NC[6a]C[6])	112.8830	0.000	1	117.4886	2.787	13	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>}	H(NC[6a]C[6])	118.1697	1.141	7	117.4886	2.787	13	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|C<4>}	H(NC[6a]C[6])	117.1375	0.869	2	117.4886	2.787	13	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>}	H(NC[6a]C[6])	117.7210	0.000	1	117.4886	2.787	13	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|O<2>,4|H<1>}	H(NC[6a]C[6])	117.6425	0.267	2	117.4886	2.787	13	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(NC[6a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(NC[6a]C[6])	114.2550	0.000	1	114.2550	0.000	1	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>}	H(NC[6a]C[6])	116.6757	5.738	3	116.6757	32.927	3	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]N[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]N[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>}	H(NC[6a]C[6])	118.4530	0.550	3	118.9656	1.141	5	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]N[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]N[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|C<4>}	H(NC[6a]C[6])	118.7370	0.000	1	118.9656	1.141	5	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]N[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]N[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<4>,4|C<4>}	H(NC[6a]C[6])	120.7320	0.000	1	118.9656	1.141	5	117.0230	6.898	37	117.2244	8.373	61	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:2:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:C-2:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2C)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(CN)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2C)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(CN){1|N<3>,4|H<1>}	H(NC[6a]C[6])	113.6540	0.000	1	113.6540	0.000	1	113.6540	0.000	1	113.6540	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:1:1:	4:2:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(H)2	C[6](C[6]C[6]ClH)(O[6]C[6])(NHH)(H)	H(NC[6]H)	N(C[6]C[6]O[6]H)(H)2	C[6](C[6]C[6]ClH)(O[6]C[6])(NHH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]H)	120.0570	0.010	2	120.0570	0.000	2	120.0570	0.000	2	120.0570	0.000	2	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H){1|C<4>,4|H<1>}	H(NC[6]H)	120.0038	0.090	5	120.0038	0.008	5	120.0038	0.008	5	120.0038	0.008	5	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:2:1:	3:4:3:1:	3:	C[6]-4:N-2:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(NC)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(NHN)(H)	H(NC[6]N)	N(C[6]C[6]2H)(NC)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(NHN)(H){2|C<3>,2|H<1>}	H(NC[6]N)	115.7750	0.000	1	115.7750	0.000	1	115.7750	0.000	1	115.7750	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:2:1:	4:2:3:1:	3:	C[6]-4:S-2:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(SC[6a])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NHS)(H)	H(NC[6]S)	N(C[6]C[6]O[6]H)(SC[6a])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NHS)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]S)	109.4550	0.000	1	109.4550	0.000	1	109.4550	0.000	1	109.4550	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	2:3:3:3:	3:	C[6]-4:C[6a]-3:H-1:	O[6]-2:C[6]-3:N-3:C-3:	N-3:	N(C[6]C[6]O[6]C)(C[6a]C[6a]2)(H)	C[6](O[6]C[6,6a])(C[6]C[6]H)(NC[6a]H)(COO)	H(NC[6a]C[6])	N(C[6]C[6]O[6]C)(C[6a]C[6a]2)(H)	C[6](O[6]C[6,6a])(C[6]C[6]H)(NC[6a]H)(COO){3|C<3>}	H(NC[6a]C[6])	117.6530	0.000	1	117.6530	0.000	1	117.6530	0.000	1	117.6530	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	2:4:3:1:	3:	C[6]-4:C-3:H-1:	O[6]-2:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(NCH)(H){2|C<3>,2|H<1>}	H(NC[6]C)	118.3360	0.000	1	118.3360	0.000	1	118.3360	0.000	1	118.3360	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-3:N[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]N[6]H)(COO)(H)	C[6](C[6]C[6]H)(N[6]N[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]N[6]H)(COO)(H)	C[6](C[6]C[6]H)(N[6]N[6])(NCH)(H){1|C<3>,1|C<4>,1|H<1>}	H(NC[6]C)	120.1670	0.000	1	120.1670	0.000	1	120.1670	0.000	1	119.5160	0.848	2	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:2:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6]-3:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]O)(O[6]N[6])(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]O)(O[6]N[6])(NC[6a]H)(H){1|C<3>,2|C<4>}	H(NC[6a]C[6])	118.8650	0.000	1	118.8650	0.000	1	118.8650	0.000	1	119.5160	0.848	2	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6,6a]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]2H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]2H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(NCH)(H){2|O<2>,5|C<3>}	H(NC[6]C)	116.3143	0.938	6	116.3143	0.880	6	117.2720	4.039	8	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6,6a]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]2H)(CC[5,6]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]2H)(CC[5,6]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(NCH)(H){2|O<2>,5|C<3>}	H(NC[6]C)	121.1100	0.000	1	121.1100	0.000	1	117.2720	4.039	8	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6,6a]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]2H)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]2H)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(NCH)(H){2|O<2>,5|C<3>}	H(NC[6]C)	119.1800	0.000	1	119.1800	0.000	1	117.2720	4.039	8	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(NCH)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	H(NC[6]C)	118.4200	0.000	1	118.4200	0.000	1	118.4200	0.000	1	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:N[6]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]N[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]N[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(NCH)(H){1|H<1>,1|N<2>,5|C<3>}	H(NC[6]C)	116.8820	0.000	1	116.8820	0.000	1	117.4140	1.232	3	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:N[6]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]N[6]H)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]N[6]H)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(NCH)(H){1|H<1>,1|N<2>,5|C<3>}	H(NC[6]C)	116.6700	0.000	1	116.6700	0.000	1	117.4140	1.232	3	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:N[6]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]N[6]H)(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]N[6]H)(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(NCH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	H(NC[6]C)	118.6900	0.000	1	118.6900	0.000	1	117.4140	1.232	3	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C-3:H-1:	N[6]-3:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]N[6]H)(COO)(H)	C[6](N[6]C[6a]N[6])(C[6]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]N[6]H)(COO)(H)	C[6](N[6]C[6a]N[6])(C[6]C[6]H)(NCH)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	H(NC[6]C)	118.8220	0.000	1	118.8220	0.000	1	116.6890	9.099	2	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C-3:H-1:	N[6]-3:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]N[6]H)(COO)(H)	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]N[6]H)(COO)(H)	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(NCH)(H){1|C<4>,1|H<1>,2|C<3>}	H(NC[6]C)	114.5560	0.000	1	114.5560	0.000	1	116.6890	9.099	2	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6,6a]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]2H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]2H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(NC[6a]H)(H){1|C<4>,2|H<1>,4|C<3>}	H(NC[6a]C[6])	107.7650	0.000	1	107.7650	0.000	1	107.7650	0.000	1	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:N[6,6]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]N[6,6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[3x6])(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]N[6,6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[3x6])(NC[6a]H)(H){1|N<3>,2|H<1>,5|C<3>}	H(NC[6a]C[6])	117.8175	0.146	2	117.8175	0.021	2	117.8175	0.021	2	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:S-3:H-1:	C[6,6a]-3:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(NHS)(H){1|O<2>,2|C<3>,3|H<1>}	H(NC[6]S)	121.7170	0.000	1	121.7170	0.000	1	121.7170	0.000	1	117.0741	8.938	18	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]H)2(CCHH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]H)2(CCHH)(NCH){1|C<3>,2|H<1>}	H(NC[6]C)	119.6310	0.000	1	119.6310	0.000	1	120.7130	0.884	3	120.7130	0.884	3	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(CCCH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(CCCH)(NCH){1|C<4>,2|C<3>}	H(NC[6]C)	121.2540	0.109	2	121.2540	0.012	2	120.7130	0.884	3	120.7130	0.884	3	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[5,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(NCH)(H){3|C<4>,4|H<1>}	H(NC[6]C)	118.4475	0.156	2	118.4475	0.024	2	118.4475	0.024	2	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5a,6]C[6]H)(CCO)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[5a,6]C[6]H)(CCO)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(NCH)(H){1|C<3>,1|C<4>,1|S<2>,1|S<4>,2|H<1>}	H(NC[6]C)	119.3290	0.000	1	119.3290	0.000	1	119.3290	0.000	1	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(CC[6a]O)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6]C[6]H)(CC[6a]O)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(NCH)(H){3|H<1>,4|C<4>}	H(NC[6]C)	119.1330	0.252	2	119.1330	0.063	2	119.1330	0.063	2	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]C)	118.3645	0.650	2	118.3645	0.422	2	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(NCH)(H){1|C<4>,2|H<1>,3|C<3>}	H(NC[6]C)	119.6530	0.000	1	119.6530	0.000	1	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]H)(NCH)(H){1|C<4>,3|H<1>,4|C<3>}	H(NC[6]C)	118.3325	0.036	2	118.3325	0.001	2	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HO)(NCH)(H){1|H<1>,4|C<3>}	H(NC[6]C)	120.7560	0.000	1	120.7560	0.000	1	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NCH)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]C)	118.3590	0.000	1	118.3590	0.000	1	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(NCH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	H(NC[6]C)	114.0460	0.000	1	114.0460	0.000	1	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]C)	120.8443	1.405	3	120.8443	1.974	3	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(NCH)(H){2|C<4>,3|C<3>,3|H<1>}	H(NC[6]C)	120.4090	0.146	2	120.4090	0.021	2	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(NCH)(H){2|H<1>,3|C<3>}	H(NC[6]C)	118.0470	0.000	1	118.0470	0.000	1	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(NCH)(H){2|H<1>,3|C<3>}	H(NC[6]C)	118.6520	0.000	1	118.6520	0.000	1	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(NCH)(H){2|H<1>,5|C<3>}	H(NC[6]C)	119.8810	0.000	1	119.8810	0.000	1	119.1337	3.350	16	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NCH)(H){2|C<4>,2|H<1>}	H(NC[6]C)	119.1990	0.000	1	119.1990	0.000	1	119.0220	4.409	9	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HO)(NCH)(H){1|H<1>,1|O<2>,2|C<4>}	H(NC[6]C)	115.7720	0.000	1	115.7720	0.000	1	119.0220	4.409	9	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[6,6]N)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[6,6]N)(C[6]C[6]HH)(NCH)(H){1|C<3>,1|C<4>,2|H<1>}	H(NC[6]C)	118.1800	0.000	1	118.1800	0.000	1	119.0220	4.409	9	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[6,6]O)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[6,6]O)(C[6]C[6]HH)(NCH)(H){2|C<4>,2|H<1>}	H(NC[6]C)	119.4345	0.144	2	119.4345	0.021	2	119.0220	4.409	9	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[6,6a]N)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[6,6a]N)(C[6]C[6]HH)(NCH)(H){2|C<3>,2|H<1>}	H(NC[6]C)	118.0510	0.000	1	118.0510	0.000	1	119.0220	4.409	9	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CHO)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CHO)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(NCH)(H){1|H<1>,1|O<2>,2|C<4>}	H(NC[6]C)	118.1280	0.000	1	118.1280	0.000	1	119.0220	4.409	9	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NCH)(H){2|C<4>,2|H<1>}	H(NC[6]C)	119.3100	0.000	1	119.3100	0.000	1	119.0220	4.409	9	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]N[6,6a]O)(C[6]O[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]N[6,6a]O)(C[6]O[6]HH)(NCH)(H){1|B<3>,1|N<2>}	H(NC[6]C)	123.6890	0.000	1	123.6890	0.000	1	119.0220	4.409	9	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[5a,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5a,6]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]CC)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[5a,6]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]CC)(NC[6a]H)(H){2|H<1>,4|C<3>}	H(NC[6a]C[6])	118.7200	0.000	1	118.7200	0.000	1	118.7200	0.000	1	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5,6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NC[6a]H)(H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	H(NC[6a]C[6])	118.8010	0.000	1	118.8010	0.000	1	118.8010	0.000	1	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6,6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(NC[6a]H)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	H(NC[6a]C[6])	118.3570	0.000	1	118.3570	0.000	1	118.3570	0.000	1	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(NC[6a]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(NC[6a]C[6])	116.4960	0.000	1	115.0883	16.182	3	116.6494	12.666	5	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(NC[6a]H)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	H(NC[6a]C[6])	114.3845	5.421	2	115.0883	16.182	3	116.6494	12.666	5	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(NC[6a]C[6])	118.8800	0.000	1	118.9910	0.025	2	116.6494	12.666	5	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(H){1|O<2>,2|H<1>,3|C<3>}	H(NC[6a]C[6])	119.1020	0.000	1	118.9910	0.025	2	116.6494	12.666	5	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:S-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H){1|O<2>,2|C<3>,3|H<1>}	H(NC[6]S)	121.5440	0.000	1	121.5440	0.000	1	121.3840	0.051	2	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:S-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(NHS)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(NC[6]S)	121.2240	0.000	1	121.2240	0.000	1	121.3840	0.051	2	118.8430	4.510	40	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:3:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:N-3:C-3:	N-3:	N(C[6]C[6,6a]C[6]C)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(COO)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]C)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	H(NC[6a]C[6])	113.6055	4.494	2	113.6055	20.193	2	113.6055	20.193	2	113.6055	20.193	2	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](C[6]C[6]ClH)(O[6]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](C[6]C[6]ClH)(O[6]C[6])(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	119.0840	0.000	1	119.3044	0.186	5	118.4817	10.380	18	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](C[6]C[6]ClH)(O[6]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](C[6]C[6]ClH)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]C)	119.3595	0.477	4	119.3044	0.186	5	118.4817	10.380	18	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]C)	127.6590	0.000	1	127.6590	0.000	1	118.4817	10.380	18	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]C)	117.7860	0.000	1	117.7860	0.000	1	118.4817	10.380	18	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CCO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]C)	116.8463	5.290	3	116.8463	27.981	3	118.4817	10.380	18	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CNO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CNO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]C)	119.6530	0.000	1	119.6530	0.000	1	118.4817	10.380	18	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CNS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CNS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H){1|C<4>,1|O<2>,3|H<1>}	H(NC[6]C)	117.4710	1.170	2	116.9820	1.832	5	118.4817	10.380	18	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CNS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CNS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]C)	116.6560	1.607	3	116.9820	1.832	5	118.4817	10.380	18	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(COO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(COO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]C)	118.9760	0.000	1	118.9760	0.000	1	118.4817	10.380	18	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(COS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(COS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]C)	116.6250	0.000	1	116.6250	0.000	1	118.4817	10.380	18	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(NC[6a]H)(H){1|C<4>,1|O<2>,3|H<1>}	H(NC[6a]C[6])	115.5900	0.000	1	115.4920	12.292	3	114.7731	13.820	7	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(NC[6a]H)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6a]C[6])	115.4430	4.957	2	115.4920	12.292	3	114.7731	13.820	7	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(NC[6a]H)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6a]C[6])	118.5920	0.000	1	118.5920	0.000	1	114.7731	13.820	7	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]H)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6a]C[6])	112.7813	3.892	3	112.7813	15.149	3	114.7731	13.820	7	117.4433	13.695	25	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:3:	3:	C[6]-4:C[6a]-3:H-1:	C[6]-4:O[6]-2:N-3:C-3:	N-3:	N(C[6]C[6]O[6]C)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]CH)(O[6]C[6,6])(NC[6a]H)(COO)	H(NC[6a]C[6])	N(C[6]C[6]O[6]C)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]CH)(O[6]C[6,6])(NC[6a]H)(COO){1|H<1>,3|C<3>}	H(NC[6a]C[6])	117.5550	0.000	1	117.5550	0.000	1	117.5550	0.000	1	117.5550	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:N-3:	N-3:	N(C[6]C[6]O[6]C)(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(NCH)	H(NC[6]C)	N(C[6]C[6]O[6]C)(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	115.5960	0.054	4	115.5960	0.003	4	115.5960	0.003	4	115.5960	0.003	4	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(NCH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	H(NC[6]C)	114.7330	0.000	1	114.7330	0.000	1	116.5790	7.157	3	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(NCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	H(NC[6]C)	115.3570	0.000	1	115.3570	0.000	1	116.5790	7.157	3	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(COO)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]C[6]H)(COO)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(NCH)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(NC[6]C)	119.6470	0.000	1	119.6470	0.000	1	116.5790	7.157	3	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[3,6]HH)(C[6]C[6]C)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[3,6]HH)(C[6]C[6]C)(NCH)(H){1|H<1>,3|C<4>}	H(NC[6]C)	119.2250	0.000	1	119.2250	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[5]C[6]H)(C[6]O[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[5]C[6]H)(C[6]O[6]O)(NCH)(H){1|Fe<10>,2|H<1>,3|C<4>}	H(NC[6]C)	119.3790	0.000	1	119.3790	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(NCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(NC[6]C)	117.0470	0.000	1	117.0470	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NCH)(H){1|C<4>,3|H<1>}	H(NC[6]C)	120.5280	0.611	2	120.5280	0.373	2	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HN)(C[6]C[6]C)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HN)(C[6]C[6]C)(NCH)(H){1|C<3>,1|C<4>,2|H<1>}	H(NC[6]C)	118.6895	1.018	2	118.6895	1.035	2	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(NCH)(H){1|C<3>,1|H<1>,2|C<4>}	H(NC[6]C)	118.1767	2.151	3	118.1767	4.626	3	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]O[6]HO)(C[6]C[6]N)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]O[6]HO)(C[6]C[6]N)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	120.0860	0.000	1	120.0860	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]S[6]HH)(C[6]N[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]S[6]HH)(C[6]N[6]O)(NCH)(H){1|C<3>,1|C<4>,1|O<1>}	H(NC[6]C)	119.7515	0.078	2	119.7515	0.006	2	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[5a,6]C[6a]H)(C[6]N[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[5a,6]C[6a]H)(C[6]N[6]O)(NCH)(H){1|H<1>,4|C<3>}	H(NC[6]C)	118.3270	0.000	1	118.3270	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]O)(NCH)(H){4|C<3>}	H(NC[6]C)	118.6850	0.000	1	118.6850	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]O)(NCH)(H){4|C<3>}	H(NC[6]C)	119.9070	0.000	1	119.9070	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]O)(NCH)(H){5|C<3>}	H(NC[6]C)	116.8650	0.000	1	116.8650	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(NCH)(H){4|C<3>}	H(NC[6]C)	119.2570	0.000	1	119.2570	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]O[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]O[6]O)(NCH)(H){1|C<3>,1|C<4>}	H(NC[6]C)	119.1130	0.000	1	119.1130	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H){1|H<1>,2|C<4>}	H(NC[6]C)	117.8510	0.000	1	117.8510	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(NCH)(H){1|C<3>,1|C<4>,2|H<1>}	H(NC[6]C)	119.7910	1.499	2	119.7910	2.247	2	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(NCH)(H){1|C<4>,3|H<1>}	H(NC[6]C)	118.1980	0.000	1	118.1980	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H){1|C<3>,1|O<2>,2|H<1>}	H(NC[6]C)	111.0415	12.914	2	116.0452	63.657	5	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H){1|C<4>,1|N<3>,1|O<1>}	H(NC[6]C)	117.6940	0.000	1	116.0452	63.657	5	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H){1|C<4>,1|N<3>,2|H<1>}	H(NC[6]C)	120.4840	0.000	1	116.0452	63.657	5	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H){1|C<4>,1|O<2>,2|H<1>}	H(NC[6]C)	119.9650	0.000	1	116.0452	63.657	5	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H){1|C<4>,2|H<1>}	H(NC[6]C)	119.9790	0.000	1	120.8940	1.674	2	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H){1|N<2>,2|C<4>}	H(NC[6]C)	121.8090	0.000	1	120.8940	1.674	2	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HO)(C[6]C[6]C)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HO)(C[6]C[6]C)(NCH)(H){1|C<4>,1|O<2>,2|H<1>}	H(NC[6]C)	118.9400	0.000	1	118.9400	0.000	1	118.6111	11.260	31	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]N[6]H)(CCO)(H)	C[6](C[6]C[6]HO)(N[6]C[6]C)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]N[6]H)(CCO)(H)	C[6](C[6]C[6]HO)(N[6]C[6]C)(NCH)(H){1|C<4>,1|O<1>,2|H<1>}	H(NC[6]C)	118.2805	0.582	2	118.2805	0.339	2	118.2805	0.339	2	118.4234	10.394	36	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:2:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:O-2:	N-3:	N(C[6]C[6]2O)(COO)(H)	C[6](C[6]S[6]HH)(C[6]C[6]O)(NCH)(ON)	H(NC[6]C)	N(C[6]C[6]2O)(COO)(H)	C[6](C[6]S[6]HH)(C[6]C[6]O)(NCH)(ON){1|C<4>,2|H<1>}	H(NC[6]C)	117.5560	0.000	1	117.5560	0.000	1	117.5560	0.000	1	117.5560	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NCH){1|C<3>,3|H<1>}	H(NC[6]C)	118.5890	0.000	1	118.5890	0.000	1	118.6297	0.076	3	117.5674	4.284	8	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH){1|S<4>,2|C<3>}	H(NC[6]C)	118.6500	0.386	2	118.6500	0.149	2	118.6297	0.076	3	117.5674	4.284	8	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6a]C[6]2)(CCO)(H)	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]N[6]O)(NCH)	H(NC[6]C)	N(C[6]C[6a]C[6]2)(CCO)(H)	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]N[6]O)(NCH){1|C<4>,3|H<1>,5|C<3>}	H(NC[6]C)	115.1670	0.000	1	115.1670	0.000	1	117.7332	3.838	4	117.5674	4.284	8	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6a]C[6]2)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CC)(C[6a]C[6a]2)(C[6]O[6]O)(NCH)	H(NC[6]C)	N(C[6]C[6a]C[6]2)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CC)(C[6a]C[6a]2)(C[6]O[6]O)(NCH){2|H<1>,4|C<3>}	H(NC[6]C)	119.2610	0.141	2	119.2610	0.020	2	117.7332	3.838	4	117.5674	4.284	8	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6a]C[6]2)(CC[6a]O)(H)	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(C[6]N[6]O)(NCH)	H(NC[6]C)	N(C[6]C[6a]C[6]2)(CC[6a]O)(H)	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(C[6]N[6]O)(NCH){1|S<4>,2|H<1>,4|C<3>}	H(NC[6]C)	117.2440	0.000	1	117.2440	0.000	1	117.7332	3.838	4	117.5674	4.284	8	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-3:N-3:	N-3:	N(C[6]C[6]N[6]C)(CCO)(H)	C[6](C[6]C[6]HH)(N[6]N[6]C)(COO)(NCH)	H(NC[6]C)	N(C[6]C[6]N[6]C)(CCO)(H)	C[6](C[6]C[6]HH)(N[6]N[6]C)(COO)(NCH){1|H<1>,2|C<3>}	H(NC[6]C)	113.7170	0.000	1	113.7170	0.000	1	113.7170	0.000	1	117.5674	4.284	8	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]O)(CC[6a]HH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]O)(CC[6a]HH)(NCH){1|C<4>,3|C<3>}	H(NC[6]C)	118.3040	0.000	1	118.3040	0.000	1	118.4371	2.269	11	118.4371	2.269	11	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CC[6a]HH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CC[6a]HH)(NCH){2|C<3>}	H(NC[6]C)	118.6290	0.296	2	118.6290	0.087	2	118.4371	2.269	11	118.4371	2.269	11	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CCHH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CCHH)(NCH){4|C<3>}	H(NC[6]C)	117.7350	0.000	1	117.7350	0.000	1	118.4371	2.269	11	118.4371	2.269	11	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]HH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]HH)(NCH){4|C<3>}	H(NC[6]C)	117.7920	0.000	1	117.7920	0.000	1	118.4371	2.269	11	118.4371	2.269	11	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]HN)(C[6]O[6]O)(CC[6a]HH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]HN)(C[6]O[6]O)(CC[6a]HH)(NCH){2|C<3>}	H(NC[6]C)	117.8565	4.314	2	117.8565	18.611	2	118.4371	2.269	11	118.4371	2.269	11	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(CH3)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(CH3)(NCH){2|C<3>,2|C<4>,2|H<1>}	H(NC[6]C)	119.6190	0.000	1	119.6190	0.000	1	118.4371	2.269	11	118.4371	2.269	11	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(CC[6a]HH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(CC[6a]HH)(NCH){1|H<1>,3|C<3>}	H(NC[6]C)	118.2560	0.000	1	118.2560	0.000	1	118.4371	2.269	11	118.4371	2.269	11	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]O)(CC[6a]HH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]O)(CC[6a]HH)(NCH){4|C<3>}	H(NC[6]C)	118.8420	0.000	1	118.8420	0.000	1	118.4371	2.269	11	118.4371	2.269	11	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6a]O[6]H)(C[6]N[6]O)(CH3)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6a]O[6]H)(C[6]N[6]O)(CH3)(NCH){1|C<4>,3|C<3>}	H(NC[6]C)	119.2890	0.000	1	119.2890	0.000	1	118.4371	2.269	11	118.4371	2.269	11	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[3,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[3,6]C[6]H)(COO)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[3,6]C[6]H)(COO)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6]HH)(NCH)(H){1|H<1>,1|O<2>,2|C<4>}	H(NC[6]C)	114.3230	0.000	1	114.3230	0.000	1	114.3230	0.000	1	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,3x6]O[5]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,3x6]O[5]H)(C[6]C[6]HH)(NCH)(H){2|C<3>,2|C<4>,2|H<1>}	H(NC[6]C)	118.5890	0.000	1	118.5890	0.000	1	119.5187	10.684	10	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(NCH)(H){1|O<2>,2|H<1>,3|C<4>}	H(NC[6]C)	119.1900	0.000	1	119.1900	0.000	1	119.5187	10.684	10	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]O[5,6]O[5]H)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]O[5,6]O[5]H)(C[6]C[6]HO)(NCH)(H){1|H<1>,1|O<2>,2|C<4>}	H(NC[6]C)	119.9513	5.568	4	119.9513	31.002	4	119.5187	10.684	10	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(CHO)(H)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]CC)(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]C[6]H)(CHO)(H)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]CC)(NCH)(H){1|Cl<1>,1|C<3>,1|O<2>,2|H<1>,3|C<4>}	H(NC[6]C)	118.4180	0.000	1	118.4180	0.000	1	119.5187	10.684	10	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(CNO)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]C[6]H)(CNO)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(NCH)(H){3|H<1>,5|C<4>}	H(NC[6]C)	119.6080	0.000	2	119.6080	0.000	2	119.5187	10.684	10	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(COO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]C[6]H)(COO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HO)(NCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(NC[6]C)	119.9690	0.000	1	119.9690	0.000	1	119.5187	10.684	10	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(CCO)(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6]C[6]H)(CCO)(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(NCH)(H){1|C<4>,2|H<1>,3|C<3>}	H(NC[6]C)	119.3040	0.000	1	119.3040	0.000	1	118.3451	0.980	7	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]2C)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6]C[6]H)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]2C)(NCH)(H){1|C<3>,4|H<1>,6|C<4>}	H(NC[6]C)	118.9580	0.000	1	118.9580	0.000	1	118.3451	0.980	7	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6]C[6]H)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(NCH)(H){3|H<1>,5|C<4>}	H(NC[6]C)	118.1020	0.000	1	118.1020	0.000	1	118.3451	0.980	7	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(CC[6]O)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6]C[6]H)(CC[6]O)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(NCH)(H){1|C<3>,2|H<1>,4|C<4>}	H(NC[6]C)	117.0050	0.133	2	117.0050	0.018	2	118.3451	0.980	7	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(CNO)(H)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6]C[6]H)(CNO)(H)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(NCH)(H){3|H<1>,5|C<4>}	H(NC[6]C)	119.0210	0.000	2	119.0210	0.000	2	118.3451	0.980	7	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.4238	0.891	6	116.4238	0.793	6	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	115.7430	0.000	1	115.7430	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	115.7440	0.000	1	115.7440	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCN)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCN)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.7860	0.000	1	116.7860	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	113.1845	0.974	4	113.1845	0.949	4	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCN)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCN)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.1204	2.237	10	116.1204	5.004	10	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(NCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(NC[6]C)	120.0490	0.000	1	120.0490	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(NCH)(H){1|N<3>,2|C<4>,2|H<1>}	H(NC[6]C)	115.5160	0.000	1	115.5160	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]HO)(NCH)(H){1|Br<1>,1|C<3>,1|O<2>,2|C<4>}	H(NC[6]C)	109.2370	0.000	1	109.2370	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6,6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6,6]HH)2(NCH)(H){1|N<3>,4|C<4>}	H(NC[6]C)	118.6400	0.000	1	118.6400	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6,6]HO)(C[6]O[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6,6]HO)(C[6]O[6]HH)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	112.3800	0.000	1	112.3800	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6,6]HO)(C[6]O[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6,6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	120.3730	0.000	1	120.3730	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<3>,3|H<1>}	H(NC[6]C)	118.5774	0.678	5	119.0271	1.885	15	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	119.2972	1.690	9	119.0271	1.885	15	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	H(NC[6]C)	118.8440	0.000	1	119.0271	1.885	15	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.1868	1.668	32	118.1868	2.782	32	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H){1|C<4>,1|I<1>,3|H<1>}	H(NC[6]C)	118.4440	0.107	2	117.5602	2.168	4	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.6765	1.835	2	117.5602	2.168	4	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<3>,3|H<1>}	H(NC[6]C)	116.9190	0.000	1	118.6555	1.444	45	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.7196	1.204	37	118.6555	1.444	45	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|N<3>,4|C<4>}	H(NC[6]C)	118.4138	1.197	6	118.6555	1.444	45	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|O<2>,2|C<3>,2|H<1>}	H(NC[6]C)	119.4720	0.000	1	118.6555	1.444	45	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HN)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HN)(C[6]C[6]HO)(NCH)(H){1|C<3>,3|H<1>}	H(NC[6]C)	117.1730	1.745	5	117.1730	3.047	5	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HN)(C[6]O[6]CH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HN)(C[6]O[6]CH)(NCH)(H){1|C<4>,1|H<1>,1|N<2>}	H(NC[6]C)	118.3630	0.000	1	118.3630	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(NCH)(H){1|C<4>,1|O<2>,2|H<1>}	H(NC[6]C)	116.9100	0.000	1	116.9100	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(NCH)(H){1|C<4>,1|H<1>,1|N<2>}	H(NC[6]C)	119.0690	0.000	1	117.6200	3.841	3	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	116.8955	2.129	2	117.6200	3.841	3	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HN)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	122.1390	6.214	2	122.1390	38.614	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|N<2>}	H(NC[6]C)	118.8950	0.000	1	118.9687	0.534	13	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	118.9748	0.763	12	118.9687	0.534	13	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	118.2180	0.612	2	118.2180	0.375	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HO)2(NCH)(H){1|C<4>,2|H<1>,2|O<2>}	H(NC[6]C)	118.5930	0.000	1	118.5930	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]N[6]H)(C[6]O[6]CH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]N[6]H)(C[6]O[6]CH)(NCH)(H){2|H<1>,3|C<4>}	H(NC[6]C)	116.1340	0.000	1	116.1340	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]N[5,6]HH)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]N[5,6]HH)(C[6]C[6]HO)(NCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	119.0600	0.547	2	119.0600	0.300	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(NCH)(H){1|C<4>}	H(NC[6]C)	119.0427	0.098	4	119.0427	0.010	4	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]O[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]O[6]HH)2(NCH)(H){1|C<4>}	H(NC[6]C)	118.2750	0.000	1	118.2750	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	119.1015	0.107	2	119.1015	0.011	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[3,4,5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[3,4,5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	119.6702	0.892	4	119.0970	2.239	5	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[3,4,5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[3,4,5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|N<3>,4|C<4>}	H(NC[6]C)	116.8040	0.000	1	119.0970	2.239	5	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5,6]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5,6]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	119.4230	0.000	1	119.4230	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5]H)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5]H)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.1440	0.000	1	116.1440	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	114.6923	2.372	6	114.6923	5.624	6	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5]O)(H)	C[6](C[6]C[6,6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5]O)(H)	C[6](C[6]C[6,6]HH)2(NCH)(H){1|N<4>,2|C<4>,2|H<1>}	H(NC[6]C)	118.0730	0.000	1	118.0730	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	120.9243	1.005	4	120.9243	1.009	4	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.2078	1.270	8	118.2078	1.613	8	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5]O)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5]O)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	118.1470	0.000	1	118.1470	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5a]H)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5a]H)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	115.9047	2.905	11	115.9047	8.441	11	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5a]O)(H)	C[6](C[6]C[6,6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5a]O)(H)	C[6](C[6]C[6,6]HH)2(NCH)(H){1|N<3>,2|C<4>,2|H<1>}	H(NC[6]C)	118.8893	1.158	4	118.8893	1.341	4	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5a]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5a]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|N<3>,4|H<1>}	H(NC[6]C)	118.2072	0.339	6	118.2072	0.115	6	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5a]W)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5a]W)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	112.0370	0.000	1	112.0370	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6]C)(H)	C[6](C[6]C[6,6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6]C)(H)	C[6](C[6]C[6,6]HH)2(NCH)(H){2|H<1>,3|C<4>}	H(NC[6]C)	116.4610	0.216	2	116.4610	0.047	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	123.2070	4.026	3	123.2070	16.209	3	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6]H)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6]H)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	114.3800	0.000	1	114.3800	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	119.5006	1.371	18	119.5392	2.217	22	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	H(NC[6]C)	119.7130	2.195	4	119.5392	2.217	22	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.5604	1.126	5	118.5604	1.268	5	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6]S)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6]S)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.3190	0.000	1	118.3190	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]C)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]C)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	120.8020	0.000	1	120.8020	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]C)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]C)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.7210	0.000	1	116.7210	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	119.7220	2.011	7	119.7220	4.046	7	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]N)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]N)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.0575	2.917	2	116.0575	8.508	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.7760	0.000	1	117.7760	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(NCH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(NC[6]C)	118.6990	0.000	1	118.6990	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(NCH)(H){1|C<4>,3|C<3>,4|H<1>}	H(NC[6]C)	118.2010	0.000	1	118.2010	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	H(NC[6]C)	116.0690	0.000	1	116.0690	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(NCH)(H){1|H<1>,1|O<2>,3|C<4>}	H(NC[6]C)	118.9830	0.000	1	118.9830	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6]HH)2(NCH)(H){1|N<3>,2|C<4>,2|H<1>}	H(NC[6]C)	115.3707	1.801	3	115.3707	3.244	3	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(NCH)(H){1|C<4>,1|H<1>,2|C<3>}	H(NC[6]C)	119.0220	0.000	1	119.0220	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<4>,1|O<1>,2|H<1>}	H(NC[6]C)	115.8800	0.000	1	116.0940	0.092	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.3080	0.000	1	116.0940	0.092	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.9779	1.168	7	117.9779	1.364	7	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(NC[6]C)	121.9230	0.000	1	119.6145	10.658	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H){1|N<4>,4|H<1>}	H(NC[6]C)	117.3060	0.000	1	119.6145	10.658	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HP)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HP)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.8520	0.000	1	117.8520	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.0465	0.947	2	117.0465	0.896	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.8847	2.282	20	117.9877	4.646	23	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|N<3>,4|C<4>}	H(NC[6]C)	118.6740	0.904	3	117.9877	4.646	23	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	115.2870	0.000	1	115.2870	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)(NCH)(H){1|C<4>,2|N<2>,4|H<1>}	H(NC[6]C)	117.9440	0.000	1	117.9440	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CHN)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CHN)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.1140	0.000	1	118.1140	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CHO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CHO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.8660	0.000	1	118.8660	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CHO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CHO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	118.1660	0.000	1	118.1660	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNN)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNN)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.0367	1.644	19	117.0367	2.702	19	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	H(NC[6]C)	118.2900	1.349	2	118.2900	1.820	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<3>,4|H<1>}	H(NC[6]C)	118.1580	0.000	1	118.1603	3.716	11	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,3|H<1>}	H(NC[6]C)	120.3260	0.000	1	118.1603	3.716	11	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.9199	1.998	9	118.1603	3.716	11	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.1786	1.372	29	118.1169	1.932	30	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){5|C<4>}	H(NC[6]C)	116.3270	0.000	1	118.1169	1.932	30	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNP)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNP)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.1351	2.532	12	117.1351	6.413	12	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.2095	1.021	22	117.2095	1.042	22	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.2953	2.091	31	117.2085	4.109	34	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|N<3>,4|H<1>}	H(NC[6]C)	116.6830	0.981	2	117.2085	4.109	34	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]C[6]HH)2(NCH)(H){5|C<4>}	H(NC[6]C)	115.5700	0.000	1	117.2085	4.109	34	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NCH)(H){1|C<4>,2|C<3>,4|H<1>}	H(NC[6]C)	117.6160	0.061	2	117.6160	0.004	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNS)(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)(NCH)(H){1|C<4>,2|C<3>,4|H<1>}	H(NC[6]C)	117.8305	1.430	2	117.8305	2.046	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[5]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[5]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	120.3600	0.000	1	120.3600	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	119.1935	0.383	2	119.1935	0.146	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[5]Pd)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[5]Pd)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.6680	0.372	2	117.6680	0.138	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[5]S)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[5]S)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.1590	0.000	1	117.1590	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[5]Se)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[5]Se)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	114.0065	0.859	2	114.0065	0.738	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[5a]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[5a]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	119.0691	0.306	8	119.0691	0.094	8	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[5a]Pd)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[5a]Pd)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	113.1810	0.000	1	113.1810	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[6]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[6]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.0370	0.868	6	117.0370	0.753	6	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[6]Se)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[6]Se)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	113.0297	1.766	3	113.0297	3.117	3	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	120.0733	1.534	6	119.5914	2.726	8	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	H(NC[6]C)	118.1455	1.320	2	119.5914	2.726	8	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(NCH)(H){1|C<4>,1|H<1>,1|P<4>}	H(NC[6]C)	119.1860	0.000	1	119.1860	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<3>,1|H<1>,1|I<1>,1|O<2>}	H(NC[6]C)	127.9790	0.000	1	120.3365	27.941	4	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.7890	1.724	3	120.3365	27.941	4	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H){1|C<3>,1|O<2>,2|H<1>}	H(NC[6]C)	121.2670	0.000	1	121.2670	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<3>,1|C<4>,3|H<1>}	H(NC[6]C)	117.9130	2.693	2	118.4241	3.823	24	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.5944	2.009	20	118.4241	3.823	24	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|N<3>,4|C<4>}	H(NC[6]C)	117.4350	0.000	1	118.4241	3.823	24	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)2(NCH)(H){5|C<4>}	H(NC[6]C)	117.0310	0.000	1	118.4241	3.823	24	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	118.8520	0.330	2	118.8520	0.109	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HO)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HO)2(NCH)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	H(NC[6]C)	118.3200	0.000	1	118.3200	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(NCH)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]C)	118.3620	0.000	1	118.3620	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COP)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COP)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	120.5230	0.078	2	120.5230	0.006	2	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(COS)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(COS)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.5990	0.000	1	118.5990	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CPdN)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CPdN)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.7177	1.571	4	116.7177	2.467	4	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CRuC)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CRuC)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.8990	0.000	1	116.8990	0.000	1	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CSeN)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CSeN)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	112.7670	1.352	6	112.7670	1.828	6	117.8900	4.884	524	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C[4]-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(C[4]C[4]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NC[4]H)(H)	H(NC[4]C[6])	N(C[6]C[6]2H)(C[4]C[4]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NC[4]H)(H){1|C<4>,4|H<1>}	H(NC[4]C[6])	114.4745	0.606	2	114.4745	0.367	2	114.4745	0.367	2	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C[5]-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(C[5]C[5]2)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H)	H(NC[5]C[6])	N(C[6]C[6]2H)(C[5]C[5]2)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H){1|C<4>,4|H<1>}	H(NC[5]C[6])	118.2590	1.655	4	118.2590	2.739	4	118.5930	2.612	5	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C[5]-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(C[5]N[5]2)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H)	H(NC[5]C[6])	N(C[6]C[6]2H)(C[5]N[5]2)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H){1|C<4>,4|H<1>}	H(NC[5]C[6])	119.9290	0.000	1	119.9290	0.000	1	118.5930	2.612	5	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(NC[6]H)(H)	H(NC[6]2)	N(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(NC[6]H)(H){2|C<3>,2|H<1>}	H(NC[6]2)	112.2180	0.000	1	112.2180	0.000	1	116.2447	3.664	9	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H)	H(NC[6]2)	N(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H){1|C<4>,4|H<1>}	H(NC[6]2)	116.2715	1.022	6	116.4800	1.175	7	116.2447	3.664	9	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H)	H(NC[6]2)	N(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H){1|N<3>,4|C<4>}	H(NC[6]2)	117.7310	0.000	1	116.4800	1.175	7	116.2447	3.664	9	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(C[6]N[6]2)(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H)	H(NC[6]2)	N(C[6]C[6]2H)(C[6]N[6]2)(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H){1|N<3>,4|C<4>}	H(NC[6]2)	118.6240	0.000	1	118.6240	0.000	1	116.2447	3.664	9	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(NC[6a]H)(H){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	H(NC[6a]C[6])	117.9490	0.000	1	117.9490	0.000	1	117.9490	0.000	1	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(NC[6a]H)(H){1|F<1>,3|C<4>,4|H<1>}	H(NC[6a]C[6])	117.1280	0.000	1	117.1280	0.000	1	117.1280	0.000	1	117.8848	4.988	560	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:2:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:C-2:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(NCH)(CN)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(NCH)(CN){1|C<4>,4|H<1>}	H(NC[6]C)	114.1780	0.000	1	114.1780	0.000	1	114.1780	0.000	1	114.1780	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6,6]C[6]C)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHH)(NCH)	H(NC[6]C)	N(C[6]C[6,6]C[6]C)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHH)(NCH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	H(NC[6]C)	116.7900	0.000	1	116.7900	0.000	1	116.7900	0.000	1	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CCC)(H)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCC)(H)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CNO)(NCH){1|N<3>,3|C<4>,4|H<1>}	H(NC[6]C)	118.7790	0.000	1	118.7790	0.000	1	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	117.9810	0.000	1	117.9810	0.000	1	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	119.2513	0.157	3	118.9898	0.144	5	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|N<3>,4|H<1>}	H(NC[6]C)	118.5975	0.114	2	118.9898	0.144	5	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)2(COO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)2(COO)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	118.0450	2.397	3	118.0450	5.746	3	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(COO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(COO)(NCH){1|C<4>}	H(NC[6]C)	117.9300	0.000	1	117.9300	0.000	1	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[5]O)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[5]O)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	117.2263	2.159	3	117.2263	4.661	3	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[6]O)(H)	C[6](C[6]O[6]HH)2(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6]O)(H)	C[6](C[6]O[6]HH)2(CNO)(NCH){1|C<4>}	H(NC[6]C)	118.4780	2.155	3	118.4780	4.643	3	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[6]O)(H)	C[6](C[6]O[6]HH)2(COO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6]O)(H)	C[6](C[6]O[6]HH)2(COO)(NCH){1|C<4>}	H(NC[6]C)	120.8875	2.254	2	120.8875	5.078	2	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH){1|C<3>,4|H<1>}	H(NC[6]C)	118.1600	0.000	1	118.1600	0.000	1	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CNO)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[6]C)	117.4800	0.000	1	117.4800	0.000	1	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<3>,1|C<4>,3|H<1>}	H(NC[6]C)	117.1690	0.000	1	117.3395	0.058	2	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	117.5100	0.000	1	117.3395	0.058	2	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(COO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(COO)(NCH){1|C<3>,4|H<1>}	H(NC[6]C)	118.0750	0.919	2	118.0750	0.845	2	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH){3|C<3>,3|H<1>}	H(NC[6]C)	116.3795	3.956	2	116.3795	15.652	2	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CHO)(H)	C[6](C[6]C[6a]C[6]H)2(COO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CHO)(H)	C[6](C[6]C[6a]C[6]H)2(COO)(NCH){4|H<1>,5|C<3>}	H(NC[6]C)	113.8550	0.000	1	113.8550	0.000	1	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	118.8197	1.317	3	118.8197	1.735	3	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]O[6]HH)2(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]O[6]HH)2(CNO)(NCH){1|C<4>}	H(NC[6]C)	119.8390	2.568	2	119.8390	6.596	2	118.2388	3.674	33	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:N-3:N-3:	N-3:	N(C[6]C[6]2N)(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NC[6]H)2	H(NC[6]2)	N(C[6]C[6]2N)(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NC[6]H)2{2|C<4>,3|H<1>}	H(NC[6]2)	118.1980	1.462	2	118.1980	2.138	2	117.5750	2.234	3	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:N-3:N-3:	N-3:	N(C[6]C[6]2N)(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)2(NC[6]H)2	H(NC[6]2)	N(C[6]C[6]2N)(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)2(NC[6]H)2{1|C<4>,4|H<1>}	H(NC[6]2)	116.3290	0.000	1	116.3290	0.000	1	117.5750	2.234	3	118.1459	3.476	37	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CH3)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CH3)(NCH){1|H<1>,1|O<2>,3|C<4>}	H(NC[6]C)	114.5500	0.000	1	114.5500	0.000	1	116.9120	1.768	9	117.2779	2.911	10	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)2(CCHH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)2(CCHH)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	116.8080	0.000	1	116.8080	0.000	1	116.9120	1.768	9	117.2779	2.911	10	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)2(CH3)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)2(CH3)(NCH){1|Br<1>,1|C<4>,3|H<1>}	H(NC[6]C)	119.4080	0.000	1	119.4080	0.000	1	116.9120	1.768	9	117.2779	2.911	10	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]O[6]HH)2(CHHO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]O[6]HH)2(CHHO)(NCH){1|C<4>}	H(NC[6]C)	116.2870	0.000	1	116.2870	0.000	1	116.9120	1.768	9	117.2779	2.911	10	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(CCHH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(CCHH)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	116.9710	0.000	1	116.9710	0.000	1	116.9120	1.768	9	117.2779	2.911	10	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(CH3)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6]HH)2(CH3)(NCH){1|C<3>,1|O<2>,3|H<1>}	H(NC[6]C)	116.6760	0.569	2	116.6760	0.323	2	116.9120	1.768	9	117.2779	2.911	10	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6]HH)2(CCHH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6]HH)2(CCHH)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	116.7120	0.000	1	116.7120	0.000	1	116.9120	1.768	9	117.2779	2.911	10	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(CC[6a]HH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(CC[6a]HH)(NCH){1|C<3>,1|H<1>}	H(NC[6]C)	118.1200	0.000	1	118.1200	0.000	1	116.9120	1.768	9	117.2779	2.911	10	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-4:N-3:	N-3:	N(C[6]C[6]3)(CCC)(H)	C[6](C[6]C[6]2H)(C[6]C[6]HH)2(NCH)	H(NC[6]C)	N(C[6]C[6]3)(CCC)(H)	C[6](C[6]C[6]2H)(C[6]C[6]HH)2(NCH){1|C<3>,1|N<3>,3|C<4>,6|H<1>}	H(NC[6]C)	120.5710	0.000	1	120.5710	0.000	1	120.5710	0.000	1	117.2779	2.911	10	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	3:3:3:1:	3:	C[6]-4:S-4:H-1:	C[6,6a]-3:N[6,6]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]N[6,6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6,6])(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]N[6,6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6,6])(NHS)(H){1|N<3>,3|H<1>,4|C<3>}	H(NC[6]S)	117.6930	0.000	1	117.6930	0.000	1	117.6930	0.000	1	117.6930	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(PC[6a]2S)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHP)(H)	H(NC[6]P)	N(C[6]C[6,6a]C[6]H)(PC[6a]2S)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHP)(H){1|O<2>,2|C<3>,3|H<1>}	H(NC[6]P)	119.7700	0.000	1	119.7700	0.000	1	119.7700	0.000	1	118.5288	1.379	5	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[5a,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(NHS)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]S)	116.7860	0.000	1	116.7860	0.000	1	116.7860	0.000	1	118.5288	1.379	5	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H){2|H<1>,3|C<3>}	H(NC[6]S)	117.9530	0.000	1	117.9530	0.000	1	118.5660	0.752	2	118.5288	1.379	5	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SO3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SO3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]S)	119.1790	0.000	1	119.1790	0.000	1	118.5660	0.752	2	118.5288	1.379	5	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(NHS)(H){2|C<3>}	H(NC[6]S)	118.9560	0.000	1	118.9560	0.000	1	118.9560	0.000	1	118.5288	1.379	5	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:3:	3:	C[6]-4:S-4:H-1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6a]C[6]2)(SC[6a]OO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]H)(NHS)	H(NC[6]S)	N(C[6]C[6a]C[6]2)(SC[6a]OO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]H)(NHS){1|C<4>,2|C<3>,5|H<1>}	H(NC[6]S)	114.9730	0.000	1	114.9730	0.000	1	114.9730	0.000	1	114.9730	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:2:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CC[6a]HH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CC[6a]HH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H){1|C<4>,1|O<2>,3|H<1>}	H(NC[6]C)	121.8960	0.000	1	121.8960	0.000	1	121.8960	0.000	1	120.2690	5.294	2	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:2:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(SCOO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NHS)(H)	H(NC[6]S)	N(C[6]C[6]O[6]H)(SCOO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NHS)(H){1|C<4>,1|O<2>,3|H<1>}	H(NC[6]S)	118.6420	0.000	1	118.6420	0.000	1	118.6420	0.000	1	120.2690	5.294	2	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:H-1:	C[6,6]-4:C[6,6a]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(NCH)(H){1|C<4>,3|H<1>,4|C<3>}	H(NC[6]C)	122.4090	0.000	1	122.4090	0.000	1	122.4090	0.000	1	122.4090	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:4:3:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(NHS)	H(NC[6]S)	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(NHS){2|C<4>,2|H<1>}	H(NC[6]S)	113.4070	0.000	1	113.4070	0.000	1	113.4070	0.000	1	113.4070	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	120.7790	0.000	1	120.7790	0.000	1	119.1437	9.820	4	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6,6]HS)(C[6]O[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6,6]HS)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	122.5530	0.000	1	122.5530	0.000	1	119.1437	9.820	4	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNPW)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNPW)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	115.5170	0.000	1	115.5170	0.000	1	119.1437	9.820	4	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CYbNN)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CYbNN)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	117.7260	0.000	1	117.7260	0.000	1	119.1437	9.820	4	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PC[6a]3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PC[6a]3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	120.5800	0.000	1	120.5800	0.000	1	117.2336	3.583	25	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PN3)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PN3)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	117.3850	0.738	6	117.3850	0.545	6	117.2336	3.583	25	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	116.5723	1.777	10	116.5723	3.158	10	117.2336	3.583	25	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PNNS)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PNNS)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	120.4410	0.000	1	120.4410	0.000	1	117.2336	3.583	25	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PO3)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PO3)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	116.1200	2.925	3	116.1200	8.556	3	117.2336	3.583	25	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PRuCC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PRuCC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	117.8565	1.467	4	117.8565	2.153	4	117.2336	3.583	25	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	C[6](C[6]C[6]HH)2(NP[6]H)(H)	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	C[6](C[6]C[6]HH)2(NP[6]H)(H){1|C<4>,4|H<1>}	H(NC[6]P[6])	116.0802	3.166	11	116.0802	10.025	11	116.0802	10.025	11	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[3,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[3,6]C[6]H)(SO3)(H)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[3,6]C[6]H)(SO3)(H)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NHS)(H){1|C<3>,1|C<4>,4|H<1>}	H(NC[6]S)	121.3940	0.000	1	121.3940	0.000	1	121.3940	0.000	1	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H){1|Se<2>,1|O<2>,2|C<4>,2|H<1>}	H(NC[6]S)	119.4200	0.000	1	119.4200	0.000	1	119.4200	0.000	1	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){1|N<3>,4|C<4>}	H(NC[6]S)	118.6290	0.000	1	118.6290	0.000	1	118.6851	0.900	13	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(NHS)(H){2|C<4>,3|H<1>}	H(NC[6]S)	119.2560	0.000	1	119.2560	0.000	1	118.6851	0.900	13	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(NHS)(H){1|H<1>,2|C<3>}	H(NC[6]S)	117.0260	0.000	1	117.0260	0.000	1	118.6851	0.900	13	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]HH)(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	119.4210	0.000	1	119.4210	0.000	1	118.6851	0.900	13	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]FH)(C[6]C[6]HO)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]FH)(C[6]C[6]HO)(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	119.8090	0.000	1	119.8090	0.000	1	118.6851	0.900	13	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	118.2957	0.983	3	118.2957	0.967	3	118.6851	0.900	13	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	118.7110	1.307	2	118.7110	1.708	2	118.6851	0.900	13	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){1|S<3>,4|H<1>}	H(NC[6]S)	118.0510	0.000	1	118.9590	1.649	2	118.6851	0.900	13	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){5|C<4>}	H(NC[6]S)	119.8670	0.000	1	118.9590	1.649	2	118.6851	0.900	13	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]Se[6]CH)(C[6]C[6]HN)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]Se[6]CH)(C[6]C[6]HN)(NHS)(H){1|Se<2>,1|C<4>,1|H<1>}	H(NC[6]S)	118.5380	0.000	1	118.5380	0.000	1	118.6851	0.900	13	117.6003	5.515	55	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:3:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(COO)(NHS)	H(NC[6]S)	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(COO)(NHS){1|C<4>,4|H<1>}	H(NC[6]S)	117.9730	0.000	1	117.9730	0.000	1	117.9730	0.000	1	117.9730	0.000	1	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:4:3:	3:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(CCHH)(NHS)	H(NC[6]S)	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(CCHH)(NHS){1|Se<2>,1|C<4>,1|O<2>,3|H<1>}	H(NC[6]S)	116.0260	0.000	1	116.0260	0.000	1	116.0260	0.000	1	116.3620	0.226	2	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP2_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:4:3:	3:	C[6]-4:S-4:H-1:	C[6,6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6,6]C[6]C)(SC[6a]OO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]S[6]HH)(CH3)(NHS)	H(NC[6]S)	N(C[6]C[6,6]C[6]C)(SC[6a]OO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]S[6]HH)(CH3)(NHS){1|C<3>,1|C<4>,4|H<1>}	H(NC[6]S)	116.6980	0.000	1	116.6980	0.000	1	116.6980	0.000	1	116.3620	0.226	2	117.8610	5.800	906	117.8004	5.839	1012
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:1:1:	4:3:3:3:	3:	C[3x6]-4:H-1:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	N-3:	N(C[3x6]C[6,6]3)(H)2	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]H)2(NHH)	H(NC[3x6]H)	N(C[3x6]C[6,6]3)(H)2	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]H)2(NHH){1|H<1>,3|C<4>}	H(NC[3x6]H)	109.5015	0.523	2	109.5015	0.273	2	109.5015	0.273	2	109.5015	0.273	2	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:1:1:	4:4:4:3:	3:	C[3x6]-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(H)2	C[3x6](C[6,6]N[3x6]HH)3(NHH)	H(NC[3x6]H)	N(C[3x6]C[6,6]3)(H)2	C[3x6](C[6,6]N[3x6]HH)3(NHH){3|C<4>}	H(NC[3x6]H)	109.9780	3.414	2	109.9780	11.655	2	109.9780	11.655	2	109.9780	11.655	2	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[6]O)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6]O)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	112.9350	0.000	1	112.9350	0.000	1	112.9350	0.000	1	112.9350	0.000	1	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:C-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CCHH)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CCHH)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){1|O<2>,2|H<1>,3|C<4>}	H(NC[3x6]C)	108.8350	0.000	1	108.8350	0.000	1	110.2805	48.761	6	114.7654	20.313	27	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:C-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[6a]CH)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6a]CH)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	106.9767	4.272	3	106.9767	18.246	3	110.2805	48.761	6	114.7654	20.313	27	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:C-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(CC[6a]HH)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6a]HH)(H)	C[3x6](C[6,6]C[3x6]HH)3(NCH){3|C<4>,3|H<1>}	H(NC[3x6]C)	115.9590	10.392	2	115.9590	107.986	2	110.2805	48.761	6	114.7654	20.313	27	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:C[6]-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(C[6]C[6]2C)(H)	C[3x6](C[6,6]C[3x6]HH)3(NC[6]H)	H(NC[3x6]C[6])	N(C[3x6]C[6,6]3)(C[6]C[6]2C)(H)	C[3x6](C[6,6]C[3x6]HH)3(NC[6]H){3|C<4>,3|H<1>}	H(NC[3x6]C[6])	117.6960	0.000	1	117.6960	0.000	1	117.6960	0.000	1	114.7654	20.313	27	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:P-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(PC[6a]2C[5])(H)	C[3x6](C[6,6]C[3x6]HH)3(NHP)	H(NC[3x6]P)	N(C[3x6]C[6,6]3)(PC[6a]2C[5])(H)	C[3x6](C[6,6]C[3x6]HH)3(NHP){3|C<4>,3|H<1>}	H(NC[3x6]P)	115.6100	0.000	1	115.6100	0.000	1	115.6100	0.000	1	114.7654	20.313	27	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:S-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(SC[6a]NO)(H)	C[3x6](C[6,6]C[4x6]HH)3(NHS)	H(NC[3x6]S)	N(C[3x6]C[6,6]3)(SC[6a]NO)(H)	C[3x6](C[6,6]C[4x6]HH)3(NHS){3|C<4>,3|H<1>}	H(NC[3x6]S)	114.9160	4.931	2	114.9160	24.318	2	115.9831	7.010	19	114.7654	20.313	27	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:S-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS)	H(NC[3x6]S)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS){1|H<1>,5|C<4>}	H(NC[3x6]S)	117.0360	1.727	8	116.1086	6.208	17	115.9831	7.010	19	114.7654	20.313	27	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[3x6]	H	4:4:1:	4:4:4:3:	3:	C[3x6]-4:S-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS)	H(NC[3x6]S)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS){3|C<4>,3|H<1>}	H(NC[3x6]S)	115.2842	2.860	9	116.1086	6.208	17	115.9831	7.010	19	114.7654	20.313	27	114.0800	20.311	32	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:1:1:	2:4:4:3:	3:	C[6,6]-4:H-1:H-1:	O[6,6]-2:C[6]-4:C[6]-4:N-3:	N-3:	N(C[6,6]O[6,6]C[6]2)(H)2	C[6,6](O[6,6]C[6,6])(C[6]C[6]FF)(C[6]C[6]HO)(NHH)	H(NC[6,6]H)	N(C[6,6]O[6,6]C[6]2)(H)2	C[6,6](O[6,6]C[6,6])(C[6]C[6]FF)(C[6]C[6]HO)(NHH){1|O<2>,2|H<1>,4|C<4>}	H(NC[6,6]H)	109.8230	1.213	2	109.8230	1.472	2	109.8230	1.472	2	109.8230	1.472	2	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:1:1:	3:3:4:3:	3:	C[6,6]-4:H-1:H-1:	C[6,6a]-3:C[6,6]-3:C[6]-4:N-3:	N-3:	N(C[6,6]C[6,6a]C[6,6]C[6])(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C)(C[6]C[6]HH)(NHH)	H(NC[6,6]H)	N(C[6,6]C[6,6a]C[6,6]C[6])(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C)(C[6]C[6]HH)(NHH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	H(NC[6,6]H)	111.8265	4.148	16	111.8265	17.204	16	111.8265	17.204	16	111.8265	17.204	16	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:1:1:	4:2:2:3:	3:	C[6,6]-4:H-1:H-1:	C[6,6]-4:O[6]-2:O[6]-2:N-3:	N-3:	N(C[6,6]C[6,6]O[6]2)(H)2	C[6,6](C[6,6]N[6,6]HH)(O[6]C[6])2(NHH)	H(NC[6,6]H)	N(C[6,6]C[6,6]O[6]2)(H)2	C[6,6](C[6,6]N[6,6]HH)(O[6]C[6])2(NHH){3|C<4>,4|H<1>}	H(NC[6,6]H)	109.2220	3.668	6	109.2220	13.453	6	109.2220	13.453	6	109.2220	13.453	6	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:1:1:	4:4:3:1:	3:	C[6,6]-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:N-3:H-1:	N-3:	N(C[6,6]C[3x6]C[6,6]H)(H)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HN)(NHH)(H)	H(NC[6,6]H)	N(C[6,6]C[3x6]C[6,6]H)(H)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HN)(NHH)(H){1|H<1>,4|C<3>}	H(NC[6,6]H)	110.8309	2.102	10	110.8309	4.420	10	111.1180	4.369	12	111.1180	4.369	12	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:1:1:	4:4:3:1:	3:	C[6,6]-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:N-3:H-1:	N-3:	N(C[6,6]C[3x6]C[6,6]H)(H)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HO)(NHH)(H)	H(NC[6,6]H)	N(C[6,6]C[3x6]C[6,6]H)(H)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HO)(NHH)(H){1|H<1>,4|C<3>}	H(NC[6,6]H)	112.5535	1.826	2	112.5535	3.336	2	111.1180	4.369	12	111.1180	4.369	12	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C[6a]-3:H-1:	C[3x6]-4:C[3x6]-4:N-3:H-1:	N-3:	N(C[6,6]C[3x6]2H)(C[6a]C[6a]2)(H)	C[6,6](C[3x6]C[3x6]C[6]2)(C[3x6]C[6,6]2H)(NC[6a]H)(H)	H(NC[6,6]C[6a])	N(C[6,6]C[3x6]2H)(C[6a]C[6a]2)(H)	C[6,6](C[3x6]C[3x6]C[6]2)(C[3x6]C[6,6]2H)(NC[6a]H)(H){1|O<1>,4|C<4>,7|H<1>}	H(NC[6,6]C[6a])	117.3515	1.619	2	117.3515	2.620	2	117.3515	2.620	2	117.3515	2.620	2	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:3:1:	4:4:4:3:	3:	C[6,6]-4:C-3:H-1:	C[5,6]-4:C[6,6]-4:C[6]-4:N-3:	N-3:	N(C[6,6]C[5,6]C[6,6]C[6])(COO)(H)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6,6]CH)(C[6]C[6]HO)(NCH)	H(NC[6,6]C)	N(C[6,6]C[5,6]C[6,6]C[6])(COO)(H)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6,6]CH)(C[6]C[6]HO)(NCH){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	H(NC[6,6]C)	116.1260	0.000	1	116.1260	0.000	1	116.1260	0.000	1	116.1260	0.000	1	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:4:1:	4:3:3:1:	3:	C[6,6]-4:S-4:H-1:	C[4,6,6]-4:C[6,6]-3:N-3:H-1:	N-3:	N(C[6,6]C[4,6,6]C[6,6]H)(SC[6a]NO)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(NHS)(H)	H(NC[6,6]S)	N(C[6,6]C[4,6,6]C[6,6]H)(SC[6a]NO)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(NHS)(H){2|H<1>,4|C<4>}	H(NC[6,6]S)	119.3490	0.000	1	119.3490	0.000	1	119.3490	0.000	1	119.3490	0.000	1	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:4:1:	4:3:4:3:	3:	C[6,6]-4:C-4:H-1:	C[6,6]-4:C[6]-3:C[6]-4:N-3:	N-3:	N(C[6,6]C[6,6]C[6]2)(CH3)(H)	C[6,6](C[6,6]C[6]2O)(C[6]N[6,6]O)(C[6]C[6]HH)(NCH)	H(NC[6,6]C)	N(C[6,6]C[6,6]C[6]2)(CH3)(H)	C[6,6](C[6,6]C[6]2O)(C[6]N[6,6]O)(C[6]C[6]HH)(NCH){4|H<1>,5|C<4>}	H(NC[6,6]C)	110.0400	0.000	1	110.0400	0.000	1	110.0400	0.000	1	110.0400	0.000	1	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:H-1:	C[3x6]-4:C[3x6]-4:N-3:H-1:	N-3:	N(C[6,6]C[3x6]2H)(CCHH)(H)	C[6,6](C[3x6]C[6,6]2H)2(NCH)(H)	H(NC[6,6]C)	N(C[6,6]C[3x6]2H)(CCHH)(H)	C[6,6](C[3x6]C[6,6]2H)2(NCH)(H){2|C<4>,8|H<1>}	H(NC[6,6]C)	110.5790	0.000	1	110.5790	0.000	1	110.5790	0.000	1	111.1725	0.704	2	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6,6]	H	4:4:1:	4:4:3:1:	3:	C[6,6]-4:S-4:H-1:	C[3x6]-4:C[6,6]-4:N-3:H-1:	N-3:	N(C[6,6]C[3x6]C[6,6]H)(SC[6a]OO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HN)(NHS)(H)	H(NC[6,6]S)	N(C[6,6]C[3x6]C[6,6]H)(SC[6a]OO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HN)(NHS)(H){1|H<1>,4|C<3>}	H(NC[6,6]S)	111.7660	0.000	1	111.7660	0.000	1	111.7660	0.000	1	111.1725	0.704	2	111.6321	13.607	43	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	3:4:3:1:	3:	N[5a]-3:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]C[6]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(NN[5a]H)(H)	H(NN[5a]C[6])	N(N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]C[6]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(NN[5a]H)(H){3|H<1>,5|C<3>}	H(NN[5a]C[6])	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(CC[5x3,5x5,20x6]N)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(CC[5x3,5x5,20x6]N)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	111.6040	0.000	1	111.6040	0.000	1	111.6040	0.000	1	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5a]C[5a,5a]C[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H)	H(NC[5a]C[6])	N(C[5a]C[5a,5a]C[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H){1|C<4>,4|H<1>}	H(NC[5a]C[6])	107.1370	0.000	1	107.1370	0.000	1	110.9418	9.584	5	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5a]N[5a,6a]C[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H)	H(NC[5a]C[6])	N(C[5a]N[5a,6a]C[5a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H){1|C<4>,4|H<1>}	H(NC[5a]C[6])	111.9010	0.000	1	111.9010	0.000	1	110.9418	9.584	5	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NC[5a]H)(H)	H(NC[5a]C[6])	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NC[5a]H)(H){1|C<4>,4|H<1>}	H(NC[5a]C[6])	110.4765	2.872	2	110.4765	8.246	2	110.9418	9.584	5	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H)	H(NC[5a]C[6])	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5a]H)(H){1|C<4>,4|H<1>}	H(NC[5a]C[6])	114.7180	0.000	1	114.7180	0.000	1	110.9418	9.584	5	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a,6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a,6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|C<4>}	H(NC[6a]C[6])	108.6860	0.000	1	108.6860	0.000	1	111.8272	15.681	9	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a,6a]C[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NC[6a]H)(H){1|C<4>,4|H<1>}	H(NC[6a]C[6])	110.8490	0.000	1	110.8490	0.000	1	111.8272	15.681	9	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6,6a]C[6a]2)(C[6]N[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6,6a]C[6a]2)(C[6]N[6]HH)(NC[6a]H)(H){1|H<1>,6|C<3>}	H(NC[6a]C[6])	109.8660	0.000	1	109.8660	0.000	1	111.8272	15.681	9	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(NC[6a]H)(H){1|C<4>,4|H<1>}	H(NC[6a]C[6])	113.8710	0.000	1	113.8710	0.000	1	111.8272	15.681	9	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,1|N<3>,3|H<1>}	H(NC[6a]C[6])	113.4087	0.370	3	113.4087	0.137	3	111.8272	15.681	9	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NC[6a]H)(H){1|In<4>,2|C<4>,5|H<1>}	H(NC[6a]C[6])	104.4530	0.000	1	104.4530	0.000	1	111.8272	15.681	9	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]N[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6a]N[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>}	H(NC[6a]C[6])	118.4940	0.000	1	118.4940	0.000	1	111.8272	15.681	9	111.5172	11.879	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	3:3:2:3:	3:	C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:O[6]-2:N-3:	N-3:	N(C[6]C[6,6a]C[6a]O[6])(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]O[6])(NHH)	H(NC[6]H)	N(C[6]C[6,6a]C[6a]O[6])(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]O[6])(NHH){1|C<4>,3|H<1>,4|C<3>}	H(NC[6]H)	108.8300	1.116	2	108.8300	1.245	2	108.8300	1.245	2	108.8300	1.245	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	3:3:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-3:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]H)(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]H)(NHH)(H){1|H<1>,2|C<3>}	H(NC[6]H)	116.8480	5.397	2	116.8480	29.124	2	116.8480	29.124	2	113.5565	25.392	4	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	3:3:3:1:	3:	C[6]-4:H-1:H-1:	N[6]-3:N[6]-3:N-3:H-1:	N-3:	N(C[6]N[6]2H)(H)2	C[6](N[6]C[6a]C[6])2(NHH)(H)	H(NC[6]H)	N(C[6]N[6]2H)(H)2	C[6](N[6]C[6a]C[6])2(NHH)(H){1|C<4>,2|O<1>,4|C<3>}	H(NC[6]H)	110.2650	1.928	2	110.2650	3.716	2	110.2650	3.716	2	113.5565	25.392	4	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	3:3:3:3:	3:	C[6]-4:H-1:H-1:	C[6]-3:C[6a]-3:N[6]-3:N-3:	N-3:	N(C[6]C[6a]C[6]N[6])(H)2	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(N[6]C[6]C)(NHH)	H(NC[6]H)	N(C[6]C[6a]C[6]N[6])(H)2	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(N[6]C[6]C)(NHH){1|O<1>,2|H<1>,4|C<3>}	H(NC[6]H)	110.2548	1.944	4	110.2548	3.781	4	110.2548	3.781	4	110.2548	3.781	4	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	3:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(NHH)(H)	H(NC[6]H)	N(C[6]C[6,6a]C[6]H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(NHH)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	H(NC[6]H)	111.3575	0.566	2	111.3575	0.321	2	111.3575	0.321	2	111.3575	0.321	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	3:4:3:3:	3:	C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6a]C[6]2)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NHH)	H(NC[6]H)	N(C[6]C[6a]C[6]2)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NHH){1|Cl<1>,1|C<4>,1|O<2>,2|C<3>,4|H<1>}	H(NC[6]H)	110.2986	1.499	12	110.6052	1.976	20	110.6052	1.976	20	110.6052	1.976	20	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	3:4:3:3:	3:	C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6a]C[6]2)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NHH)	H(NC[6]H)	N(C[6]C[6a]C[6]2)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NHH){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	H(NC[6]H)	111.0653	1.194	8	110.6052	1.976	20	110.6052	1.976	20	110.6052	1.976	20	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:2:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(H)2	C[6](C[6]C[6]ClH)(O[6]C[6])(NHH)(H)	H(NC[6]H)	N(C[6]C[6]O[6]H)(H)2	C[6](C[6]C[6]ClH)(O[6]C[6])(NHH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]H)	120.0150	0.067	4	120.0150	0.004	4	117.7913	16.829	6	117.7913	16.829	6	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:2:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(NHH)(H)	H(NC[6]H)	N(C[6]C[6]O[6]H)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(NHH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]H)	113.3440	4.979	2	113.3440	24.795	2	117.7913	16.829	6	117.7913	16.829	6	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:3:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]H)(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]H)(NHH)(H){1|C<4>,1|O<2>,2|H<1>}	H(NC[6]H)	120.0100	0.083	2	120.0100	0.007	2	120.0100	0.007	2	120.0100	0.007	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:3:4:3:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NHH)	H(NC[6]H)	N(C[6]C[6]2C)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NHH){1|C<4>,3|H<1>}	H(NC[6]H)	111.5125	0.332	2	111.5125	0.110	2	111.5125	0.110	2	111.5125	0.110	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(H)2	C[6](C[6,6]C[6,6]2H)(C[6]O[6]CC)(NHH)(H)	H(NC[6]H)	N(C[6]C[6,6]C[6]H)(H)2	C[6](C[6,6]C[6,6]2H)(C[6]O[6]CC)(NHH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(NC[6]H)	111.9005	0.374	2	111.9005	0.140	2	111.9005	0.140	2	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]HO)(C[6]O[6]HO)(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]HO)(C[6]O[6]HO)(NHH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]H)	108.7280	2.193	2	108.7280	4.811	2	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHH)(H){1|C<4>,4|H<1>}	H(NC[6]H)	110.7174	4.825	22	110.7174	23.280	22	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>}	H(NC[6]H)	109.3792	2.118	10	109.3792	4.487	10	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H){1|C<4>,1|N<3>,3|H<1>}	H(NC[6]H)	109.5330	0.314	2	110.1993	12.432	22	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H){1|C<4>,4|H<1>}	H(NC[6]H)	111.6336	4.609	10	110.1993	12.432	22	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H){1|N<3>,4|C<4>}	H(NC[6]H)	107.4355	3.922	2	110.1993	12.432	22	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H){1|N<4>,4|C<4>}	H(NC[6]H)	108.7035	0.224	2	110.1993	12.432	22	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H){1|N<4>,4|H<1>}	H(NC[6]H)	109.1562	1.172	4	110.1993	12.432	22	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(NHH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]H)	110.0400	2.155	2	110.1993	12.432	22	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HO)2(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HO)2(NHH)(H){1|C<4>,1|N<3>,1|N<4>,2|H<1>}	H(NC[6]H)	110.4261	3.105	8	109.0136	8.513	14	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HO)2(NHH)(H)	H(NC[6]H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HO)2(NHH)(H){1|C<4>,2|H<1>,2|N<3>}	H(NC[6]H)	107.1303	1.088	6	109.0136	8.513	14	109.9658	13.603	70	110.0195	13.325	72	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:3:2:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:N-3:C-2:	N-3:	N(C[6]C[6]2C)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]OO)(NHH)(CN)	H(NC[6]H)	N(C[6]C[6]2C)(H)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]OO)(NHH)(CN){4|C<3>}	H(NC[6]H)	111.6580	0.337	2	111.6580	0.113	2	111.6580	0.113	2	111.6580	0.113	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HI)(CHHO)(NHH)	H(NC[6]H)	N(C[6]C[6]2C)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HI)(CHHO)(NHH){1|C<4>,4|H<1>}	H(NC[6]H)	113.4025	2.128	2	113.4025	4.527	2	113.4025	4.527	2	113.4025	4.527	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:H-1:	C[5a,6]-3:C[6]-3:C-3:N-3:	N-3:	N(C[6]C[5a,6]C[6]C)(OC)(H)	C[6](C[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6]O)(COO)(NHO)	H(NC[6]O)	N(C[6]C[5a,6]C[6]C)(OC)(H)	C[6](C[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6]O)(COO)(NHO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(NC[6]O)	108.2710	0.000	1	108.2710	0.000	1	108.2710	0.000	1	106.9502	1.111	4	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:H-1:	C[6]-3:C[6]-3:C-3:N-3:	N-3:	N(C[6]C[6]2C)(OH)(H)	C[6](C[6]N[6]O)2(CCN)(NHO)	H(NC[6]O)	N(C[6]C[6]2C)(OH)(H)	C[6](C[6]N[6]O)2(CCN)(NHO){1|C<3>,2|C<4>}	H(NC[6]O)	106.1135	0.254	2	106.1135	0.064	2	106.5100	0.504	3	106.9502	1.111	4	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:H-1:	C[6]-3:C[6]-3:C-3:N-3:	N-3:	N(C[6]C[6]2C)(OH)(H)	C[6](C[6]O[6]O)2(CCN)(NHO)	H(NC[6]O)	N(C[6]C[6]2C)(OH)(H)	C[6](C[6]O[6]O)2(CCN)(NHO){1|C<4>}	H(NC[6]O)	107.3030	0.000	1	107.3030	0.000	1	106.5100	0.504	3	106.9502	1.111	4	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:H-1:	C[6]-3:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(OH)(H)	C[6](C[6]N[6]O)2(CC[6a]HH)(NHO)	H(NC[6]O)	N(C[6]C[6]2C)(OH)(H)	C[6](C[6]N[6]O)2(CC[6a]HH)(NHO){1|C<3>,2|C<4>}	H(NC[6]O)	108.8417	3.166	3	108.8417	10.021	3	108.8417	10.021	3	108.8417	10.021	3	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(OC)(H)	C[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6]HH)(NHO)(H)	H(NC[6]O)	N(C[6]C[5,6]C[6]H)(OC)(H)	C[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6]HH)(NHO)(H){2|H<1>,6|C<3>}	H(NC[6]O)	104.3180	0.000	1	104.3180	0.000	1	104.3180	0.000	1	104.7505	0.374	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(OC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(NHO)(H)	H(NC[6]O)	N(C[6]C[6]2H)(OC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(NHO)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]O)	105.1830	0.000	1	105.1830	0.000	1	105.1830	0.000	1	104.7505	0.374	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6,6a]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]2H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]2H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(NC[6a]H)(H){1|C<4>,2|H<1>,4|C<3>}	H(NC[6a]C[6])	103.0100	0.000	1	103.0100	0.000	1	103.0100	0.000	1	108.9717	28.148	3	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(NC[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	H(NC[6a]C[6])	113.1740	0.000	1	113.1740	0.000	1	113.1740	0.000	1	108.9717	28.148	3	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:H-1:	C[6,6a]-3:N[6]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]N[6]H)(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]N[6])(NHN)(H)	H(NC[6]N)	N(C[6]C[6,6a]N[6]H)(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]N[6])(NHN)(H){1|H<1>,1|N<2>,4|C<3>}	H(NC[6]N)	110.7310	0.000	1	110.7310	0.000	1	110.7310	0.000	1	108.9717	28.148	3	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:3:3:	3:	C[6]-4:C-3:H-1:	N[6]-3:C[6]-3:C[6a]-3:N-3:	N-3:	N(C[6]C[6a]C[6]N[6])(COO)(H)	C[6](N[6]C[6,6a]C)(C[6]C[5,6]H)(C[6a]C[6a]2)(NCH)	H(NC[6]C)	N(C[6]C[6a]C[6]N[6])(COO)(H)	C[6](N[6]C[6,6a]C)(C[6]C[5,6]H)(C[6a]C[6a]2)(NCH){2|H<1>,5|C<3>}	H(NC[6]C)	115.7290	0.000	1	115.7290	0.000	1	115.7290	0.000	1	115.7290	0.000	1	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:4:3:	3:	C[6]-4:S-3:H-1:	C[6]-3:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS)	H(NC[6]S)	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS){1|C<3>,1|H<1>}	H(NC[6]S)	116.4340	0.000	1	114.0645	11.229	2	114.0645	11.229	2	114.0645	11.229	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:3:4:3:	3:	C[6]-4:S-3:H-1:	C[6]-3:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS)	H(NC[6]S)	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS){1|C<3>,2|H<1>}	H(NC[6]S)	111.6950	0.000	1	114.0645	11.229	2	114.0645	11.229	2	114.0645	11.229	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]C)	116.3080	0.000	1	116.3080	0.000	1	115.6600	0.840	2	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	H(NC[6]C)	115.0120	0.000	1	115.0120	0.000	1	115.6600	0.840	2	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C-3:H-1:	N[5,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]N[5,6]C[6]H)(COO)(H)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6]CH)(NCH)(H)	H(NC[6]C)	N(C[6]N[5,6]C[6]H)(COO)(H)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6]CH)(NCH)(H){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	H(NC[6]C)	127.1970	0.000	1	127.1970	0.000	1	127.1970	0.000	1	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3,6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(NC[6a]H)(H){1|O<2>,3|C<3>,3|H<1>}	H(NC[6a]C[6])	112.0710	0.000	1	112.0710	0.000	1	112.0710	0.000	1	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6,6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(NC[6a]H)(H){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	H(NC[6a]C[6])	112.3330	0.000	1	112.3330	0.000	1	112.3330	0.000	1	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NC[6a]H)(H){1|N<3>,2|H<1>,3|C<3>}	H(NC[6a]C[6])	112.6040	0.000	1	112.6040	0.000	1	112.5777	8.530	3	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	H(NC[6a]C[6])	115.4850	0.000	1	115.4850	0.000	1	112.5777	8.530	3	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[5,6]HH)(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[5,6]HH)(NC[6a]H)(H){2|O<2>,4|C<3>}	H(NC[6a]C[6])	109.6440	0.000	1	109.6440	0.000	1	112.5777	8.530	3	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:N-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHN)(H)	H(NC[6]N)	N(C[6]C[6,6a]C[6]H)(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHN)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	H(NC[6]N)	113.3410	0.000	1	113.3410	0.000	1	113.3410	0.000	1	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:S-3:H-1:	C[5a,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5a,6]C[6]H)(SCO)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]CH)(NHS)(H)	H(NC[6]S)	N(C[6]C[5a,6]C[6]H)(SCO)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]CH)(NHS)(H){1|C<3>,1|C<4>,1|S<2>,3|H<1>}	H(NC[6]S)	115.4100	0.000	1	115.4100	0.000	1	115.4100	0.000	1	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:S-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(NHS)(H){1|C<4>,2|H<1>,3|C<3>}	H(NC[6]S)	117.5830	0.000	1	117.5830	0.000	1	115.2124	7.293	9	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:S-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]S)	110.9480	2.408	2	113.3303	19.927	3	115.2124	7.293	9	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:S-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H){1|O<2>,2|C<3>,3|H<1>}	H(NC[6]S)	118.0950	0.000	1	113.3303	19.927	3	115.2124	7.293	9	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:S-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[5,6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[5,6]HH)(NHS)(H){1|C<4>,1|H<1>,4|C<3>}	H(NC[6]S)	115.9360	0.018	4	115.9360	0.000	4	115.2124	7.293	9	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:1:	3:	C[6]-4:S-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NHS)(H){1|O<2>,2|C<3>,3|H<1>}	H(NC[6]S)	115.5940	0.000	1	115.5940	0.000	1	115.2124	7.293	9	115.0693	14.578	19	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:3:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6,6a]C[6]2)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(C[6]C[6]2)(NC[6a]H)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]2)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(C[6]C[6]2)(NC[6a]H){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	H(NC[6a]C[6])	110.8900	0.000	1	110.8900	0.000	1	110.8900	0.000	1	110.5840	0.187	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:3:3:	3:	C[6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:N-3:C-3:	N-3:	N(C[6]C[6,6a]C[6]C)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(COO)	H(NC[6a]C[6])	N(C[6]C[6,6a]C[6]C)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	H(NC[6a]C[6])	110.2780	0.000	1	110.2780	0.000	1	110.2780	0.000	1	110.5840	0.187	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:4:3:	3:	C[6]-4:N-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:N-3:	N-3:	N(C[6]C[5a]C[6]2)(NCH)(H)	C[6](C[5a]N[5a]2)(C[6]C[6]HH)2(NHN)	H(NC[6]N)	N(C[6]C[5a]C[6]2)(NCH)(H)	C[6](C[5a]N[5a]2)(C[6]C[6]HH)2(NHN){2|C<4>,2|N<2>,4|H<1>}	H(NC[6]N)	111.7215	1.455	2	111.7215	2.116	2	111.7215	2.116	2	110.8990	3.087	3	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	3:4:4:3:	3:	C[6]-4:S-3:H-1:	C[6,6a]-3:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6,6a]C[6]C)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]HH)(NHS)	H(NC[6]S)	N(C[6]C[6,6a]C[6]C)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]HH)(NHS){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]S)	109.2540	0.000	1	109.2540	0.000	1	109.2540	0.000	1	110.8990	3.087	3	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(NC[6a]H)(H)	H(NC[6a]C[6])	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(NC[6a]H)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6a]C[6])	113.7660	1.325	3	113.7660	1.756	3	113.7660	1.756	3	113.7660	1.756	3	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:3:1:	3:	C[6]-4:S-3:H-1:	C[5,6]-4:C[6,6a]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[5,6]H)(SCO)(H)	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[5,6]H)(SCO)(H)	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(NHS)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	H(NC[6]S)	113.3275	2.842	2	113.3275	8.076	2	113.3275	8.076	2	113.3275	8.076	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NCH){1|C<4>,3|H<1>}	H(NC[6]C)	118.4010	0.000	1	118.4010	0.000	1	118.4010	0.000	1	118.5150	0.026	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:3:4:3:	3:	C[6]-4:S-3:H-1:	C[6]-4:C[6]-3:C-4:N-3:	N-3:	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHH)(NHS)	H(NC[6]S)	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHH)(NHS){1|C<4>,3|H<1>}	H(NC[6]S)	118.6290	0.000	1	118.6290	0.000	1	118.6290	0.000	1	118.5150	0.026	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.2180	0.000	1	116.2180	0.000	1	113.0918	8.588	8	114.1627	33.790	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	116.4230	0.000	1	116.4230	0.000	1	113.0918	8.588	8	114.1627	33.790	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNN)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNN)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	112.9380	2.703	4	112.9380	7.304	4	113.0918	8.588	8	114.1627	33.790	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[5]O)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	110.4600	0.000	1	110.4600	0.000	1	113.0918	8.588	8	114.1627	33.790	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CN[6]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CN[6]N)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	109.8810	0.000	1	109.8810	0.000	1	113.0918	8.588	8	114.1627	33.790	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(NC[6]H)(H)	H(NC[6]2)	N(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(NC[6]H)(H){1|C<4>,2|C<3>,4|H<1>}	H(NC[6]2)	113.7920	0.000	1	113.7920	0.000	1	113.7920	0.000	1	114.1627	33.790	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(NCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NHN)(H)	H(NC[6]N)	N(C[6]C[6]2H)(NCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NHN)(H){1|C<4>,4|H<1>}	H(NC[6]N)	112.5970	0.076	2	112.5970	0.006	2	111.5933	3.025	3	114.1627	33.790	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(NNO)(H)	C[6](C[6]C[6]HH)2(NHN)(H)	H(NC[6]N)	N(C[6]C[6]2H)(NNO)(H)	C[6](C[6]C[6]HH)2(NHN)(H){1|C<4>,4|H<1>}	H(NC[6]N)	109.5860	0.000	1	109.5860	0.000	1	111.5933	3.025	3	114.1627	33.790	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:S-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SCO)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SCO)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	112.3140	0.000	1	112.3140	0.000	1	119.7113	142.707	3	114.1627	33.790	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:1:	3:	C[6]-4:S-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SCO)(H)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SCO)(H)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(NHS)(H){1|C<4>,2|C<3>,4|H<1>}	H(NC[6]S)	123.4100	14.260	2	123.4100	203.334	2	119.7113	142.707	3	114.1627	33.790	15	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:3:1:	4:4:3:3:	3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:N-3:N-3:	N-3:	N(C[6]C[6]2N)(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)2(NC[6]H)2	H(NC[6]2)	N(C[6]C[6]2N)(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)2(NC[6]H)2{1|C<4>,4|H<1>}	H(NC[6]2)	117.5800	0.000	1	117.5800	0.000	1	117.5800	0.000	1	117.5800	0.000	1	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	2:4:3:1:	3:	C[6]-4:S-4:H-1:	O[6]-2:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(SC[6a]OO)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]O[6]H)(SC[6a]OO)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(NHS)(H){1|C<4>,1|H<1>,2|C<3>}	H(NC[6]S)	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	2:4:4:3:	3:	C[6]-4:C-4:H-1:	O[6]-2:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]O[6]C)(CC[6a]HH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(NCH)	H(NC[6]C)	N(C[6]C[6]O[6]C)(CC[6a]HH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(NCH){2|C<3>,2|C<4>}	H(NC[6]C)	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:3:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-3:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]H)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]H)2(NCH)(H){1|C<3>,2|H<1>}	H(NC[6]C)	111.7450	0.000	1	111.7450	0.000	1	111.7450	0.000	1	111.7450	0.000	1	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:3:3:3:	3:	C[6]-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:N-3:	N-3:	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)(NCH)	H(NC[6]C)	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)(NCH){1|O<2>,4|H<1>,6|C<3>}	H(NC[6]C)	107.2190	0.000	1	109.2668	1.065	9	109.1520	1.078	10	109.1520	1.078	10	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:3:3:3:	3:	C[6]-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:N-3:	N-3:	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)(NCH)	H(NC[6]C)	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)(NCH){1|S<2>,4|H<1>,6|C<3>}	H(NC[6]C)	109.5228	0.737	8	109.2668	1.065	9	109.1520	1.078	10	109.1520	1.078	10	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:3:3:3:	3:	C[6]-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:N-3:	N-3:	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(NCH)	H(NC[6]C)	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(NCH){4|O<2>,7|C<3>}	H(NC[6]C)	108.1190	0.000	1	108.1190	0.000	1	109.1520	1.078	10	109.1520	1.078	10	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:3:3:4:	3:	C[3x6]-4:C[6]-4:H-1:	C[6]-3:C[6]-3:N-3:C-4:	N-3:	N(C[3x6]C[6,6]3)(C[6]C[6]2C)(H)	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(NC[3x6]H)(CH3)	H(NC[3x6]C[6])	N(C[3x6]C[6,6]3)(C[6]C[6]2C)(H)	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(NC[3x6]H)(CH3){3|C<3>}	H(NC[3x6]C[6])	117.7610	0.000	1	117.7610	0.000	1	117.7610	0.000	1	117.7610	0.000	1	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:H-1:	C[5a,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5a,6]C[6]H)(CCHH)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[5a,6]C[6]H)(CCHH)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(NCH)(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>,1|S<4>}	H(NC[6]C)	106.0400	0.000	1	106.0400	0.000	1	106.0400	0.000	1	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(CC[3]HH)(H)	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6,6a]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6]C[6]H)(CC[3]HH)(H)	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6,6a]HH)(NCH)(H){2|C<3>,2|C<4>,2|H<1>}	H(NC[6]C)	107.8580	1.642	4	107.8580	2.696	4	107.8580	2.696	4	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6,6a]-3:C[5,6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[5,6]H)(CC[6a]HH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[5,6]H)(CC[6a]HH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NCH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	H(NC[6]C)	113.9255	6.399	4	113.9255	40.953	4	113.9255	40.953	4	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CC[5]HH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CC[5]HH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]C)	112.8590	0.000	1	112.8590	0.000	1	112.6865	0.060	2	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CC[6a]2H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CC[6a]2H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCH)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]C)	112.5140	0.000	1	112.5140	0.000	1	112.6865	0.060	2	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:H-1:	N[5,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]N[5,6]C[6]H)(CCHH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]N[5,6]C[6]H)(CCHH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HO)(NCH)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	H(NC[6]C)	112.0190	0.000	1	112.0190	0.000	1	112.0190	0.000	1	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:H-1:	N[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]N[6]H)(CC[5]HH)(H)	C[6](N[6]C[5]C[6])(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]N[6]H)(CC[5]HH)(H)	C[6](N[6]C[5]C[6])(C[6]C[6]HH)(NCH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>}	H(NC[6]C)	109.2120	0.000	1	109.2120	0.000	1	109.2120	0.000	1	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[5a,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(NHS)(H){2|C<3>,2|C<4>,2|H<1>}	H(NC[6]S)	116.5330	0.000	1	116.5330	0.000	1	116.9945	0.426	2	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[5a,6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]CH)(NHS)(H)	H(NC[6]S)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]CH)(NHS)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]S)	117.4560	0.000	1	117.4560	0.000	1	116.9945	0.426	2	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SCOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SCOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(NHS)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(NC[6]S)	119.0970	0.000	1	119.0970	0.000	1	119.1856	0.086	5	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NHS)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(NC[6]S)	119.1205	0.455	2	119.1053	0.104	3	119.1856	0.086	5	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NHS)(H){1|C<4>,2|C<3>,3|H<1>}	H(NC[6]S)	119.0750	0.000	1	119.1053	0.104	3	119.1856	0.086	5	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(NHS)(H){1|O<2>,2|H<1>,3|C<3>}	H(NC[6]S)	119.5150	0.000	1	119.5150	0.000	1	119.1856	0.086	5	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NHS)(H){1|H<1>,1|I<1>,2|C<4>}	H(NC[6]S)	108.7540	0.165	2	108.7540	0.027	2	108.7540	0.027	2	113.0547	26.864	22	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:3:3:	3:	C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6a]C[6]2)(CH3)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NCH)	H(NC[6]C)	N(C[6]C[6a]C[6]2)(CH3)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NCH){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	H(NC[6]C)	112.5965	0.363	2	112.5965	0.132	2	112.5965	0.132	2	112.5965	0.132	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	3:4:4:3:	3:	C[6]-4:C[3]-4:H-1:	C[5a]-3:C[6]-4:C[6]-4:N-3:	N-3:	N(C[6]C[5a]C[6]2)(C[3]C[3]2H)(H)	C[6](C[5a]N[5a]2)(C[6]C[6]HH)2(NC[3]H)	H(NC[3]C[6])	N(C[6]C[5a]C[6]2)(C[3]C[3]2H)(H)	C[6](C[5a]N[5a]2)(C[6]C[6]HH)2(NC[3]H){1|C<4>,1|N<3>,2|N<2>,4|H<1>}	H(NC[3]C[6])	112.9470	0.000	1	112.9470	0.000	1	112.9470	0.000	1	112.9470	0.000	1	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:2:3:1:	3:	C[6]-4:C-4:H-1:	C[5,6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(H)	C[6](C[5,6]C[5]2C[6])(O[6]C[6,6a])(NCH)(H)	H(NC[6]C)	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(H)	C[6](C[5,6]C[5]2C[6])(O[6]C[6,6a])(NCH)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,5|C<3>}	H(NC[6]C)	115.1140	0.000	1	115.1140	0.000	1	115.1140	0.000	1	115.1890	0.011	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:2:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:	N(C[6]C[6]O[6]H)(CCHH)(H)	C[6](C[6]N[6]CC)(O[6]C[6,6])(NCH)(H)	H(NC[6]C)	N(C[6]C[6]O[6]H)(CCHH)(H)	C[6](C[6]N[6]CC)(O[6]C[6,6])(NCH)(H){1|H<1>,2|C<3>}	H(NC[6]C)	115.2640	0.000	1	115.2640	0.000	1	115.2640	0.000	1	115.1890	0.011	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:C[6]-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NC[5]H)(H)	H(NC[5]C[6])	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NC[5]H)(H){1|C<4>,1|O<2>,2|H<1>}	H(NC[5]C[6])	110.8445	1.653	2	110.7717	1.381	3	110.7717	1.381	3	115.2683	24.756	12	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:C[6]-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NC[5]H)(H)	H(NC[5]C[6])	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NC[5]H)(H){1|C<4>,3|H<1>}	H(NC[5]C[6])	110.6260	0.000	1	110.7717	1.381	3	110.7717	1.381	3	115.2683	24.756	12	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:H-1:	C[6,6]-4:C[6,6a]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(NCH)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(NCH)(H){1|C<4>,3|H<1>,4|C<3>}	H(NC[6]C)	122.7790	0.000	1	122.7790	0.000	1	122.7790	0.000	1	115.2683	24.756	12	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(NCH)(H){1|C<4>,3|H<1>}	H(NC[6]C)	106.9350	0.000	1	106.9350	0.000	1	109.2035	10.292	2	115.2683	24.756	12	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(NCH)(H){1|C<4>,3|H<1>}	H(NC[6]C)	111.4720	0.000	1	111.4720	0.000	1	109.2035	10.292	2	115.2683	24.756	12	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]HN)(C[6]C[6]H)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]HN)(C[6]C[6]H)(NHS)(H){1|H<1>,2|C<3>}	H(NC[6]S)	120.2730	0.000	1	120.2730	0.000	1	119.5793	0.948	3	115.2683	24.756	12	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	118.4660	0.000	1	118.4660	0.000	1	119.5793	0.948	3	115.2683	24.756	12	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NHS)(H){1|C<4>,3|H<1>}	H(NC[6]S)	119.9990	0.000	1	119.9990	0.000	1	119.5793	0.948	3	115.2683	24.756	12	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:N[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]N[6]H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]Cl2)(N[6]S[6]S)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]N[6]H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]Cl2)(N[6]S[6]S)(NHS)(H){1|N<2>,2|C<3>}	H(NC[6]S)	115.8360	0.000	1	115.8360	0.000	1	116.9937	1.023	3	115.2683	24.756	12	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:3:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:N[6]-3:N-3:H-1:	N-3:	N(C[6]C[6]N[6]H)(SO3)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]N[6]H)(SO3)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(NHS)(H){2|C<4>,3|H<1>}	H(NC[6]S)	117.5725	0.189	2	117.5725	0.036	2	116.9937	1.023	3	115.2683	24.756	12	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C-4:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(CC[5,5,6]HH)(C[6]C[6]2H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(CC[5,5,6]HH)(C[6]C[6]2H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	H(NC[6]C)	104.4900	0.000	1	104.4900	0.000	1	104.4900	0.000	1	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H)	H(NC[5]C[6])	N(C[5]C[5,6a]N[5]H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H){1|C<4>,4|H<1>}	H(NC[5]C[6])	110.2050	0.000	1	110.2050	0.000	1	109.1905	2.058	2	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H)	H(NC[5]C[6])	N(C[5]C[5]2H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NC[5]H)(H){1|N<3>,4|C<4>}	H(NC[5]C[6])	108.1760	0.000	1	108.1760	0.000	1	109.1905	2.058	2	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[3,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[3,6]C[6]H)(CC[6a]HH)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[3,6]C[6]H)(CC[6a]HH)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HH)(NCH)(H){1|C<4>,3|H<1>}	H(NC[6]C)	108.1920	0.000	1	108.1920	0.000	1	109.5480	3.677	2	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[3,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[3,6]C[6]H)(CC[6a]HH)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[3,6]C[6]H)(CC[6a]HH)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(NCH)(H){1|C<4>,3|H<1>}	H(NC[6]C)	110.9040	0.000	1	110.9040	0.000	1	109.5480	3.677	2	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(NC[6]C)	104.4470	0.000	1	104.4470	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	107.6177	3.085	6	107.6177	9.519	6	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NCH)(H){3|C<4>,4|H<1>}	H(NC[6]C)	106.9730	0.000	1	106.9730	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	107.4057	3.785	6	107.4057	14.326	6	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6]C)	109.5160	0.000	1	109.5160	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	105.8620	0.000	1	105.8620	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NCH)(H){3|C<4>,4|H<1>}	H(NC[6]C)	105.5080	0.000	1	105.5080	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]N[5,6]HH)(C[6]N[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCHH)(H)	C[6](C[6]N[5,6]HH)(C[6]N[6]HH)(NCH)(H){1|C<3>,2|C<4>}	H(NC[6]C)	105.7690	0.000	1	105.7690	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5]HH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5]HH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	107.9810	0.247	2	107.9810	0.061	2	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5a]HH)(H)	C[6](C[6]C[6]HO)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5a]HH)(H)	C[6](C[6]C[6]HO)2(NCH)(H){1|C<4>,2|H<1>,2|O<2>}	H(NC[6]C)	110.0670	0.000	1	110.0670	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[5a]HH)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[5a]HH)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NCH)(H){1|In<4>,1|C<3>,1|C<4>,4|H<1>}	H(NC[6]C)	108.5910	0.000	1	108.5910	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]CH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]CH)2(NCH)(H){1|C<4>,2|C<3>,2|H<1>}	H(NC[6]C)	110.2850	0.000	2	110.2850	0.000	2	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	122.2850	0.000	1	122.2850	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	122.0450	0.000	1	122.0450	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]HO)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]HO)2(NCH)(H){1|C<4>,1|O<2>,3|H<1>}	H(NC[6]C)	107.6770	0.758	2	107.6770	0.575	2	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6,6]HS)(C[6]O[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6,6]HS)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	122.2030	0.000	1	122.2030	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	107.7381	2.897	15	107.7381	8.393	15	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCH)(H){1|C<4>,1|F<1>,3|H<1>}	H(NC[6]C)	118.2990	0.000	1	118.2990	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,2|H<1>,2|N<3>}	H(NC[6]C)	108.0550	1.054	3	108.0550	1.111	3	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]C)	111.7300	0.000	1	111.7300	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NCH)(H){1|In<4>,1|C<3>,1|C<4>,4|H<1>}	H(NC[6]C)	108.9125	0.210	2	108.9125	0.044	2	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CEuNN)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CEuNN)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	115.4910	0.000	1	115.4910	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]CH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]CH)(NCH)(H){3|C<3>}	H(NC[6]C)	108.4215	1.705	2	108.4215	2.906	2	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	H(NC[6]C)	108.0673	1.323	3	108.0673	1.750	3	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	H(NC[6]C)	105.8100	0.000	1	105.8100	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	103.3235	3.307	2	103.3235	10.937	2	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CNNY)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CNNY)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	119.5210	0.000	1	119.5210	0.000	1	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CYbNN)(H)	C[6](C[6]C[6]HH)2(NCH)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CYbNN)(H)	C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>}	H(NC[6]C)	118.8920	2.220	2	118.8920	4.930	2	109.2013	22.931	63	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NC[6]H)(H)	H(NC[6]2)	N(C[6]C[6]2H)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NC[6]H)(H){1|C<4>,4|H<1>}	H(NC[6]2)	107.9860	0.000	1	107.9860	0.000	1	107.7641	1.245	8	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NC[6]H)(H)	H(NC[6]2)	N(C[6]C[6]2H)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NC[6]H)(H){1|C<4>,4|H<1>}	H(NC[6]2)	109.0340	0.000	1	109.0340	0.000	1	107.7641	1.245	8	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)2(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H)	H(NC[6]2)	N(C[6]C[6]2H)2(H)	C[6](C[6]C[6]HH)2(NC[6]H)(H){1|C<4>,4|H<1>}	H(NC[6]2)	107.5155	1.156	6	107.5155	1.336	6	107.7641	1.245	8	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:N-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(NCCH)(H)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(NHN)(H)	H(NC[6]N)	N(C[6]C[6]2H)(NCCH)(H)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(NHN)(H){1|C<4>,2|C<3>,4|H<1>}	H(NC[6]N)	108.7680	0.000	1	108.7680	0.000	1	108.7680	0.000	1	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PC[6a]2N)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PC[6a]2N)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	116.3020	0.000	1	116.3020	0.000	1	115.0695	8.709	21	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	118.2200	0.000	1	118.2200	0.000	1	115.0695	8.709	21	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	115.0904	3.208	16	115.0904	10.293	16	115.0695	8.709	21	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PNNS)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PNNS)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	113.1400	0.000	1	113.1400	0.000	1	115.0695	8.709	21	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PNOO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PNOO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	114.2760	0.000	1	114.2760	0.000	1	115.0695	8.709	21	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(PO3)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	H(NC[6]P)	N(C[6]C[6]2H)(PO3)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	H(NC[6]P)	113.0750	0.000	1	113.0750	0.000	1	115.0695	8.709	21	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:P[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	C[6](C[6]C[6]HH)2(NP[6]H)(H)	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	C[6](C[6]C[6]HH)2(NP[6]H)(H){1|C<4>,4|H<1>}	H(NC[6]P[6])	114.8253	3.769	17	114.8253	14.206	17	114.8253	14.206	17	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[3,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[3,6]C[6]H)(SO3)(H)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[3,6]C[6]H)(SO3)(H)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NHS)(H){1|C<3>,1|C<4>,4|H<1>}	H(NC[6]S)	119.4120	0.000	1	119.4120	0.000	1	119.4120	0.000	1	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HO)(NHS)(H)	H(NC[6]S)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HO)(NHS)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(NC[6]S)	115.5015	1.965	2	115.5015	3.861	2	114.3625	16.455	8	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]S[5]H)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]S[5]H)(C[6]C[6]HH)(NHS)(H){1|C<4>,1|O<2>,1|S<2>,3|H<1>}	H(NC[6]S)	119.0270	0.000	1	119.0270	0.000	1	114.3625	16.455	8	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H){1|Se<2>,1|C<4>,1|O<2>,3|H<1>}	H(NC[6]S)	111.8000	3.657	2	113.5010	23.927	4	114.3625	16.455	8	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H){1|Se<2>,1|O<2>,2|C<4>,2|H<1>}	H(NC[6]S)	115.2020	6.843	2	113.5010	23.927	4	114.3625	16.455	8	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(NHS)(H){1|Se<2>,1|C<4>,1|O<2>,3|H<1>}	H(NC[6]S)	110.8660	0.000	1	110.8660	0.000	1	114.3625	16.455	8	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6,6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HN)(NHS)(H)	H(NC[6]S)	N(C[6]C[6,6]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HN)(NHS)(H){2|C<4>,2|H<1>,2|O<2>}	H(NC[6]S)	119.4180	0.000	1	119.4180	0.000	1	119.4180	0.000	1	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NHS)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]S)	120.5420	0.000	1	120.5420	0.000	1	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(NHS)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(NC[6]S)	120.0150	0.000	1	120.0150	0.000	1	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6]HO)(C[6]O[6]HO)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6]HO)(C[6]O[6]HO)(NHS)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[6]S)	114.9060	1.252	2	114.9060	1.566	2	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	115.0100	0.000	1	115.0100	0.000	1	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CF)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CF)(C[6]C[6]HH)(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	117.3230	0.000	1	117.3230	0.000	1	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NHS)(H){2|C<4>,3|H<1>}	H(NC[6]S)	118.0830	0.103	2	118.0830	0.011	2	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CO)(C[6]O[6]CH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CO)(C[6]O[6]CH)(NHS)(H){1|C<3>,2|H<1>}	H(NC[6]S)	118.3850	0.000	1	118.3850	0.000	1	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]FH)(C[6]C[6]HO)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]FH)(C[6]C[6]HO)(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	118.6730	0.000	1	118.6730	0.000	1	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	116.3644	3.212	5	116.3644	10.316	5	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){1|C<4>,1|N<3>,3|H<1>}	H(NC[6]S)	114.8537	7.957	4	115.5958	22.897	11	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	117.2742	1.406	5	115.5958	22.897	11	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){5|C<4>}	H(NC[6]S)	112.8840	0.330	2	115.5958	22.897	11	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HN)(C[6]S[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HN)(C[6]S[6]HH)(NHS)(H){1|S<2>,2|H<1>}	H(NC[6]S)	119.4725	0.573	2	119.4725	0.329	2	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(NHS)(H){1|H<1>,1|O<2>,2|C<4>}	H(NC[6]S)	116.1765	0.390	2	116.1765	0.152	2	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(NHS)(H){1|N<3>,2|C<4>,4|H<1>}	H(NC[6]S)	108.6740	0.000	1	108.6740	0.000	1	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NHS)(H){1|C<4>,2|C<3>,4|H<1>}	H(NC[6]S)	116.5200	0.000	1	116.5200	0.000	1	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]Se[6]CH)(C[6]C[6]HN)(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]Se[6]CH)(C[6]C[6]HN)(NHS)(H){1|Se<2>,1|C<4>,1|H<1>}	H(NC[6]S)	118.8490	0.000	1	118.8490	0.000	1	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(SO3)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	H(NC[6]S)	N(C[6]C[6]2H)(SO3)(H)	C[6](C[6]C[6]HH)2(NHS)(H){1|C<4>,4|H<1>}	H(NC[6]S)	112.1445	0.370	2	112.1445	0.137	2	116.2552	13.293	35	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:1:	3:	P[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(P[6]C[6,6]O[6]O)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NP[6]H)(H)	H(NC[6]P[6])	N(P[6]C[6,6]O[6]O)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NP[6]H)(H){1|C<4>,4|H<1>}	H(NC[6]P[6])	113.5780	0.000	1	113.5780	0.000	1	113.5780	0.000	1	112.4053	26.465	161	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:3:	3:	C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(CC[6a]CH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(NCH)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]CH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(NCH){1|C<4>,4|H<1>}	H(NC[6]C)	106.8700	0.000	1	106.8700	0.000	1	106.8700	0.000	1	113.2285	33.807	4	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:3:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(CCC)(NHS)	H(NC[6]S)	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(CCC)(NHS){1|C<3>,3|H<1>}	H(NC[6]S)	115.9130	0.000	1	115.9130	0.000	1	115.3480	23.757	3	113.2285	33.807	4	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:3:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(COO)(NHS)	H(NC[6]S)	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(COO)(NHS){1|C<4>,4|H<1>}	H(NC[6]S)	119.9150	0.000	1	119.9150	0.000	1	115.3480	23.757	3	113.2285	33.807	4	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:3:3:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-3:N-3:	N-3:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(CRuC)(NHS)	H(NC[6]S)	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(CRuC)(NHS){1|C<4>,4|H<1>}	H(NC[6]S)	110.2160	0.000	1	110.2160	0.000	1	115.3480	23.757	3	113.2285	33.807	4	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:4:3:	3:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(CH3)(NHS)	H(NC[6]S)	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(CH3)(NHS){1|Se<2>,1|C<4>,1|O<2>,3|H<1>}	H(NC[6]S)	112.5900	0.000	1	112.5900	0.000	1	112.5900	0.000	1	113.1663	6.913	3	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:4:3:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CH3)(NHS)	H(NC[6]S)	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CH3)(NHS){1|C<4>,2|H<1>,2|O<2>}	H(NC[6]S)	116.0360	0.000	1	116.0360	0.000	1	113.4545	13.328	2	113.1663	6.913	3	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	4:4:1:	4:4:4:3:	3:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:	N(C[6]C[6]2C)(SO3)(H)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(CH3)(NHS)	H(NC[6]S)	N(C[6]C[6]2C)(SO3)(H)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(CH3)(NHS){1|C<4>,2|C<3>,2|H<1>}	H(NC[6]S)	110.8730	0.000	1	110.8730	0.000	1	113.4545	13.328	2	113.1663	6.913	3	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	5:4:1:	4:4:3:1:	3:	P[5,6]-5:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(P[5,6]O[5]2O[6]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NP[5,6]H)(H)	H(NP[5,6]C[6])	N(P[5,6]O[5]2O[6]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NP[5,6]H)(H){1|C<4>,4|H<1>}	H(NP[5,6]C[6])	117.0000	0.000	1	117.0000	0.000	1	117.0000	0.000	1	116.1875	1.320	2	112.1458	21.772	419	112.2263	21.155	494
956	466	951	0:SP3_SP-NON_SP3	N	C[6]	H	5:4:1:	4:4:3:1:	3:	P[6]-5:C[6]-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:	N(P[6]N[6]2SbN)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NP[6]H)(H)	H(NC[6]P[6])	N(P[6]N[6]2SbN)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(NP[6]H)(H){1|C<4>,4|H<1>}	H(NC[6]P[6])	115.3750	0.000	1	115.3750	0.000	1	115.3750	0.000	1	116.1875	1.320	2	112.1458	21.772	419	112.2263	21.155	494
956	466	952	0:SP2_SP3_SP3	N	C[3x6]	S	4:4:1:	4:4:4:3:	3:3:1:1:	C[3x6]-4:S-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS){1|H<1>,5|C<4>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	127.0213	0.265	9	126.9918	0.071	10	126.9918	0.071	10	126.9918	0.071	10	126.9918	0.071	10	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[3x6]	S	4:4:1:	4:4:4:3:	3:3:1:1:	C[3x6]-4:S-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS){3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	126.7260	0.000	1	126.9918	0.071	10	126.9918	0.071	10	126.9918	0.071	10	126.9918	0.071	10	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	3:4:4:	4:4:3:1:	3:3:1:1:	C[6a]-3:C[6]-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NC[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	N(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NC[6a]S)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	119.9800	0.000	1	119.9800	0.000	1	118.6145	3.729	2	118.6145	3.729	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	3:4:4:	4:4:3:1:	3:3:1:1:	C[6a]-3:C[6]-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NC[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	N(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NC[6a]S)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	117.2490	0.000	1	117.2490	0.000	1	118.6145	3.729	2	118.6145	3.729	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	3:4:4:	4:4:3:1:	3:4:1:1:	C[5a]-3:C[6]-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(C[6]C[6]2H)(SCOO)	C[6](C[6]C[6]HH)2(NC[5a]S)(H)	S(NC[5a]C[6])(CH3)(O)2	N(C[5a]C[5a]O[5a])(C[6]C[6]2H)(SCOO)	C[6](C[6]C[6]HH)2(NC[5a]S)(H){1|C<4>,4|H<1>}	S(NC[5a]C[6])(CH3)(O)2	119.8525	0.158	2	119.8525	0.025	2	119.8525	0.025	2	119.8525	0.025	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(NC[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(NC[6a]S)(H){1|C<4>,1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	116.1120	0.000	1	116.1120	0.000	1	116.1120	0.000	1	119.2120	19.220	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6a]-3:S-4:	C[6,6a]-3:N[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(NC[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(NC[6a]S)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	122.3120	0.000	1	122.3120	0.000	1	122.3120	0.000	1	119.2120	19.220	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	3:3:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6,6a]-3:N[6,6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]N[6,6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6,6])(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6,6a]N[6,6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6,6])(NHS)(H){1|N<3>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	125.0980	0.000	1	125.0980	0.000	1	125.0980	0.000	1	125.0980	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:2:1:1:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SO3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H)	S(NC[6]H)(OC)(O)2	N(C[6]C[6,6a]C[6]H)(SO3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H){1|C<4>,2|C<3>,3|H<1>}	S(NC[6]H)(OC)(O)2	122.3970	0.000	1	122.3970	0.000	1	122.3970	0.000	1	122.3970	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5a,6]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(NHS)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	126.4790	0.000	1	126.4790	0.000	1	126.4790	0.000	1	125.2900	2.827	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	124.1010	0.000	1	124.1010	0.000	1	124.1010	0.000	1	125.2900	2.827	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:4:1:1:	C[6]-4:S-4:H-1:	C[6]-3:C[6]-4:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(NHS)(H)	S(NC[6]H)(CCHH)(O)2	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(NHS)(H){2|C<3>}	S(NC[6]H)(CCHH)(O)2	122.0220	0.000	1	122.0220	0.000	1	122.0220	0.000	1	122.0220	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:3:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6a]C[6]2)(SC[6a]OO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]H)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6a]C[6]2)(SC[6a]OO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]H)(NHS){1|C<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	127.1100	0.000	1	127.1100	0.000	1	127.1100	0.000	1	127.1100	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:2:3:1:	3:4:1:1:	C[6]-4:S-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[6]C[6]O[6]H)(SCOO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NHS)(H)	S(NC[6]H)(CH3)(O)2	N(C[6]C[6]O[6]H)(SCOO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NHS)(H){1|C<4>,1|O<2>,3|H<1>}	S(NC[6]H)(CH3)(O)2	122.1120	0.000	1	122.1120	0.000	1	122.1120	0.000	1	122.1120	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:3:4:3:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-3:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(NHS){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	126.9730	0.000	1	126.9730	0.000	1	126.9730	0.000	1	126.9730	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:2:1:1:	C[6]-4:S-4:H-1:	C[3,6]-4:C[6]-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(C[6]C[3,6]C[6]H)(SO3)(H)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NHS)(H)	S(NC[6]H)(OC)(O)2	N(C[6]C[3,6]C[6]H)(SO3)(H)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NHS)(H){1|C<3>,1|C<4>,4|H<1>}	S(NC[6]H)(OC)(O)2	122.1460	0.000	1	122.1460	0.000	1	122.1460	0.000	1	122.1460	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H){1|Se<2>,1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.1290	0.000	1	121.1290	0.000	1	121.1290	0.000	1	122.7935	1.663	13	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(NHS)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.5410	0.000	1	121.5410	0.000	1	122.9322	1.541	12	122.7935	1.663	13	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(NHS)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	122.8560	0.000	1	122.8560	0.000	1	122.9322	1.541	12	122.7935	1.663	13	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]HH)(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.1200	0.000	1	121.1200	0.000	1	122.9322	1.541	12	122.7935	1.663	13	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]FH)(C[6]C[6]HO)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]FH)(C[6]C[6]HO)(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	123.2130	0.000	1	123.2130	0.000	1	122.9322	1.541	12	122.7935	1.663	13	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	123.3860	1.982	3	123.3860	3.927	3	122.9322	1.541	12	122.7935	1.663	13	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	122.6280	0.205	2	122.6280	0.042	2	122.9322	1.541	12	122.7935	1.663	13	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){1|S<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	123.9780	0.000	1	124.1315	0.047	2	122.9322	1.541	12	122.7935	1.663	13	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){5|C<4>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	124.2850	0.000	1	124.1315	0.047	2	122.9322	1.541	12	122.7935	1.663	13	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]Se[6]CH)(C[6]C[6]HN)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]Se[6]CH)(C[6]C[6]HN)(NHS)(H){1|Se<2>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	122.7800	0.000	1	122.7800	0.000	1	122.9322	1.541	12	122.7935	1.663	13	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:4:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	S(NC[6]H)(CH3)(O)2	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){1|N<3>,4|C<4>}	S(NC[6]H)(CH3)(O)2	122.6940	0.000	1	122.6940	0.000	1	122.6940	0.000	1	122.6940	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:3:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(COO)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(COO)(NHS){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	124.1860	0.000	1	124.1860	0.000	1	124.1860	0.000	1	124.1860	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:4:3:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(CCHH)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(CCHH)(NHS){1|Se<2>,1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	127.8490	0.000	1	127.8490	0.000	1	127.8490	0.000	1	127.2495	0.719	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:1:	4:4:4:3:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6,6]-4:C[6]-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6]C[6]C)(SC[6a]OO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]S[6]HH)(CH3)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6,6]C[6]C)(SC[6a]OO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]S[6]HH)(CH3)(NHS){1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	126.6500	0.000	1	126.6500	0.000	1	126.6500	0.000	1	127.2495	0.719	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:3:	3:3:3:1:	3:3:1:1:	C[6]-4:S-4:C-3:	C[6,6a]-3:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(NCS)(H){1|C<4>,1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.9480	0.000	1	118.9480	0.000	1	118.9480	0.000	1	119.5610	0.752	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:3:	3:3:3:1:	3:3:1:1:	C[6]-4:S-4:C-3:	C[6,6a]-3:N[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]N[6]H)(SC[6a]OO)(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6,6a]N[6]H)(SC[6a]OO)(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(NCS)(H){1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	119.5610	0.752	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:3:	4:3:3:1:	3:3:1:1:	C[6]-4:S-4:C-3:	C[6]-4:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCN)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCN)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NCS)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.0470	0.000	1	120.0470	0.000	1	120.0470	0.000	1	120.0470	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:3:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-3:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCO)	C[6](C[6]C[6]HH)2(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCO)	C[6](C[6]C[6]HH)2(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	116.2000	0.000	1	116.2000	0.000	1	116.2000	0.000	1	116.2000	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	3:2:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-3:O[6]-2:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	C[6](C[6]C[6]Br)(O[6]N[6])(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	C[6](C[6]C[6]Br)(O[6]N[6])(NCS)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.6870	0.000	1	120.6870	0.000	1	120.6870	0.000	1	120.6870	0.000	1	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[5a,6]-3:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(NCS)(H){1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	121.3440	0.000	1	121.3440	0.000	1	121.3440	0.000	1	120.1120	3.036	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N[5a,6]-3:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl)(NCS)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.8800	0.000	1	118.8800	0.000	1	118.8800	0.000	1	120.1120	3.036	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]FH)(NSS)(H)	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]FH)(NSS)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]S)(O)2	119.1210	2.171	4	119.1210	4.712	4	119.1210	4.712	4	119.1210	4.712	4	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NCS)(H){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	117.4150	0.000	1	117.4150	0.000	1	117.4150	0.000	1	119.0329	16.771	7	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6]-4:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(NSS)(H)	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6]2H)(SC[6a]OO)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(NSS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]S)(O)2	119.3025	4.417	6	119.3025	19.514	6	119.3025	19.514	6	119.0329	16.771	7	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[5,6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]H)(CC[6a]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[5,6]C[6]H)(CC[6a]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(NCS)(H){2|H<1>,6|C<4>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	117.0340	0.000	1	117.0340	0.000	1	117.0340	0.000	1	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)2(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)2(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.2870	0.000	1	118.2870	0.000	1	118.6455	0.257	2	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[6]HO)2(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[6]HO)2(NCS)(H){1|C<4>,2|H<1>,2|O<2>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.0040	0.000	1	119.0040	0.000	1	118.6455	0.257	2	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(CC[6a]HH)(SNOO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NCS)(H)	S(NC[6]C)(NCH)(O)2	N(C[6]C[6]2H)(CC[6a]HH)(SNOO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NCS)(H){1|N<2>,2|C<4>,2|H<1>}	S(NC[6]C)(NCH)(O)2	121.0670	0.000	1	121.0455	0.001	2	121.0455	0.001	2	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(CC[6a]HH)(SNOO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NCS)(H)	S(NC[6]C)(NCH)(O)2	N(C[6]C[6]2H)(CC[6a]HH)(SNOO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(NCS)(H){1|N<3>,2|C<4>,2|H<1>}	S(NC[6]C)(NCH)(O)2	121.0240	0.000	1	121.0455	0.001	2	121.0455	0.001	2	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[5,6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(CCHH)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(CCHH)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(NCS)(H){1|C<3>,2|C<4>,8|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.4405	0.353	2	120.4405	0.125	2	120.4405	0.125	2	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.4935	2.408	2	120.4935	5.797	2	119.4107	1.388	9	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)2(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)2(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.9346	0.566	5	118.9346	0.321	5	119.4107	1.388	9	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(NCS)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.0060	0.000	1	119.0060	0.000	1	119.4107	1.388	9	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCS)(H){1|C<4>,2|H<1>,2|O<2>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.0300	0.000	1	120.0300	0.000	1	119.4107	1.388	9	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)2	C[6](C[6]C[6]HH)2(NSS)(H)	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6]2H)(SC[6a]OO)2	C[6](C[6]C[6]HH)2(NSS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]S)(O)2	120.3610	3.230	2	120.3610	10.433	2	120.3610	10.433	2	119.5953	2.200	18	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[6]C[6]2H)2(SCOO)	C[6](C[6]C[6]HH)2(NC[6]S)(H)	S(NC[6]2)(CH3)(O)2	N(C[6]C[6]2H)2(SCOO)	C[6](C[6]C[6]HH)2(NC[6]S)(H){1|N<3>,4|C<4>}	S(NC[6]2)(CH3)(O)2	120.2735	5.281	2	120.2735	27.893	2	120.2735	27.893	2	120.2735	27.893	2	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP2_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	4:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	C-4:N-3:O-1:O-1:	N(C[6]C[6]2H)2(SCOO)	C[6](C[6]C[6]HH)2(NC[6]S)(H)	S(CC[5,5,6]HH)(NC[6]2)(O)2	N(C[6]C[6]2H)2(SCOO)	C[6](C[6]C[6]HH)2(NC[6]S)(H){1|C<4>,4|H<1>}	S(CC[5,5,6]HH)(NC[6]2)(O)2	120.2025	2.960	4	120.2025	8.763	4	120.2025	8.763	4	120.2025	8.763	4	120.9670	8.933	74	121.6842	11.717	84
956	466	952	0:SP3_SP3_SP3	N	C[3x6]	S	4:4:1:	4:4:4:3:	3:3:1:1:	C[3x6]-4:S-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS){1|H<1>,5|C<4>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	126.7236	0.675	8	127.4035	1.100	17	127.4035	1.100	17	127.4035	1.100	17	126.4266	5.787	23	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[3x6]	S	4:4:1:	4:4:4:3:	3:3:1:1:	C[3x6]-4:S-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHS){3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	128.0078	0.963	9	127.4035	1.100	17	127.4035	1.100	17	127.4035	1.100	17	126.4266	5.787	23	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[3x6]	S	4:4:1:	4:4:4:3:	3:3:2:1:	C[3x6]-4:S-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	C[6a]-3:N-3:N-2:O-1:	N(C[3x6]C[6,6]3)(SC[6a]NO)(H)	C[3x6](C[6,6]C[4x6]HH)3(NHS)	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	N(C[3x6]C[6,6]3)(SC[6a]NO)(H)	C[3x6](C[6,6]C[4x6]HH)3(NHS){3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	127.0880	1.461	2	127.0880	2.134	2	127.0880	2.134	2	127.0880	2.134	2	126.4266	5.787	23	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[3x6]	S	4:4:4:	4:4:4:3:	3:3:1:1:	C[3x6]-4:S-4:S-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[3x6]C[6,6]3)(SC[6a]OO)2	C[3x6](C[6,6]C[3x6]HH)3(NSS)	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	N(C[3x6]C[6,6]3)(SC[6a]OO)2	C[3x6](C[6,6]C[3x6]HH)3(NSS){3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	121.9600	0.849	2	121.9600	0.720	2	121.9600	0.720	2	121.9600	0.720	2	126.4266	5.787	23	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[3x6]	S	4:4:4:	4:4:4:3:	3:4:1:1:	C[3x6]-4:S-4:S-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:C-4:O-1:O-1:	N(C[3x6]C[6,6]3)(SCOO)2	C[3x6](C[6,6]C[3x6]HH)3(NSS)	S(NC[3x6]S)(CH3)(O)2	N(C[3x6]C[6,6]3)(SCOO)2	C[3x6](C[6,6]C[3x6]HH)3(NSS){3|C<4>,3|H<1>}	S(NC[3x6]S)(CH3)(O)2	121.9280	3.063	2	121.9280	9.383	2	121.9280	9.383	2	121.9280	9.383	2	126.4266	5.787	23	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6,6]	S	4:4:1:	4:3:3:1:	3:3:2:1:	C[6,6]-4:S-4:H-1:	C[4,6,6]-4:C[6,6]-3:N-3:H-1:	C[6a]-3:N-3:N-2:O-1:	N(C[6,6]C[4,6,6]C[6,6]H)(SC[6a]NO)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(NHS)(H)	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	N(C[6,6]C[4,6,6]C[6,6]H)(SC[6a]NO)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(NHS)(H){2|H<1>,4|C<4>}	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	126.5600	0.000	1	126.5600	0.000	1	126.5600	0.000	1	126.5600	0.000	1	123.4755	19.028	2	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6,6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6,6]-4:S-4:H-1:	C[3x6]-4:C[6,6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6,6]C[3x6]C[6,6]H)(SC[6a]OO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HN)(NHS)(H)	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	N(C[6,6]C[3x6]C[6,6]H)(SC[6a]OO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HN)(NHS)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	120.3910	0.000	1	120.3910	0.000	1	120.3910	0.000	1	120.3910	0.000	1	123.4755	19.028	2	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	3:4:4:	4:4:3:1:	3:3:1:1:	C[5a]-3:C[6]-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6]C[6]HH)2(NC[5a]S)(H)	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6]C[6]HH)2(NC[5a]S)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	118.7380	0.000	1	118.7380	0.000	1	118.7380	0.000	1	118.7380	0.000	1	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	2:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	O[6]-2:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6]H)(SC[6a]OO)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]O[6]H)(SC[6a]OO)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(NHS)(H){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	120.7450	0.000	1	120.7450	0.000	1	120.7450	0.000	1	120.7450	0.000	1	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5a,6]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(NHS)(H){2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	120.0720	0.000	1	120.0720	0.000	1	120.7065	0.805	2	122.1899	2.950	8	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5a,6]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]CH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]CH)(NHS)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.3410	0.000	1	121.3410	0.000	1	120.7065	0.805	2	122.1899	2.950	8	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NHS)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.8085	0.938	2	121.8687	0.451	3	121.6623	0.471	4	122.1899	2.950	8	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NHS)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.9890	0.000	1	121.8687	0.451	3	121.6623	0.471	4	122.1899	2.950	8	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(NHS)(H){1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.0430	0.000	1	121.0430	0.000	1	121.6623	0.471	4	122.1899	2.950	8	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NHS)(H){1|H<1>,1|I<1>,2|C<4>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	124.7285	0.162	2	124.7285	0.026	2	124.7285	0.026	2	122.1899	2.950	8	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	3:4:3:1:	3:4:1:1:	C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SCOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(NHS)(H)	S(NC[6]H)(CC3)(O)2	N(C[6]C[6,6a]C[6]H)(SCOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(NHS)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	S(NC[6]H)(CC3)(O)2	121.7560	0.000	1	121.7560	0.000	1	121.7560	0.000	1	121.7560	0.000	1	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:3:3:1:	3:2:1:1:	C[6]-4:S-4:H-1:	C[6]-4:N[6]-3:N-3:H-1:	N-3:O-2:O-1:O-1:	N(C[6]C[6]N[6]H)(SO3)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(NHS)(H)	S(NC[6]H)(OC)(O)2	N(C[6]C[6]N[6]H)(SO3)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(NHS)(H){2|C<4>,3|H<1>}	S(NC[6]H)(OC)(O)2	124.8795	0.354	2	124.8795	0.126	2	124.8795	0.126	2	124.8795	0.126	2	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]HN)(C[6]C[6]H)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]HN)(C[6]C[6]H)(NHS)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.4650	0.000	1	119.4650	0.000	1	120.8953	3.756	3	121.5757	4.356	4	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	123.1010	0.000	1	123.1010	0.000	1	120.8953	3.756	3	121.5757	4.356	4	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NHS)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	120.1200	0.000	1	120.1200	0.000	1	120.8953	3.756	3	121.5757	4.356	4	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:N[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]N[6]H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]Cl2)(N[6]S[6]S)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]N[6]H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]Cl2)(N[6]S[6]S)(NHS)(H){1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	123.6170	0.000	1	123.6170	0.000	1	123.6170	0.000	1	121.5757	4.356	4	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:1:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:O-1:O-1:O-1:	N(C[6]C[6]2H)(SO3)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	S(NC[6]H)(O)3	N(C[6]C[6]2H)(SO3)(H)	C[6](C[6]C[6]HH)2(NHS)(H){1|C<4>,4|H<1>}	S(NC[6]H)(O)3	118.3390	0.485	2	118.3390	0.235	2	118.3390	0.235	2	118.3390	0.235	2	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:2:1:1:	C[6]-4:S-4:H-1:	C[3,6]-4:C[6]-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(C[6]C[3,6]C[6]H)(SO3)(H)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NHS)(H)	S(NC[6]H)(OC)(O)2	N(C[6]C[3,6]C[6]H)(SO3)(H)	C[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(NHS)(H){1|C<3>,1|C<4>,4|H<1>}	S(NC[6]H)(OC)(O)2	121.1090	0.000	1	121.1090	0.000	1	121.1090	0.000	1	121.1090	0.000	1	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HO)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HO)(NHS)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	124.3005	0.776	2	124.3005	0.602	2	121.8890	2.988	8	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]S[5]H)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]S[5]H)(C[6]C[6]HH)(NHS)(H){1|C<4>,1|O<2>,1|S<2>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.9180	0.000	1	121.9180	0.000	1	121.8890	2.988	8	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H){1|Se<2>,1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.4015	1.394	2	120.7843	1.204	4	121.8890	2.988	8	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(NHS)(H){1|Se<2>,1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	120.1670	0.382	2	120.7843	1.204	4	121.8890	2.988	8	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]H)(C[6]C[6]HH)(NHS)(H){1|Se<2>,1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.4560	0.000	1	121.4560	0.000	1	121.8890	2.988	8	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6,6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HN)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6,6]C[6]H)(SC[6a]OO)(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HN)(NHS)(H){2|C<4>,2|H<1>,2|O<2>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.1250	0.000	1	121.1250	0.000	1	121.1250	0.000	1	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(NHS)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.9190	0.000	1	119.9190	0.000	1	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6]HO)(C[6]O[6]HO)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6]HO)(C[6]O[6]HO)(NHS)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.5805	1.135	2	121.5805	1.288	2	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	120.7180	0.000	1	120.7180	0.000	1	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CF)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CF)(C[6]C[6]HH)(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.8100	0.000	1	119.8100	0.000	1	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NHS)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	120.9335	1.306	2	120.9335	1.706	2	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CO)(C[6]O[6]CH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]CO)(C[6]O[6]CH)(NHS)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.9470	0.000	1	121.9470	0.000	1	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]FH)(C[6]C[6]HO)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]FH)(C[6]C[6]HO)(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	123.1180	0.000	1	123.1180	0.000	1	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.2294	2.199	5	121.2294	4.837	5	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){1|C<4>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.1112	1.577	4	121.9478	4.138	11	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	123.7102	0.393	5	121.9478	4.138	11	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHS)(H){5|C<4>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.2150	0.188	2	121.9478	4.138	11	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HN)(C[6]S[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HN)(C[6]S[6]HH)(NHS)(H){1|S<2>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.0220	1.175	2	121.0220	1.381	2	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(NHS)(H){1|H<1>,1|O<2>,2|C<4>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	120.9430	0.346	2	120.9430	0.120	2	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(NHS)(H){1|N<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	121.1220	0.000	1	121.1220	0.000	1	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(NHS)(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.0950	0.000	1	119.0950	0.000	1	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]Se[6]CH)(C[6]C[6]HN)(NHS)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]Se[6]CH)(C[6]C[6]HN)(NHS)(H){1|Se<2>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	122.2490	0.000	1	122.2490	0.000	1	121.3909	2.723	32	121.4816	2.676	41	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:1:	3:4:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NHS)(H)	S(NC[6]H)(CH3)(O)2	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(NHS)(H){1|C<4>,1|H<1>,1|O<2>}	S(NC[6]H)(CH3)(O)2	122.8010	0.000	1	122.8010	0.000	1	122.8010	0.000	1	122.8010	0.000	1	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:3:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(CCC)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(CCC)(NHS){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	128.4160	0.000	1	128.4160	0.000	1	125.8473	7.496	3	125.8473	7.496	3	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:3:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(COO)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(COO)(NHS){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	122.9670	0.000	1	122.9670	0.000	1	125.8473	7.496	3	125.8473	7.496	3	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:3:3:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(CRuC)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)2(CRuC)(NHS){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	126.1590	0.000	1	126.1590	0.000	1	125.8473	7.496	3	125.8473	7.496	3	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:4:3:	3:2:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-4:N-3:	N-3:O-2:O-1:O-1:	N(C[6]C[6]2C)(SO3)(H)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(CH3)(NHS)	S(NC[6]H)(OC[6a])(O)2	N(C[6]C[6]2C)(SO3)(H)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(CH3)(NHS){1|C<4>,2|C<3>,2|H<1>}	S(NC[6]H)(OC[6a])(O)2	124.9640	0.000	1	124.9640	0.000	1	124.9640	0.000	1	124.9640	0.000	1	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:4:3:	3:3:1:1:	C[6]-4:S-4:H-1:	C[5,6]-4:C[6]-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(CH3)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	C[6](C[5,6]C[5,6]Se[5]C)(C[6]C[6]HH)(CH3)(NHS){1|Se<2>,1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	128.9870	0.000	1	128.9870	0.000	1	128.9870	0.000	1	129.8590	1.521	2	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:1:	4:4:4:3:	3:3:1:1:	C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CH3)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CH3)(NHS){1|C<4>,2|H<1>,2|O<2>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	130.7310	0.000	1	130.7310	0.000	1	130.7310	0.000	1	129.8590	1.521	2	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:3:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-3:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCH)	C[6](C[6]C[6]HH)2(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCH)	C[6](C[6]C[6]HH)2(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	117.9820	0.000	1	117.9820	0.000	1	121.2675	21.589	2	121.2675	21.589	2	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:3:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-3:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CC[4]H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CC[4]H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	124.5530	0.000	1	124.5530	0.000	1	121.2675	21.589	2	121.2675	21.589	2	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	3:2:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-3:O[6]-2:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]C)(O[6]C[6])(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]C)(O[6]C[6])(NCS)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.2870	0.000	1	118.2870	0.000	1	118.2870	0.000	1	118.2870	0.000	1	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6,6a]-3:C[6]-3:N-3:F-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]F)(SC[6a]OO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(NSS)(F)	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6,6a]C[6]F)(SC[6a]OO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(NSS)(F){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6]S)(O)2	119.2285	3.051	2	119.2285	9.310	2	119.2285	9.310	2	119.2285	9.310	2	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]FH)(NSS)(H)	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]FH)(NSS)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6]S)(O)2	118.9080	3.476	2	118.9080	12.084	2	118.9080	12.084	2	118.9080	12.084	2	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(CC[6a]CH)(SC[6a]OO)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(CC[6a]CH)(SC[6a]OO)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	116.3490	0.000	1	116.3490	0.000	1	117.2345	1.568	2	118.3092	4.425	15	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)2(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)2(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.1200	0.000	1	118.1200	0.000	1	117.2345	1.568	2	118.3092	4.425	15	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.5028	2.388	4	119.5028	5.705	4	118.7027	3.815	9	118.3092	4.425	15	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(NCS)(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	117.6360	0.000	1	117.6360	0.000	1	118.7027	3.815	9	118.3092	4.425	15	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)2(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)2(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.1130	0.000	1	119.1130	0.000	1	118.7027	3.815	9	118.3092	4.425	15	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]CH)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]CH)(NCS)(H){3|C<3>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.0120	0.000	1	119.0120	0.000	1	118.7027	3.815	9	118.3092	4.425	15	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NCS)(H){1|C<4>,2|H<1>,2|O<2>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	115.6370	0.000	1	115.6370	0.000	1	118.7027	3.815	9	118.3092	4.425	15	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C[6](C[6]C[6]HH)2(NCS)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C[6](C[6]C[6]HH)2(NCS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.9150	0.000	1	118.9150	0.000	1	118.7027	3.815	9	118.3092	4.425	15	121.2235	7.953	90	122.3032	11.867	115
956	466	952	0:SP3_SP3_SP3	N	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)2	C[6](C[6]C[6]HH)(C[6]C[6]HI)(NSS)(H)	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6]2H)(SC[6a]OO)2	C[6](C[6]C[6]HH)(C[6]C[6]HI)(NSS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]S)(O)2	117.9613	2.925	4	117.9613	8.557	4	117.9613	8.557	4	118.3092	4.425	15	121.2235	7.953	90	122.3032	11.867	115
956	466	956	0:SP2_SP2_SP3	N	C[6]	N	4:3:1:	4:3:3:3:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:N-3:	C[6]-4:N-3:O-1:	N(C[6]C[6]2C)(NC[6]O)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NNO)	N(C[6]C[6]2C)(NC[6]O)(O)	N(C[6]C[6]2C)(NC[6]O)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NNO){1|C<4>,4|H<1>}	N(C[6]C[6]2C)(NC[6]O)(O)	118.0200	0.000	1	118.0200	0.000	1	118.0200	0.000	1	118.0200	0.000	1	119.1115	1.170	6	119.1115	1.170	6
956	466	956	0:SP2_SP2_SP3	N	C[6]	N	4:3:3:	3:3:4:3:	3:3:1:	C[6]-4:C-3:N-3:	C[6,6a]-3:C[6]-3:C-4:N-3:	N-3:C-3:H-1:	N(C[6]C[6,6a]C[6]C)(COO)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(NCN)	N(NC[6]C)(COO)(H)	N(C[6]C[6,6a]C[6]C)(COO)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(NCN){1|C<4>,1|H<1>,3|C<3>}	N(NC[6]C)(COO)(H)	120.1050	0.085	2	120.1050	0.007	2	120.1050	0.007	2	120.1050	0.007	2	119.1115	1.170	6	119.1115	1.170	6
956	466	956	0:SP2_SP2_SP3	N	C[6]	N	4:3:3:	3:4:3:3:	3:3:1:	C[6]-4:C-3:N-3:	C[6]-3:C[6]-4:C-3:N-3:	N-3:C-3:H-1:	N(C[6]C[6]2C)(COO)(NCH)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CNS)(NCN)	N(NC[6]C)(COO)(H)	N(C[6]C[6]2C)(COO)(NCH)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CNS)(NCN){2|C<3>,2|H<1>}	N(NC[6]C)(COO)(H)	118.9250	0.000	1	118.9250	0.000	1	118.9250	0.000	1	118.9250	0.000	1	119.1115	1.170	6	119.1115	1.170	6
956	466	956	0:SP2_SP2_SP3	N	C[6]	N	4:4:3:	4:4:3:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:C[6]-4:N-3:H-1:	N-3:O-1:O-1:	N(C[6]C[6]2H)2(NOO)	C[6](C[6]C[6]HH)2(NC[6]N)(H)	N(NC[6]2)(O)2	N(C[6]C[6]2H)2(NOO)	C[6](C[6]C[6]HH)2(NC[6]N)(H){1|C<4>,4|H<1>}	N(NC[6]2)(O)2	118.7570	1.546	2	118.7570	2.389	2	118.7570	2.389	2	118.7570	2.389	2	119.1115	1.170	6	119.1115	1.170	6
956	466	956	0:SP3_SP2_SP3	N	C[6]	N	4:3:1:	3:3:3:1:	3:3:1:	C[6]-4:N-3:H-1:	C[6,6a]-3:N[6]-3:N-3:H-1:	C[6a]-3:N-3:H-1:	N(C[6]C[6,6a]N[6]H)(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]N[6])(NHN)(H)	N(C[6a]C[6a]N[6a])(NC[6]H)(H)	N(C[6]C[6,6a]N[6]H)(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]N[6])(NHN)(H){1|H<1>,1|N<2>,4|C<3>}	N(C[6a]C[6a]N[6a])(NC[6]H)(H)	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	112.5670	0.622	5	112.5670	0.622	5
956	466	956	0:SP3_SP2_SP3	N	C[6]	N	4:3:1:	3:4:3:1:	3:3:1:	C[6]-4:N-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	C-3:N-3:H-1:	N(C[6]C[6,6a]C[6]H)(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHN)(H)	N(CC[6a]O)(NC[6]H)(H)	N(C[6]C[6,6a]C[6]H)(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHN)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N(CC[6a]O)(NC[6]H)(H)	111.8460	0.000	1	111.8460	0.000	1	111.8460	0.000	1	111.8460	0.000	1	112.5670	0.622	5	112.5670	0.622	5
956	466	956	0:SP3_SP2_SP3	N	C[6]	N	4:3:1:	3:4:4:3:	3:3:1:	C[6]-4:N-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:N-3:	N-3:C-3:H-1:	N(C[6]C[5a]C[6]2)(NCH)(H)	C[6](C[5a]N[5a]2)(C[6]C[6]HH)2(NHN)	N(NC[6]H)(CCO)(H)	N(C[6]C[5a]C[6]2)(NCH)(H)	C[6](C[5a]N[5a]2)(C[6]C[6]HH)2(NHN){2|C<4>,2|N<2>,4|H<1>}	N(NC[6]H)(CCO)(H)	113.2460	0.000	1	113.2460	0.000	1	113.0280	0.095	2	113.0280	0.095	2	112.5670	0.622	5	112.5670	0.622	5
956	466	956	0:SP3_SP2_SP3	N	C[6]	N	4:3:1:	3:4:4:3:	3:3:1:	C[6]-4:N-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:N-3:	N-3:C-3:H-1:	N(C[6]C[5a]C[6]2)(NCH)(H)	C[6](C[5a]N[5a]2)(C[6]C[6]HH)2(NHN)	N(NC[6]H)(COO)(H)	N(C[6]C[5a]C[6]2)(NCH)(H)	C[6](C[5a]N[5a]2)(C[6]C[6]HH)2(NHN){2|C<4>,2|N<2>,4|H<1>}	N(NC[6]H)(COO)(H)	112.8100	0.000	1	112.8100	0.000	1	113.0280	0.095	2	113.0280	0.095	2	112.5670	0.622	5	112.5670	0.622	5
956	466	956	0:SP3_SP2_SP3	N	C[6]	N	4:3:1:	4:4:3:1:	3:2:1:	C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-2:O-1:	N(C[6]C[6]2H)(NNO)(H)	C[6](C[6]C[6]HH)2(NHN)(H)	N(NC[6]H)(NO)(O)	N(C[6]C[6]2H)(NNO)(H)	C[6](C[6]C[6]HH)2(NHN)(H){1|C<4>,4|H<1>}	N(NC[6]H)(NO)(O)	111.6220	0.000	1	111.6220	0.000	1	111.6220	0.000	1	111.6220	0.000	1	112.5670	0.622	5	112.5670	0.622	5
956	466	956	0:SP3_SP3_SP3	N	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:C-3:H-1:	N(C[6]C[6]2H)(NCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NHN)(H)	N(NC[6]H)(CNS)(H)	N(C[6]C[6]2H)(NCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NHN)(H){1|C<4>,4|H<1>}	N(NC[6]H)(CNS)(H)	113.6895	2.546	2	113.6895	6.484	2	113.6895	6.484	2	113.6895	6.484	2	113.3193	3.653	3	113.3193	3.653	3
956	466	956	0:SP3_SP3_SP3	N	C[6]	N	4:3:3:	3:3:3:1:	3:3:4:	C[6]-4:C[6a]-3:N-3:	C[6,6a]-3:N[6]-3:N-3:H-1:	C[6a]-3:N-3:C-4:	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(NC[6a]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(NC[6a]N)(H)	N(C[6a]C[6a]2)(NC[6a]C[6])(CC[6a]HH)	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(NC[6a]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(NC[6a]N)(H){1|C<4>,3|H<1>,4|C<3>}	N(C[6a]C[6a]2)(NC[6a]C[6])(CC[6a]HH)	112.5790	0.000	1	112.5790	0.000	1	112.5790	0.000	1	112.5790	0.000	1	113.3193	3.653	3	113.3193	3.653	3
956	466	983	0:SP2_SP1_SP3	N	C[6,6]	C	4:3:2:	4:4:3:1:	3:3:	C[6,6]-4:C[6a]-3:C-2:	C[3x6]-4:C[3x6]-4:N-3:H-1:	N-3:N-3:	N(C[6,6]C[3x6]2H)(C[6a]C[6a]2)(CN)	C[6,6](C[3x6]C[6,6]2H)2(NC[6a]C)(H)	C(NC[6,6]C[6a])2	N(C[6,6]C[3x6]2H)(C[6a]C[6a]2)(CN)	C[6,6](C[3x6]C[6,6]2H)2(NC[6a]C)(H){2|C<4>,8|H<1>}	C(NC[6,6]C[6a])2	116.5220	0.840	2	116.5220	0.706	2	116.5220	0.706	2	116.5220	0.706	2	116.5220	0.706	2	116.5220	0.706	2
956	466	983	0:SP3_SP1_SP3	N	C[6,6]	C	4:3:2:	4:4:3:1:	3:3:	C[6,6]-4:C[6a]-3:C-2:	C[3x6]-4:C[3x6]-4:N-3:H-1:	N-3:N-3:	N(C[6,6]C[3x6]2H)(C[6a]C[6a]2)(CN)	C[6,6](C[3x6]C[6,6]2H)2(NC[6a]C)(H)	C(NC[6,6]C[6a])2	N(C[6,6]C[3x6]2H)(C[6a]C[6a]2)(CN)	C[6,6](C[3x6]C[6,6]2H)2(NC[6a]C)(H){2|C<4>,8|H<1>}	C(NC[6,6]C[6a])2	117.3925	1.094	2	117.3925	1.197	2	117.3925	1.197	2	117.3925	1.197	2	117.3925	1.197	2	117.3925	1.197	2
956	466	992	0:SP2_SP3_SP3	N	C[3x6]	P	4:4:1:	4:4:4:3:	3:3:4:4:	C[3x6]-4:P-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	C[5]-3:N-3:C-4:C-4:	N(C[3x6]C[6,6]3)(PC[5]CC)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHP)	P(C[5]C[5]2)(NC[3x6]H)(CH3)2	N(C[3x6]C[6,6]3)(PC[5]CC)(H)	C[3x6](C[6,6]C[3x6]HH)3(NHP){3|C<4>,3|H<1>}	P(C[5]C[5]2)(NC[3x6]H)(CH3)2	133.7690	0.000	1	133.7690	0.000	1	133.7690	0.000	1	133.7690	0.000	1	133.7690	0.000	1	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	3:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6]C[6,6a]C[6]H)(PC[6a]2S)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHP)(H)	P(C[6a]C[6a]2)2(NC[6]H)(S)	N(C[6]C[6,6a]C[6]H)(PC[6a]2S)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHP)(H){1|O<2>,2|C<3>,3|H<1>}	P(C[6a]C[6a]2)2(NC[6]H)(S)	126.1360	0.000	1	126.1360	0.000	1	126.1360	0.000	1	126.1360	0.000	1	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:2:2:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:O-2:O-2:O-1:	N(C[6]C[6]2H)(PO3)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)(OC[6a])2(O)	N(C[6]C[6]2H)(PO3)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)(OC[6a])2(O)	124.5800	0.960	3	124.5800	0.922	3	124.5800	0.922	3	124.5800	0.922	3	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]C)(NC[6]H)2(O)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]C)(NC[6]H)2(O)	122.8095	1.701	2	122.8095	2.892	2	124.0750	6.762	7	124.0080	5.832	8	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)2(NCH)(O)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)2(NCH)(O)	129.4900	0.000	1	129.4900	0.000	1	124.0750	6.762	7	124.0080	5.832	8	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)3(O)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)3(O)	123.4415	1.654	2	123.4415	2.735	2	124.0750	6.762	7	124.0080	5.832	8	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	123.2665	0.556	2	123.2665	0.310	2	124.0750	6.762	7	124.0080	5.832	8	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:S-1:	N(C[6]C[6]2H)(PNNS)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)3(S)	N(C[6]C[6]2H)(PNNS)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)3(S)	123.5390	0.000	1	123.5390	0.000	1	123.5390	0.000	1	124.0080	5.832	8	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:2:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:N-2:	N(C[6]C[6]2H)(PN3)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)3(NSi)	N(C[6]C[6]2H)(PN3)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)3(NSi)	125.2107	1.442	6	125.2107	2.080	6	125.2107	2.080	6	124.5557	2.940	9	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:2:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-2:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)3(OCu)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)3(OCu)	121.5100	0.000	1	121.5100	0.000	1	123.2457	2.701	3	124.5557	2.940	9	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:2:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-2:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)3(OSn)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)3(OSn)	124.1135	0.940	2	124.1135	0.883	2	123.2457	2.701	3	124.5557	2.940	9	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:3:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(C[6]C[6]2H)(PC[6a]3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHP)(H)	P(C[6a]C[6a]2)3(NC[6]H)	N(C[6]C[6]2H)(PC[6a]3)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHP)(H){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)3(NC[6]H)	126.9060	0.000	1	126.9060	0.000	1	126.9060	0.000	1	126.9060	0.000	1	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:3:	3:4:3:1:	3:4:2:1:	C[6]-4:P-4:C-3:	C[6,6a]-3:C[6]-4:N-3:H-1:	N-3:C-4:O-2:O-1:	N(C[6]C[6,6a]C[6]H)(PCOO)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCP)(H)	P(NC[6]C)(CHHO)(OC)(O)	N(C[6]C[6,6a]C[6]H)(PCOO)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NCP)(H){1|C<4>,2|C<3>,3|H<1>}	P(NC[6]C)(CHHO)(OC)(O)	118.8350	0.622	2	118.8350	0.387	2	118.8350	0.387	2	118.8350	0.387	2	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:2:1:	C[6]-4:P-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-2:O-1:	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6]C)2(NC)(O)	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6]C)2(NC)(O)	119.2290	0.000	1	119.2290	0.000	1	119.2290	0.000	1	119.2290	0.000	1	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:H-1:	N(C[6]C[6]2H)2(PHNN)	C[6](C[6]C[6]HH)2(NC[6]P)(H)	P(NC[6]2)2(NAlH)(H)	N(C[6]C[6]2H)2(PHNN)	C[6](C[6]C[6]HH)2(NC[6]P)(H){1|C<4>,4|H<1>}	P(NC[6]2)2(NAlH)(H)	118.9030	3.889	10	118.9030	15.126	10	118.9030	15.126	10	119.8078	12.028	18	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6]C)(NC[6]H)2(O)	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6]C)(NC[6]H)2(O)	123.3790	0.000	1	123.3790	0.000	1	120.9387	7.133	8	119.8078	12.028	18	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6]C)2(NCH)(O)	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6]C)2(NCH)(O)	120.5556	3.182	5	120.5556	10.126	5	120.9387	7.133	8	119.8078	12.028	18	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	120.6765	1.613	2	120.6765	2.601	2	120.9387	7.133	8	119.8078	12.028	18	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:2:	C[6]-4:C[6]-4:P-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-3:N[5]-3:N-3:N-2:	N(C[6]C[6]2H)2(PC[6]N[5]N)	C[6](C[6]C[6]HH)2(NC[6]P)(H)	P(C[6]C[6]2)(N[5]C[5]2)(NC[6]2)(NS[6])	N(C[6]C[6]2H)2(PC[6]N[5]N)	C[6](C[6]C[6]HH)2(NC[6]P)(H){1|C<4>,3|H<1>}	P(C[6]C[6]2)(N[5]C[5]2)(NC[6]2)(NS[6])	123.2640	0.000	1	121.0350	9.937	2	121.0350	9.937	2	121.0350	9.937	2	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:2:	C[6]-4:C[6]-4:P-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-3:N[5]-3:N-3:N-2:	N(C[6]C[6]2H)2(PC[6]N[5]N)	C[6](C[6]C[6]HH)2(NC[6]P)(H)	P(C[6]C[6]2)(N[5]C[5]2)(NC[6]2)(NS[6])	N(C[6]C[6]2H)2(PC[6]N[5]N)	C[6](C[6]C[6]HH)2(NC[6]P)(H){1|C<4>,4|H<1>}	P(C[6]C[6]2)(N[5]C[5]2)(NC[6]2)(NS[6])	118.8060	0.000	1	121.0350	9.937	2	121.0350	9.937	2	121.0350	9.937	2	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP2_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:3:	C[6]-4:C-4:P-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:N-3:	N(C[6]C[6]2H)(CH3)(PN3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6]C)4	N(C[6]C[6]2H)(CH3)(PN3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6]C)4	123.9073	0.521	3	123.9073	0.272	3	123.9073	0.272	3	123.9073	0.272	3	122.2308	11.876	48	122.4663	14.345	49
956	466	992	0:SP3_SP3_SP3	N	C[3x6]	P	4:4:1:	4:4:4:3:	3:3:3:3:	C[3x6]-4:P-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	C[6a]-3:C[6a]-3:C[5]-3:N-3:	N(C[3x6]C[6,6]3)(PC[6a]2C[5])(H)	C[3x6](C[6,6]C[3x6]HH)3(NHP)	P(C[6a]C[6a]2)2(C[5]C[5]2)(NC[3x6]H)	N(C[3x6]C[6,6]3)(PC[6a]2C[5])(H)	C[3x6](C[6,6]C[3x6]HH)3(NHP){3|C<4>,3|H<1>}	P(C[6a]C[6a]2)2(C[5]C[5]2)(NC[3x6]H)	128.0060	0.000	1	128.0060	0.000	1	128.0060	0.000	1	128.0060	0.000	1	128.0060	0.000	1	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:2:2:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:O-2:O-2:O-1:	N(C[6]C[6]2H)(PO3)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)(OC[6a])2(O)	N(C[6]C[6]2H)(PO3)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)(OC[6a])2(O)	124.3990	0.000	1	124.3990	0.000	1	124.3990	0.000	1	124.3990	0.000	1	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:2:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:O-2:N-3:O-1:	N(C[6]C[6]2H)(PNOO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)(OC[6a])(NCH)(O)	N(C[6]C[6]2H)(PNOO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)(OC[6a])(NCH)(O)	123.6100	0.000	1	123.6100	0.000	1	123.6100	0.000	1	123.6100	0.000	1	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:2:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-2:O-1:	N(C[6]C[6]2H)(PC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(C[6a]C[6a]2)(NC[6]H)(OC[6])(O)	N(C[6]C[6]2H)(PC[6a]OO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)(NC[6]H)(OC[6])(O)	123.5310	0.000	1	123.5310	0.000	1	123.5310	0.000	1	123.5310	0.000	1	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]C)(NC[6]H)2(O)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]C)(NC[6]H)2(O)	122.3245	1.538	2	122.3245	2.365	2	122.8573	3.040	10	122.8780	2.741	11	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)2(NCC)(O)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)2(NCC)(O)	124.3520	3.343	2	124.3520	11.177	2	122.8573	3.040	10	122.8780	2.741	11	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)2(NCH)(O)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)2(NCH)(O)	122.6730	0.000	1	122.6730	0.000	1	122.8573	3.040	10	122.8780	2.741	11	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)3(O)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)3(O)	122.4380	1.637	4	122.4380	2.681	4	122.8573	3.040	10	122.8780	2.741	11	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	122.7950	0.000	1	122.7950	0.000	1	122.8573	3.040	10	122.8780	2.741	11	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:S-1:	N(C[6]C[6]2H)(PNNS)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)3(S)	N(C[6]C[6]2H)(PNNS)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)3(S)	123.0850	0.000	1	123.0850	0.000	1	123.0850	0.000	1	122.8780	2.741	11	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:2:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:N-2:	N(C[6]C[6]2H)(PC[6a]2N)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHP)(H)	P(C[6a]C[6a]2)2(NC[6]H)(NC[6a])	N(C[6]C[6]2H)(PC[6a]2N)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHP)(H){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(NC[6]H)(NC[6a])	124.0500	0.000	1	124.0500	0.000	1	124.0500	0.000	1	123.8109	6.098	7	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:2:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-2:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)3(OCu)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)3(OCu)	124.2385	1.488	2	124.2385	2.216	2	123.7710	7.304	6	123.8109	6.098	7	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:1:	4:4:3:1:	3:3:3:2:	C[6]-4:P-4:H-1:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-2:	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H)	P(NC[6]H)3(OSn)	N(C[6]C[6]2H)(PNNO)(H)	C[6](C[6]C[6]HH)2(NHP)(H){1|C<4>,4|H<1>}	P(NC[6]H)3(OSn)	123.5373	3.349	4	123.5373	11.216	4	123.7710	7.304	6	123.8109	6.098	7	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:2:1:	C[6]-4:P-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-2:O-1:	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6]C)2(NC)(O)	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6]C)2(NC)(O)	121.5040	0.000	1	121.5040	0.000	1	120.6287	0.575	3	121.0695	1.161	4	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:2:1:	C[6]-4:P-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-2:O-1:	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6]C)2(NS)(O)	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6]C)2(NS)(O)	120.1910	0.016	2	120.1910	0.000	2	120.6287	0.575	3	121.0695	1.161	4	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:2:1:	C[6]-4:P-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:O-2:O-1:	N(C[6]C[6]2H)(PNOO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6a]H)(NC[6]C)(OC[6a])(O)	N(C[6]C[6]2H)(PNOO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6a]H)(NC[6]C)(OC[6a])(O)	122.3920	0.000	1	122.3920	0.000	1	122.3920	0.000	1	121.0695	1.161	4	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:H-1:	N(C[6]C[6]2H)2(PHNN)	C[6](C[6]C[6]HH)2(NC[6]P)(H)	P(NC[6]2)2(NAlH)(H)	N(C[6]C[6]2H)2(PHNN)	C[6](C[6]C[6]HH)2(NC[6]P)(H){1|C<4>,4|H<1>}	P(NC[6]2)2(NAlH)(H)	120.1265	2.497	2	120.1265	6.234	2	120.1265	6.234	2	120.4353	6.128	11	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6]C)(NC[6]H)2(O)	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6]C)(NC[6]H)2(O)	122.3000	0.000	1	122.3000	0.000	1	120.5039	6.851	9	120.4353	6.128	11	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6]C)2(NCH)(O)	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6]C)2(NCH)(O)	120.2766	2.921	7	120.2766	8.530	7	120.5039	6.851	9	120.4353	6.128	11	122.1928	5.712	36	122.3499	6.467	37
956	466	992	0:SP3_SP3_SP3	N	C[6]	P	4:4:4:	4:4:3:1:	3:3:3:1:	C[6]-4:P-4:C-4:	C[6]-4:C[6]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	N(C[6]C[6]2H)(PNNO)(CH3)	C[6](C[6]C[6]HH)2(NCP)(H){1|C<4>,4|H<1>}	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	120.2990	0.000	1	120.2990	0.000	1	120.5039	6.851	9	120.4353	6.128	11	122.1928	5.712	36	122.3499	6.467	37
956	466	996	0:SP3_SP3_SP3	N	C[3x6]	Si[4]	4:4:4:	4:4:4:3:	3:3:3:2:	C[3x6]-4:Si[4]-4:Si-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	N-3:N[4]-3:N[4]-3:N-2:	N(C[3x6]C[6,6]3)(Si[4]N[4]2N)(SiC3)	C[3x6](C[6,6]C[3x6]HH)3(NSi[4]Si)	Si[4](NC[3x6]Si)(N[4]C[4]C)2(NSi)	N(C[3x6]C[6,6]3)(Si[4]N[4]2N)(SiC3)	C[3x6](C[6,6]C[3x6]HH)3(NSi[4]Si){3|C<4>,3|H<1>}	Si[4](NC[3x6]Si)(N[4]C[4]C)2(NSi){1|C<3>}	127.2460	0.000	1	127.2460	0.000	1	127.2460	0.000	1	127.2460	0.000	1	127.2460	0.000	1	127.2460	0.000	1
956	474	474	0:SP2_SP3_SP3	N	C[5]	C[5]	4:4:3:	3:4:3:1:	3:4:3:1:	C[5]-4:C[5]-4:C[6a]-3:	N[5]-3:C[5]-4:N-3:H-1:	N[5]-3:C[5]-4:N-3:H-1:	N(C[5]C[5]N[5]H)2(C[6a]C[6a]2)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]C[5])(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]C[5])(H)	N(C[5]C[5]N[5]H)2(C[6a]C[6a]2)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]C[5])(H){1|C<4>,1|H<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]C[5])(H){1|C<4>,1|H<1>,3|C<3>}	116.2660	0.000	1	116.2660	0.000	1	116.2660	0.000	1	116.2660	0.000	1	116.7890	0.547	2	116.7890	0.547	2
956	474	474	0:SP2_SP3_SP3	N	C[5]	C[5]	4:4:3:	3:4:3:1:	4:4:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[5]C)(H)	C[5](C[5]C[5]HH)2(NC[5]C)(H)	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5]HH)2(NC[5]C)(H){4|H<1>}	117.3120	0.000	1	117.3120	0.000	1	117.3120	0.000	1	117.3120	0.000	1	116.7890	0.547	2	116.7890	0.547	2
956	474	490	0:SP2_SP3_SP3	N	C[5,6]	C	4:4:3:	4:3:3:1:	3:3:1:1:	C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)(CCO)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(NCC)(H)	C(C[6a]C[6a]2)(NC[5,6]C)(H)2	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)(CCO)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(NCC)(H){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[5,6]C)(H)2	121.6880	0.000	1	121.6880	0.000	1	121.6880	0.000	1	121.6880	0.000	1	120.0820	1.936	3	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:C-3:H-1:H-1:	N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CPdN)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCC)(H)	C(NC[5,6]C)(CCH)(H)2	N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CPdN)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCC)(H){3|C<4>,3|H<1>}	C(NC[5,6]C)(CCH)(H)2	119.2420	0.000	1	119.2420	0.000	1	119.2420	0.000	1	119.2420	0.000	1	120.0820	1.936	3	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5,6]	C	4:4:4:	4:2:2:3:	3:3:1:1:	C[5,6]-4:C-4:S-4:	C[5]-4:O[5,6]-2:N[6]-2:N-3:	C[6a]-3:N-3:H-1:H-1:	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	C[5,6](C[5]C[5a]O[5]H)(O[5,6]C[5,6])(N[6]C[6])(NCS)	C(C[6a]C[6a]2)(NC[5,6]S)(H)2	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	C[5,6](C[5]C[5a]O[5]H)(O[5,6]C[5,6])(N[6]C[6])(NCS){1|C<3>,1|S<2>,3|C<4>}	C(C[6a]C[6a]2)(NC[5,6]S)(H)2	119.3160	0.000	1	119.3160	0.000	1	119.3160	0.000	1	119.3160	0.000	1	120.0820	1.936	3	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:3:4:	4:2:3:1:	3:1:1:1:	C[5]-4:C[6a]-3:C-4:	C[5]-4:O[5]-2:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(CH3)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]C)(H)	C(NC[6a]C[5])(H)3	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(CH3)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]C)(H){1|C<4>,1|O<2>,2|H<1>}	C(NC[6a]C[5])(H)3	117.8100	0.000	1	117.8100	0.000	1	117.8100	0.000	1	117.8100	0.000	1	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:3:4:	4:4:3:1:	3:4:1:1:	C[5]-4:C-3:C-4:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H)	C(NC[5]C)(CCHH)(H)2	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H){1|C<4>,3|H<1>}	C(NC[5]C)(CCHH)(H)2	122.1720	0.000	1	122.1720	0.000	1	122.1720	0.000	1	122.1720	0.000	1	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:1:	3:3:3:1:	3:4:1:1:	C[5]-4:C-4:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H)	C(NC[5]H)(CCHH)(H)2	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H){1|H<1>,2|C<3>,2|O<1>}	C(NC[5]H)(CCHH)(H)2	117.1785	0.637	2	117.1785	0.406	2	117.1785	0.406	2	117.1785	0.406	2	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:1:	3:3:4:3:	3:4:1:1:	C[5]-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:N-3:	N-3:C-4:H-1:H-1:	N(C[5]C[5]N[5]C)(CCHH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH)	C(NC[5]H)(CCCH)(H)2	N(C[5]C[5]N[5]C)(CCHH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH){1|C<4>,1|S<1>}	C(NC[5]H)(CCCH)(H)2	115.3350	0.000	1	115.3350	0.000	1	115.3350	0.000	1	115.3350	0.000	1	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:1:	3:3:4:3:	4:3:4:1:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:N-3:C-4:H-1:	N(C[5]C[5,6a]C[5]C)(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C(CC[6a]CH)(NC[5]H)(CF3)(H)	N(C[5]C[5,6a]C[5]C)(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]CH)(NC[5]H)(CF3)(H)	116.4960	0.000	1	116.4960	0.000	1	116.4960	0.000	1	116.4960	0.000	1	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:3:	3:3:3:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:H-1:H-1:H-1:	N(C[5]C[5,6a]C[6a]C[5])(CH3)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCC)	C(NC[5]C)(H)3	N(C[5]C[5,6a]C[6a]C[5])(CH3)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCC){3|H<1>,4|C<3>}	C(NC[5]C)(H)3	121.3960	0.000	1	121.3960	0.000	1	121.3960	0.000	1	121.3960	0.000	1	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:3:	4:2:4:3:	3:4:1:1:	C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:C-4:N-3:	N-3:C-4:H-1:H-1:	N(C[5]C[5]O[5]C)(CCHH)(COO)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC)	C(NC[5]C)(CCHH)(H)2	N(C[5]C[5]O[5]C)(CCHH)(COO)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC){2|C<4>,2|H<1>}	C(NC[5]C)(CCHH)(H)2	115.5790	0.000	1	115.5790	0.000	1	115.5790	0.000	1	115.5790	0.000	1	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2H)(CH3)(CCO)	C[5](C[5]C[5]HH)2(NCC)(H)	C(NC[5]C)(H)3	N(C[5]C[5]2H)(CH3)(CCO)	C[5](C[5]C[5]HH)2(NCC)(H){1|C<3>,3|H<1>}	C(NC[5]C)(H)3	117.9440	0.221	2	117.9440	0.049	2	118.8192	0.950	5	118.8192	0.950	5	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2H)(CH3)(CNO)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H)	C(NC[5]C)(H)3	N(C[5]C[5]2H)(CH3)(CNO)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H){1|O<1>,4|C<3>}	C(NC[5]C)(H)3	119.6685	0.880	2	119.6685	0.775	2	118.8192	0.950	5	118.8192	0.950	5	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2H)(CH3)(COO)	C[5](C[5]C[5,5,6]HH)(C[5]N[5,5]HH)(NCC)(H)	C(NC[5]C)(H)3	N(C[5]C[5]2H)(CH3)(COO)	C[5](C[5]C[5,5,6]HH)(C[5]N[5,5]HH)(NCC)(H){1|C<3>,2|C<4>}	C(NC[5]C)(H)3	118.8710	0.000	1	118.8710	0.000	1	118.8192	0.950	5	118.8192	0.950	5	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)(CNO)	C[5](C[5]C[5]HH)2(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(CNO)	C[5](C[5]C[5]HH)2(NCC)(H){4|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	118.1060	0.000	1	118.1060	0.000	1	118.1060	0.000	1	118.8327	0.434	3	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-3:H-1:H-1:	N(C[5]C[5]2H)(CCHH)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCC)(H)	C(NC[5]C)(COO)(H)2	N(C[5]C[5]2H)(CCHH)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCC)(H){4|H<1>}	C(NC[5]C)(COO)(H)2	119.1960	0.277	2	119.1960	0.077	2	119.1960	0.077	2	118.8327	0.434	3	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:4:4:1:	C[5]-4:C-4:B-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:C-4:H-1:	N(C[5]C[5]2H)(CCCH)(BCC)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NBC)(H)	C(NC[5]B)(CH3)2(H)	N(C[5]C[5]2H)(CCCH)(BCC)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NBC)(H){1|C<4>,1|N<3>,2|H<1>}	C(NC[5]B)(CH3)2(H)	112.6650	0.010	2	112.6650	0.000	2	112.6650	0.000	2	112.6650	0.000	2	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:4:	3:3:3:1:	3:1:1:1:	C[5]-4:S-4:C-4:	C[5,6a]-3:C[5]-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(NCS)(H)	C(NC[5]S)(H)3	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(NCS)(H){1|C<2>,1|H<1>,4|C<3>}	C(NC[5]S)(H)3	117.5830	0.000	1	117.5830	0.000	1	117.5830	0.000	1	117.5830	0.000	1	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:4:	4:2:4:3:	3:4:4:1:	C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:N-3:	N-3:C-4:C-4:H-1:	N(C[5]C[5]O[5]C)(CCCH)2	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC3)(NCC)	C(NC[5]C)(CH3)2(H)	N(C[5]C[5]O[5]C)(CCCH)2	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC3)(NCC){1|H<1>,3|C<3>}	C(NC[5]C)(CH3)2(H)	121.0530	3.135	2	121.0530	9.830	2	121.0530	9.830	2	121.0530	9.830	2	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C-4:S-4:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(NCS)(H)	C(C[6a]C[6a]2)(NC[5]S)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(NCS)(H){1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(NC[5]S)(H)2	118.3740	0.000	1	118.3740	0.000	1	118.3740	0.000	1	118.3740	0.000	1	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:4:	4:3:3:1:	3:4:4:1:	C[5]-4:C-4:C-4:	B[5]-4:N[5]-3:N-3:H-1:	N-3:C-4:C-4:H-1:	N(C[5]B[5]N[5]H)(CCCH)2	C[5](B[5]C[5]Br2)(N[5]C[5]C)(NCC)(H)	C(NC[5]C)(CH3)2(H)	N(C[5]B[5]N[5]H)(CCCH)2	C[5](B[5]C[5]Br2)(N[5]C[5]C)(NCC)(H){1|C<4>,3|H<1>}	C(NC[5]C)(CH3)2(H)	118.2910	3.199	2	118.2910	10.233	2	118.2910	10.233	2	118.2910	10.233	2	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP2_SP3_SP3	N	C[5]	C	4:4:4:	4:4:4:3:	3:4:3:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:N-3:	N-3:C-4:B-3:H-1:	N(C[5]C[5]2C)(CBCH)(CCCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC)	C(NC[5]C)(CCCH)(BCN)(H)	N(C[5]C[5]2C)(CBCH)(CCCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC){1|N<3>,3|H<1>}	C(NC[5]C)(CCCH)(BCN)(H)	121.0480	0.000	1	121.0480	0.000	1	121.0480	0.000	1	121.0480	0.000	1	118.1905	6.690	25	118.3931	6.445	28
956	474	490	0:SP3_SP3_SP3	N	C[5,6]	C	4:4:1:	4:4:3:3:	3:3:1:1:	C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:N-3:	N-3:C-3:H-1:H-1:	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(NCH)	C(NC[5,6]H)(CNO)(H)2	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(NCH){1|O<1>,2|C<4>,4|H<1>}	C(NC[5,6]H)(CNO)(H)2	116.1860	0.000	1	116.1860	0.000	1	116.1860	0.000	1	116.1860	0.000	1	115.6586	1.619	7	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5,6]	C	4:4:1:	4:4:4:3:	3:1:1:1:	C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:H-1:H-1:H-1:	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH)	C(NC[5,6]H)(H)3	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH){2|C<3>,2|H<1>,4|C<4>}	C(NC[5,6]H)(H)3	115.3660	0.554	3	115.9567	1.601	4	115.9567	1.601	4	115.9567	1.601	4	115.6586	1.619	7	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5,6]	C	4:4:1:	4:4:4:3:	3:1:1:1:	C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:H-1:H-1:H-1:	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH)	C(NC[5,6]H)(H)3	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH){2|C<3>,3|H<1>,4|C<4>}	C(NC[5,6]H)(H)3	117.7290	0.000	1	115.9567	1.601	4	115.9567	1.601	4	115.9567	1.601	4	115.6586	1.619	7	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5,6]	C	4:4:4:	3:4:2:3:	3:1:1:1:	C[5,6]-4:C-4:C-4:	C[5,6]-3:C[6]-4:O[5]-2:N-3:	N-3:H-1:H-1:H-1:	N(C[5,6]C[5,6]C[6]O[5])(CH3)2	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(O[5]C[5])(NCC)	C(NC[5,6]C)(H)3	N(C[5,6]C[5,6]C[6]O[5])(CH3)2	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(O[5]C[5])(NCC){1|C<4>,1|O<1>,5|H<1>}	C(NC[5,6]C)(H)3	114.7985	1.674	2	114.7985	2.801	2	114.7985	2.801	2	114.7985	2.801	2	115.6586	1.619	7	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	3:4:4:	3:3:3:3:	3:1:1:1:	C[6a]-3:C[5]-4:C-4:	C[5]-3:C[5]-3:N-3:N-3:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(C[5]C[5]2N)(CH3)	C[5](C[5]C[5,6a]O)2(NC[6a]C)2	C(NC[6a]C[5])(H)3	N(C[6a]C[6a]2)(C[5]C[5]2N)(CH3)	C[5](C[5]C[5,6a]O)2(NC[6a]C)2{2|C<3>}	C(NC[6a]C[5])(H)3	113.0427	0.578	6	113.0427	0.335	6	113.0427	0.335	6	113.0427	0.335	6	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	3:4:4:	4:3:3:1:	3:1:1:1:	C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]C[6]H)(C[5]C[5]H)(NC[6a]C)(H)	C(NC[6a]C[5])(H)3	N(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]C[6]H)(C[5]C[5]H)(NC[6a]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(NC[6a]C[5])(H)3	115.6260	1.245	2	115.6260	1.549	2	115.6260	1.549	2	115.6260	1.549	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:3:3:1:	3:3:1:1:	C[5]-4:C-4:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5,6a]N[5]H)(CC[6a]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	N(C[5]C[5,6a]N[5]H)(CC[6a]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(NCH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(H)2	116.6810	0.000	1	116.6810	0.000	1	116.6810	0.000	1	116.6810	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:3:3:1:	3:4:1:1:	C[5]-4:C-4:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H)	C(NC[5]H)(CCHH)(H)2	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H){1|H<1>,2|C<3>,2|O<1>}	C(NC[5]H)(CCHH)(H)2	117.2910	1.051	2	117.2910	1.104	2	117.5733	0.493	4	117.5733	0.493	4	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:3:3:1:	3:4:1:1:	C[5]-4:C-4:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H)	C(NC[5]H)(CHHO)(H)2	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H){1|H<1>,2|C<3>,2|O<1>}	C(NC[5]H)(CHHO)(H)2	117.8555	0.235	2	117.8555	0.055	2	117.5733	0.493	4	117.5733	0.493	4	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:3:3:1:	3:4:4:4:	C[5]-4:C-4:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:C-4:C-4:C-4:	N(C[5]C[5,6a]N[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NCH)(H)	C(NC[5]H)(CH3)3	N(C[5]C[5,6a]N[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NCH)(H){1|H<1>,1|N<3>,4|C<3>}	C(NC[5]H)(CH3)3	120.1760	0.000	1	120.1760	0.000	1	120.1760	0.000	1	120.1760	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:3:4:3:	3:3:4:1:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:N-3:C-4:H-1:	N(C[5]C[5,6a]C[5]C)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(CHHO)(H)	N(C[5]C[5,6a]C[5]C)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(CHHO)(H)	116.5400	0.000	1	116.5400	0.000	1	116.5400	0.000	1	116.5400	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:3:4:3:	3:4:1:1:	C[5]-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:N-3:	N-3:C-4:H-1:H-1:	N(C[5]C[5]N[5]C)(CCHH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH)	C(NC[5]H)(CCCH)(H)2	N(C[5]C[5]N[5]C)(CCHH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH){1|C<4>,1|S<1>}	C(NC[5]H)(CCCH)(H)2	115.3210	0.000	1	115.3210	0.000	1	115.3210	0.000	1	115.3210	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:	C[5]-3:C[6a]-3:C[5]-4:N-3:	C-4:N-3:H-1:H-1:	N(C[5]C[6a]C[5]2)(CCHH)(H)	C[5](C[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(NCH)	C(CC[5a]HH)(NC[5]H)(H)2	N(C[5]C[6a]C[5]2)(CCHH)(H)	C[5](C[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(NCH){2|N<3>,3|C<3>,3|H<1>}	C(CC[5a]HH)(NC[5]H)(H)2	117.5190	0.034	2	117.5190	0.001	2	117.5190	0.001	2	117.5190	0.001	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:4:3:1:	3:3:2:1:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:C-2:H-1:	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CN)(H)	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(CN)(H)	114.7000	1.133	2	114.7000	1.283	2	114.7000	1.283	2	114.7000	1.283	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:4:3:1:	3:3:3:3:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]H)(CC[6a]3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H)	C(C[6a]C[6a]2)3(NC[5]H)	N(C[5]C[5,6a]C[5]H)(CC[6a]3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H){1|Cl<1>,6|C<3>}	C(C[6a]C[6a]2)3(NC[5]H)	120.7460	0.000	1	120.7460	0.000	1	120.7460	0.000	1	120.7460	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:4:3:1:	3:3:4:1:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5a]-3:N-3:C-4:H-1:	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	115.1900	0.000	1	115.1900	0.000	1	115.1900	0.000	1	115.1900	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:4:3:1:	3:4:4:4:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:C-4:C-4:C-4:	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H)	C(NC[5]H)(CH3)3	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H){1|Cl<1>,6|C<3>}	C(NC[5]H)(CH3)3	119.9590	0.000	1	119.9590	0.000	1	119.5737	0.343	3	119.5737	0.343	3	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:4:3:1:	3:4:4:4:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:C-4:C-4:C-4:	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH)(H)	C(NC[5]H)(CH3)3	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH)(H){3|H<1>,4|C<3>}	C(NC[5]H)(CH3)3	119.3810	0.680	2	119.3810	0.463	2	119.5737	0.343	3	119.5737	0.343	3	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:4:3:3:	3:3:1:1:	C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:N-3:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[6a]C[5]2)(CC[6a]HH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]N)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(H)2	N(C[5]C[6a]C[5]2)(CC[6a]HH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]N)(NCH){1|C<4>,2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(H)2	118.0290	0.000	1	118.0290	0.000	1	118.0290	0.000	1	118.0290	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	3:4:4:3:	3:3:1:1:	C[5]-4:C-4:H-1:	C[5a]-3:C[5]-4:C[5]-4:N-3:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	C[5](C[5a]N[5a]2)(C[5]C[5]HH)2(NCH)	C(C[6a]C[6a]2)(NC[5]H)(H)2	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	C[5](C[5a]N[5a]2)(C[5]C[5]HH)2(NCH){1|C<4>,2|N<2>,4|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(H)2	114.7763	0.198	3	114.7763	0.039	3	114.7763	0.039	3	114.7763	0.039	3	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H)	C(C[5a]C[5a]O[5a])(NC[5]H)(H)2	N(C[5]C[5]2H)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H){1|C<3>,1|O<1>}	C(C[5a]C[5a]O[5a])(NC[5]H)(H)2	110.3770	0.000	1	110.3770	0.000	1	110.3770	0.000	1	110.3770	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	4:3:4:3:	3:3:1:1:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:N-3:	N-3:C-3:H-1:H-1:	N(C[5]C[5]2C)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(NCH)	C(NC[5]H)(CCH)(H)2	N(C[5]C[5]2C)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(NCH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(NC[5]H)(CCH)(H)2	119.5870	0.000	1	119.5870	0.000	1	119.5870	0.000	1	119.5870	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[3,5]C[5]H)(CC[6a]HH)(H)	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	N(C[5]C[3,5]C[5]H)(CC[6a]HH)(H)	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(NCH)(H){3|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(H)2	113.8220	0.000	1	113.8220	0.000	1	113.8220	0.000	1	113.7198	1.281	8	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C(C[6a]C[6a]N[6a])(NC[5]H)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C(C[6a]C[6a]N[6a])(NC[5]H)(H)2	113.5553	1.266	6	113.5553	1.602	6	113.7051	1.492	7	113.7198	1.281	8	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NCH)(H){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(H)2	114.6040	0.000	1	114.6040	0.000	1	113.7051	1.492	7	113.7198	1.281	8	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCH)(H)	C(NC[5]H)(CHHN)(H)2	N(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCH)(H){4|H<1>}	C(NC[5]H)(CHHN)(H)2	112.8980	0.000	1	112.8980	0.000	1	112.8980	0.000	1	112.8980	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	4:4:3:1:	3:4:4:1:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:C-4:H-1:	N(C[5]C[5]2H)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H)	C(NC[5]H)(CH3)2(H)	N(C[5]C[5]2H)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H){1|H<1>,1|O<1>}	C(NC[5]H)(CH3)2(H)	114.8800	0.000	1	114.8800	0.000	1	114.8800	0.000	1	114.8800	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:1:	4:4:4:3:	3:3:1:1:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2C)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)2(CHHO)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(H)2	N(C[5]C[5]2C)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)2(CHHO)(NCH){4|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(H)2	116.9965	1.925	2	116.9965	3.707	2	116.9965	3.707	2	116.9965	3.707	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:2:	4:2:3:1:	3:3:1:1:	C[5]-4:C-4:O-2:	C[5,5]-4:O[5]-2:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NCO)(H)	C(C[6a]C[6a]2)(NC[5]O)(H)2	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NCO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]O)(H)2	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:2:	4:2:3:1:	3:4:1:1:	C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5]O[5]H)(CCHH)(OC)	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H)	C(NC[5]O)(CCHH)(H)2	N(C[5]C[5]O[5]H)(CCHH)(OC)	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(NC[5]O)(CCHH)(H)2	115.5300	0.000	1	115.5300	0.000	1	115.8950	0.266	2	115.8950	0.266	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:2:	4:2:3:1:	3:4:1:1:	C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5]O[5]H)(CCHH)(OH)	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H)	C(NC[5]O)(CCHH)(H)2	N(C[5]C[5]O[5]H)(CCHH)(OH)	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(NC[5]O)(CCHH)(H)2	116.2600	0.000	1	116.2600	0.000	1	115.8950	0.266	2	115.8950	0.266	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:2:	4:3:3:1:	3:3:1:1:	C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)(OC)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCO)(H)	C(C[6a]C[6a]2)(NC[5]O)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(OC)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCO)(H){1|O<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]O)(H)2	111.6025	0.370	2	111.6025	0.137	2	111.6025	0.137	2	111.6025	0.137	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:2:	4:4:4:3:	3:3:1:1:	C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO)	C(C[6a]C[6a]2)(NC[5]O)(H)2	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(NC[5]O)(H)2	114.4440	0.000	1	114.4440	0.000	1	114.4440	0.000	1	114.4440	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:3:	3:4:3:1:	3:1:1:1:	C[5]-4:C-4:S-3:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCS)(H)	C(NC[5]S)(H)3	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCS)(H){1|N<3>,2|C<3>,2|H<1>}	C(NC[5]S)(H)3	119.4490	0.000	1	119.4490	0.000	1	119.4490	0.000	1	119.4490	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:S-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-3:H-1:H-1:	N(C[5]C[5]2H)(CCHH)(SCO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H)	C(NC[5]S)(CCH)(H)2	N(C[5]C[5]2H)(CCHH)(SCO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H){4|H<1>}	C(NC[5]S)(CCH)(H)2	112.4700	0.000	1	112.4700	0.000	1	112.4700	0.000	1	112.4700	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	3:2:3:1:	3:1:1:1:	C[5]-4:C-4:C-4:	C[5,6a]-3:O[5]-2:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,6a]O[5]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NCC)(H)	C(NC[5]C)(H)3	N(C[5]C[5,6a]O[5]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NCC)(H){1|H<1>,1|O<1>,2|C<3>}	C(NC[5]C)(H)3	114.9545	1.401	2	114.9545	1.962	2	114.9545	1.962	2	115.8057	3.155	3	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	3:2:3:1:	3:1:1:1:	C[5]-4:S-4:C-4:	C[5]-3:O[5]-2:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]O[5]H)(SCOO)(CH3)	C[5](C[5]C[6a]C[5])(O[5]C[5])(NCS)(H)	C(NC[5]S)(H)3	N(C[5]C[5]O[5]H)(SCOO)(CH3)	C[5](C[5]C[6a]C[5])(O[5]C[5])(NCS)(H){1|O<1>,3|C<3>}	C(NC[5]S)(H)3	117.5080	0.000	1	117.5080	0.000	1	117.5080	0.000	1	115.8057	3.155	3	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	3:3:2:3:	3:1:1:1:	C[5]-4:C-4:C-4:	C[5,6a]-3:C[6a]-3:O[5]-2:N-3:	N-3:H-1:H-1:H-1:	N(C[5]C[5,6a]C[6a]O[5])(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(NCC)	C(NC[5]C)(H)3	N(C[5]C[5,6a]C[6a]O[5])(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(NCC){1|O<1>,3|H<1>,4|C<3>}	C(NC[5]C)(H)3	113.8730	0.684	2	113.8730	0.469	2	113.8730	0.469	2	113.5182	0.409	4	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	3:3:2:3:	3:1:1:1:	C[5]-4:C-4:C-4:	C[5]-3:C[6a]-3:O[5]-2:N-3:	N-3:H-1:H-1:H-1:	N(C[5]C[6a]C[5]O[5])(CH3)2	C[5](C[5]C[5,6a]O)(C[6a]C[6a]2)(O[5]C[5,6a])(NCC)	C(NC[5]C)(H)3	N(C[5]C[6a]C[5]O[5])(CH3)2	C[5](C[5]C[5,6a]O)(C[6a]C[6a]2)(O[5]C[5,6a])(NCC){2|H<1>,4|C<3>}	C(NC[5]C)(H)3	113.1635	0.504	2	113.1635	0.254	2	113.1635	0.254	2	113.5182	0.409	4	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	3:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-4:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,6a]C[5,5]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]Fe)(NCC)(H)	C(NC[5]C)(H)3	N(C[5]C[5,6a]C[5,5]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]Fe)(NCC)(H){1|Si<4>,1|H<1>,2|C<3>,2|C<4>}	C(NC[5]C)(H)3	113.0850	0.030	2	113.0850	0.001	2	113.0850	0.001	2	114.1558	5.063	5	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	3:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N[5,5a]-3:C[5]-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]N[5,5a]C[5]H)(CH3)2	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]CH)(NCC)(H)	C(NC[5]C)(H)3	N(C[5]N[5,5a]C[5]H)(CH3)2	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]CH)(NCC)(H){1|H<1>,4|C<3>}	C(NC[5]C)(H)3	113.4335	2.013	2	113.4335	4.053	2	113.4335	4.053	2	114.1558	5.063	5	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	3:4:3:1:	3:1:1:1:	C[5]-4:P-4:C-4:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,6a]C[5]H)(PC[6a]BC)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCP)(H)	C(NC[5]P)(H)3	N(C[5]C[5,6a]C[5]H)(PC[6a]BC)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCP)(H){2|C<3>,3|H<1>}	C(NC[5]P)(H)3	117.7420	0.000	1	117.7420	0.000	1	117.7420	0.000	1	114.1558	5.063	5	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5,6a]C[5]H)(CC[6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5,6a]C[5]H)(CC[6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H){2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	112.2645	2.856	2	112.2645	8.157	2	112.2645	8.157	2	112.2645	8.157	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	3:4:3:1:	3:4:4:1:	C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:C-4:C-4:H-1:	N(C[5]C[5,6a]C[5]H)(CCCH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H)	C(NC[5]C)(CH3)2(H)	N(C[5]C[5,6a]C[5]H)(CCCH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H){2|C<3>,3|H<1>}	C(NC[5]C)(CH3)2(H)	117.2740	0.518	2	117.2740	0.268	2	117.2740	0.268	2	117.2740	0.268	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:2:3:1:	3:1:1:1:	C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]O[5]H)(CH3)2	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(NCC)(H)	C(NC[5]C)(H)3	N(C[5]C[5]O[5]H)(CH3)2	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(NCC)(H){1|H<1>,3|C<3>}	C(NC[5]C)(H)3	112.2725	2.371	2	112.2725	5.621	2	112.2725	5.621	2	112.2725	5.621	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]O[5]HO)(C[5]C[5]C)(NCC)(H)	C(C[6a]C[6a,6a]C[6a])(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]O[5]HO)(C[5]C[5]C)(NCC)(H){1|O<1>}	C(C[6a]C[6a,6a]C[6a])(NC[5]C)(H)2	112.6970	0.000	1	112.6970	0.000	1	111.5012	2.978	4	111.5012	2.978	4	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]O[5]HO)(C[5]C[5]C)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]O[5]HO)(C[5]C[5]C)(NCC)(H){1|O<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	111.1027	1.875	3	111.1027	3.514	3	111.5012	2.978	4	111.5012	2.978	4	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:3:3:1:	4:3:3:1:	C[5]-4:S-4:C-4:	C[5]-4:C[5]-3:N-3:H-1:	C-4:N-3:C-3:H-1:	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCS)(H)	C(CC[5a]HH)(NC[5]S)(COO)(H)	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCS)(H){3|H<1>}	C(CC[5a]HH)(NC[5]S)(COO)(H)	118.4040	0.000	1	118.4040	0.000	1	118.4040	0.000	1	118.4040	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:C-4:	Ge[4,5]-4:C[5]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N(C[5]Ge[4,5]C[5]C)(CH3)2	C[5](Ge[4,5]C[4,5]C[4]W)(C[5]C[5]N)(CC[5]HH)(NCC)	C(NC[5]C)(H)3	N(C[5]Ge[4,5]C[5]C)(CH3)2	C[5](Ge[4,5]C[4,5]C[4]W)(C[5]C[5]N)(CC[5]HH)(NCC){1|C<3>,3|N<3>}	C(NC[5]C)(H)3	115.2755	2.450	2	115.2755	6.003	2	115.2755	6.003	2	115.2755	6.003	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[3,5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCC)(H){1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	114.6040	2.195	2	113.8791	1.720	8	113.8791	1.720	8	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[3,5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCC)(H){3|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	113.6375	1.079	6	113.8791	1.720	8	113.8791	1.720	8	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	114.8980	0.563	3	114.9790	0.237	4	114.5059	3.478	18	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	115.2220	0.000	1	114.9790	0.237	4	114.5059	3.478	18	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H){1|C<4>,1|O<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	115.2040	0.000	1	115.0997	0.094	3	114.5059	3.478	18	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H){1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	115.0475	0.415	2	115.0997	0.094	3	114.5059	3.478	18	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)2(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)2(NCC)(H){4|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	115.7670	0.000	1	115.7670	0.000	1	114.5059	3.478	18	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCC)(H){1|O<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	115.1730	0.000	1	115.1730	0.000	1	114.5059	3.478	18	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C[5](C[5]C[5]HH)2(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C[5](C[5]C[5]HH)2(NCC)(H){1|S<4>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	110.7300	0.000	1	110.7300	0.000	1	114.5059	3.478	18	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]CH)2(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]CH)2(NCC)(H){4|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	115.2392	2.604	4	115.2392	6.780	4	114.5059	3.478	18	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	114.3250	1.807	2	113.3160	3.942	4	114.5059	3.478	18	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H){1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(H)2	112.3070	2.118	2	113.3160	3.942	4	114.5059	3.478	18	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	N-3:S-3:H-1:H-1:	N(C[5]C[5]2H)(CHHS)2	C[5](C[5]C[5]HH)2(NCC)(H)	C(NC[5]C)(SFe2)(H)2	N(C[5]C[5]2H)(CHHS)2	C[5](C[5]C[5]HH)2(NCC)(H){4|H<1>}	C(NC[5]C)(SFe2)(H)2	113.8421	3.742	8	113.8421	14.001	8	113.8421	14.001	8	114.2022	5.233	34	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:4:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:C-4:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	113.5900	0.462	3	113.9453	0.647	4	114.9642	1.666	9	114.9642	1.666	9	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:4:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:C-4:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	115.0110	0.000	1	113.9453	0.647	4	114.9642	1.666	9	114.9642	1.666	9	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:4:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:C-4:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H){1|C<4>,1|O<1>}	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	115.1440	0.000	1	115.1447	0.060	3	114.9642	1.666	9	114.9642	1.666	9	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:4:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:C-4:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H){1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	115.1450	0.345	2	115.1447	0.060	3	114.9642	1.666	9	114.9642	1.666	9	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:4:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:C-4:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)2(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)2(NCC)(H){4|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	116.1100	0.000	1	116.1100	0.000	1	114.9642	1.666	9	114.9642	1.666	9	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	3:3:4:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:C-4:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCC)(H){1|O<1>}	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	117.3530	0.000	1	117.3530	0.000	1	114.9642	1.666	9	114.9642	1.666	9	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[4]-4:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C[5](C[5]C[5]HH)2(NCC)(H)	C(C[4]C[4]2H)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C[5](C[5]C[5]HH)2(NCC)(H){1|S<4>,3|H<1>}	C(C[4]C[4]2H)(NC[5]C)(H)2	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:4:3:	3:1:1:1:	C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:N-3:	N-3:H-1:H-1:H-1:	N(C[5]C[5,5]C[5]2)(CH3)2	C[5](C[5,5]C[5,5]C[5]Zr)(C[5]C[5,5]C[5]H)(C[5]C[5]HH)(NCC)	C(NC[5]C)(H)3	N(C[5]C[5,5]C[5]2)(CH3)2	C[5](C[5,5]C[5,5]C[5]Zr)(C[5]C[5,5]C[5]H)(C[5]C[5]HH)(NCC){1|C<3>,3|H<1>,5|C<4>}	C(NC[5]C)(H)3	113.3870	1.382	2	113.3870	1.909	2	113.3870	1.909	2	113.3870	1.909	2	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:4:3:	3:4:3:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:N-3:	N-3:C-4:B-3:H-1:	N(C[5]C[5]2C)(CBCH)(CCCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC)	C(NC[5]C)(CCCH)(BCN)(H)	N(C[5]C[5]2C)(CBCH)(CCCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC){1|N<3>,3|H<1>}	C(NC[5]C)(CCCH)(BCN)(H)	120.9730	0.000	1	120.9730	0.000	1	120.9730	0.000	1	120.9730	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	490	0:SP3_SP3_SP3	N	C[5]	C	4:4:4:	4:4:4:3:	3:4:4:1:	C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:N-3:	N-3:C-4:C-4:H-1:	N(C[5]C[5]2C)(CBCH)(CCCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC)	C(NC[5]C)(CH3)2(H)	N(C[5]C[5]2C)(CBCH)(CCCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC){1|N<3>,3|H<1>}	C(NC[5]C)(CH3)2(H)	120.5710	0.000	1	120.5710	0.000	1	120.5710	0.000	1	120.5710	0.000	1	114.7891	6.539	124	114.8355	6.300	131
956	474	643	0:SP2_SP2_SP3	N	C[5,5]	C[6a]	4:3:1:	3:4:3:3:	3:3:3:	C[5,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5,5]C[5,6a]C[5,5]N[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(N[5]C[5,6]C[6a])(NC[6a]H)	C[6a](C[6a]C[6a]H)2(NC[5,5]H)	N(C[5,5]C[5,6a]C[5,5]N[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(N[5]C[5,6]C[6a])(NC[6a]H){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5,5]H){1|C<3>,2|H<1>}	126.2060	0.000	1	126.2060	0.000	1	126.2060	0.000	1	126.2060	0.000	1	124.3513	3.208	4	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5,5]	C[6a]	4:3:1:	3:4:4:3:	3:3:3:	C[5,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NC[5,5]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H){1|S<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NC[5,5]H){1|C<3>,2|H<1>}	125.5460	0.000	1	125.5460	0.000	1	123.7330	2.518	3	123.7330	2.518	3	124.3513	3.208	4	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5,5]	C[6a]	4:3:1:	3:4:4:3:	3:3:3:	C[5,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(NC[5,5]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H){1|S<4>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(NC[5,5]H){1|C<3>,2|H<1>}	122.8265	0.326	2	122.8265	0.106	2	123.7330	2.518	3	123.7330	2.518	3	124.3513	3.208	4	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5,6]	C[6a]	4:3:1:	4:2:3:3:	3:3:3:	C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:O[5]-2:C[6]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]O)(NC[6a]H)	C[6a](C[6a]C[6a]H)2(NC[5,6]H)	N(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]O)(NC[6a]H){1|C<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5,6]H){1|C<3>,2|H<1>}	131.0830	0.000	1	131.0830	0.000	1	131.0830	0.000	1	131.0830	0.000	1	125.7630	14.156	4	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5,6]	C[6a]	4:3:1:	4:2:4:3:	3:3:3:	C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:O[6]-2:C[5]-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5,6]C[5,6]C[5]O[6])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5]N[6]C)(O[6]C[6,6a])(C[5]C[5]HH)(NC[6a]H)	C[6a](C[6a]C[6a]H)2(NC[5,6]H)	N(C[5,6]C[5,6]C[5]O[6])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5]N[6]C)(O[6]C[6,6a])(C[5]C[5]HH)(NC[6a]H){2|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5,6]H){1|C<3>,2|H<1>}	125.2910	0.000	1	125.2910	0.000	1	125.2910	0.000	1	125.2910	0.000	1	125.7630	14.156	4	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5,6]H)	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]H)(H){1|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5,6]H){1|C<3>,2|H<1>}	124.3860	0.000	1	124.3860	0.000	1	124.3860	0.000	1	124.3860	0.000	1	125.7630	14.156	4	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5,6]	C[6a]	4:3:2:	4:4:3:3:	3:3:3:	C[5,6]-4:C[6a]-3:O-2:	C[5,5,6]-4:C[5,6]-4:N-3:C-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO)	C[6a](C[6a]C[6a]H)2(NC[5,6]O)	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO){1|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5,6]O){1|C<3>,2|H<1>}	122.2920	0.000	1	122.2920	0.000	1	122.2920	0.000	1	122.2920	0.000	1	125.7630	14.156	4	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	3:4:1:	3:3:3:2:	3:3:3:	C[6a]-3:C[5]-4:H-1:	C[5]-3:C[5]-3:N-3:C-2:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]2C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(NC[6a]H)(CN)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[6a]C[6a]2)(C[5]C[5]2C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(NC[6a]H)(CN){1|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	122.1640	0.000	1	122.1640	0.000	1	122.1640	0.000	1	122.1640	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	3:4:1:	3:3:3:4:	3:3:3:	C[6a]-3:C[5]-4:H-1:	C[5]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]2C)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(NC[6a]H)(CH3)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[6a]C[6a]2)(C[5]C[5]2C)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(NC[6a]H)(CH3){1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	124.3910	0.000	1	124.3910	0.000	1	124.3910	0.000	1	124.3910	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:2:3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H)	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(NC[5]H)	N(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(NC[5]H){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	124.5550	0.000	1	124.5550	0.000	1	124.5550	0.000	1	124.5550	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(NC[5]H)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(NC[6a]H)(H){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(NC[5]H){1|C<3>,2|H<1>}	124.3060	0.000	1	124.3060	0.000	1	123.6100	0.969	2	123.6100	0.969	2	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(NC[6a]H)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	122.9140	0.000	1	122.9140	0.000	1	123.6100	0.969	2	123.6100	0.969	2	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	3:4:1:	4:3:3:3:	3:3:3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:C[5]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]3)(H)	C[5](C[5]C[5,6a]C[5]F)(C[5]N[5]C)(C[5]N[5]O)(NC[6a]H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NC[5]H)	N(C[6a]C[6a]2)(C[5]C[5]3)(H)	C[5](C[5]C[5,6a]C[5]F)(C[5]N[5]C)(C[5]N[5]O)(NC[6a]H){1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NC[5]H){1|C<3>,2|H<1>}	124.0220	0.000	1	124.0220	0.000	1	124.0220	0.000	1	124.0220	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<3>,1|O<2>,2|C<4>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|H<1>,2|C<3>}	122.9800	0.000	1	122.9800	0.000	1	122.9800	0.000	1	122.9800	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	3:4:3:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(CCO)	C[5](C[5]C[5]HH)2(NC[6a]C)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]C)	N(C[6a]C[6a]2)(C[5]C[5]2H)(CCO)	C[5](C[5]C[5]HH)2(NC[6a]C)(H){4|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]C){1|C<3>,2|H<1>}	119.6830	0.000	1	119.6830	0.000	1	119.6830	0.000	1	119.6830	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	2:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	O[5]-2:C[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](O[5]C[5,6])(C[5]C[5]H)(NC[6a]H)(H)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NC[5]H)	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](O[5]C[5,6])(C[5]C[5]H)(NC[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NC[5]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	124.5760	0.000	1	124.5760	0.000	1	124.5760	0.000	1	124.5760	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:2:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[5]H){1|C<3>,1|C<4>,1|H<1>}	122.2200	0.000	1	122.2200	0.000	1	122.2200	0.000	1	122.2200	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NC[5]H){1|C<3>,2|H<1>}	122.2070	0.000	1	122.2070	0.000	1	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H){1|C<3>,2|H<1>}	121.7203	1.105	3	121.7203	1.222	3	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NC[5]H){1|C<3>,2|H<1>}	122.4960	0.000	1	122.4960	0.000	1	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[5]H){1|C<3>,1|C<4>,1|H<1>}	122.9460	0.000	1	122.7627	0.356	4	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[5]H){1|C<3>,1|H<1>,1|N<3>}	123.5160	0.000	1	122.7627	0.356	4	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[5]H){1|C<3>,2|H<1>}	122.1750	0.000	1	122.7627	0.356	4	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[5]H){1|Cl<1>,1|C<3>,1|H<1>}	122.4140	0.000	1	122.7627	0.356	4	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,1|C<4>,1|H<1>}	123.0180	0.930	3	123.3328	0.783	12	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,1|H<1>,1|O<2>}	124.6230	0.000	1	123.3328	0.783	12	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	123.2651	0.902	7	123.3328	0.783	12	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|H<1>,2|C<3>}	123.4610	0.000	1	123.3328	0.783	12	122.9004	0.964	21	122.9004	0.964	21	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H)	C[6a](C[6a]C[6a]C)2(NC[5]H)	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]C)2(NC[5]H){1|C<3>,2|H<1>}	116.7990	0.000	1	118.1840	3.836	2	117.7223	2.558	3	117.7223	2.558	3	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H)	C[6a](C[6a]C[6a]C)2(NC[5]H)	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C)2(NC[5]H){1|C<3>,2|H<1>}	119.5690	0.000	1	118.1840	3.836	2	117.7223	2.558	3	117.7223	2.558	3	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]C)2(NC[5]H)	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]C)2(NC[5]H){1|C<3>,2|H<1>}	116.7990	0.000	1	116.7990	0.000	1	117.7223	2.558	3	117.7223	2.558	3	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H){1|C<3>,2|H<1>}	126.0740	0.000	1	126.0740	0.000	1	126.0740	0.000	1	123.3831	19.818	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[5]H)	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[5]H){1|H<1>,2|C<3>}	125.2490	0.000	1	125.2490	0.000	1	125.2490	0.000	1	123.3831	19.818	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(NC[6a]H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(NC[6a]H){2|C<3>,2|N<2>,3|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	118.8400	0.000	1	118.8400	0.000	1	118.8400	0.000	1	123.3831	19.818	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H){3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	119.9150	6.259	2	122.0860	33.729	3	122.0860	33.729	3	123.3831	19.818	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H){4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	126.4280	0.000	1	122.0860	33.729	3	122.0860	33.729	3	123.3831	19.818	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[6a]-3:C[5]-3:C[5]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NC[6a]H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NC[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	127.2610	0.000	1	127.2610	0.000	1	127.2610	0.000	1	123.3831	19.818	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	128.0400	0.204	2	128.0400	0.041	2	125.4616	4.185	7	125.4616	4.185	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CCHH)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CCHH){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	125.7240	0.000	1	125.7240	0.000	1	125.4616	4.185	7	125.4616	4.185	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CH3)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CH3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	124.2700	0.000	1	124.2700	0.000	1	125.4616	4.185	7	125.4616	4.185	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H){1|C<3>,2|H<1>}	125.6190	0.000	1	125.6190	0.000	1	125.4616	4.185	7	125.4616	4.185	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHH)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHH){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	122.7020	0.000	1	122.7020	0.000	1	125.4616	4.185	7	125.4616	4.185	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHO)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHO){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	123.8360	0.000	1	123.8360	0.000	1	125.4616	4.185	7	125.4616	4.185	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:4:3:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]N[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]2H)(NC[6a]H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]N[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]2H)(NC[6a]H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	127.4110	0.000	1	127.4110	0.000	1	127.4110	0.000	1	127.4110	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CC)(NC[6a]H)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NC[5]H)	N(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CC)(NC[6a]H)(H){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NC[5]H){1|C<3>,2|H<1>}	125.9430	0.000	1	125.9430	0.000	1	125.9430	0.000	1	125.2314	3.961	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3,5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[3,5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[3,5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(NC[6a]H)(H){1|N<3>,2|C<3>,6|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	124.7725	1.162	2	124.7725	1.350	2	124.7725	1.350	2	125.2314	3.961	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5,6]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(NC[6a]H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H)	N(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(NC[6a]H)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H){1|C<3>,2|H<1>}	124.3840	0.000	1	124.3840	0.000	1	124.3840	0.000	1	125.2314	3.961	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(NC[6a]H)(H){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	124.0300	0.000	1	124.0300	0.000	1	124.0300	0.000	1	125.2314	3.961	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	N[5]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	126.3590	4.097	2	126.3590	16.785	2	126.3590	16.785	2	125.2314	3.961	7	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	4:2:3:1:	2:3:3:	C[5]-4:C[6a]-3:H-1:	C[5]-4:O[5]-2:N-3:H-1:	N[6a]-2:N[6a]-3:N-3:	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H)	C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NC[5]H)	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NC[5]H){1|C<3>,1|N<3>,1|O<1>}	121.5700	0.509	2	121.5700	0.259	2	121.5700	0.259	2	121.5700	0.259	2	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:2:3:	C[5]-4:C[6a]-3:H-1:	C[5,5]-4:O[5]-2:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N(C[5]C[5,5]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NC[5]H)	N(C[5]C[5,5]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NC[6a]H)(H){1|O<2>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NC[5]H){1|Cl<1>,1|H<1>,1|N<2>}	122.6455	0.317	2	122.6455	0.101	2	122.6455	0.101	2	122.6455	0.101	2	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5]-4:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC[5]H)	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC[5]H){1|C<3>,1|H<1>,1|I<1>}	125.1050	0.000	1	125.1050	0.000	1	124.6910	0.343	2	124.6910	0.343	2	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5]-4:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	124.2770	0.000	1	124.2770	0.000	1	124.6910	0.343	2	124.6910	0.343	2	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NC[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,1|H<1>,1|N<3>}	123.5710	0.000	1	123.5710	0.000	1	123.5710	0.000	1	123.5710	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	4:3:3:2:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5]-4:N[5]-3:N-3:N-2:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(NC)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(NC){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	113.5750	0.000	1	113.5750	0.000	1	113.5750	0.000	1	113.5750	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:1:	6:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5x3,6x5,20x6]-6:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5x3,6x5,20x6]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5x3,5x5,20x6])(C[5]C[5]CH)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5x3,6x5,20x6]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5x3,5x5,20x6])(C[5]C[5]CH)(NC[6a]H)(H){1|C<4>,5|B<6>,5|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	125.3960	0.000	1	125.3960	0.000	1	125.3960	0.000	1	125.3960	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:3:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]2)(H)	C[6a](C[6a]C[6a]H)2(NC[6a]C[5])	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]2)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[6a]C[5]){1|C<3>,2|H<1>}	117.4330	2.058	2	117.4330	4.234	2	117.4330	4.234	2	117.4330	4.234	2	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:3:	3:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5,5a]-3:N[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,5a]N[5]H)(C[6a]C[6a]2)(CNO)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(NC[6a]C)(H)	C[6a](C[6a]C[6a]C)2(NC[5]C)	N(C[5]C[5,5a]N[5]H)(C[6a]C[6a]2)(CNO)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(NC[6a]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]C)2(NC[5]C){1|C<3>,2|H<1>}	119.3660	0.000	1	119.3660	0.000	1	119.3660	0.000	1	119.3660	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:3:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5,6a]-3:N[5]-3:C[5]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(NC[6a]C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]C)	N(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(NC[6a]C){3|C<3>,3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]C){1|C<3>,2|H<1>}	120.0780	0.000	1	120.0780	0.000	1	120.0780	0.000	1	120.0780	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:3:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:C[6a]-3:	N[5]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5]N[5]H)(C[6a]C[6a]2)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(NC[6a]2)(H)	C[6a](C[6a]C[6a]H)2(NC[6a]C[5])	N(C[5]C[5]N[5]H)(C[6a]C[6a]2)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(NC[6a]2)(H){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(NC[6a]C[5]){1|C<3>,2|H<1>}	120.6425	8.332	2	120.6425	69.420	2	120.6425	69.420	2	120.6425	69.420	2	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:3:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5,6]-4:N[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(NC[6a]2)(H)	C[6a](C[6a]C[6a]H)2(NC[6a]C[5])	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(NC[6a]2)(H){2|C<3>,5|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(NC[6a]C[5]){1|C<3>,2|H<1>}	120.4620	9.564	2	120.4620	91.476	2	120.4620	91.476	2	119.5713	48.118	3	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:3:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:N-3:	C[5,6]-4:N[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(NC[6a]N)(H)	C[6a](C[6a]C[6a]H)2(NC[5]N)	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(NC[6a]N)(H){2|C<3>,2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]N){1|C<3>,2|H<1>}	117.7900	0.000	1	117.7900	0.000	1	117.7900	0.000	1	119.5713	48.118	3	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:3:4:	4:2:3:1:	2:2:3:	C[5]-4:C[6a]-3:C-4:	C[5]-4:O[5]-2:N-3:H-1:	N[6a]-2:N[6a]-2:N-3:	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(CH3)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]C)(H)	C[6a](N[6a]C[6a])2(NC[5]C)	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(CH3)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]C)(H){1|C<4>,1|O<2>,2|H<1>}	C[6a](N[6a]C[6a])2(NC[5]C){1|N<2>,2|N<3>}	120.8640	0.000	1	120.8640	0.000	1	120.8640	0.000	1	120.8640	0.000	1	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP2_SP2_SP3	N	C[5]	C[6a]	4:4:3:	3:4:3:1:	3:3:3:	C[5]-4:C[5]-4:C[6a]-3:	N[5]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5]N[5]H)2(C[6a]C[6a]2)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]C[5])(H)	C[6a](C[6a]C[6a]H)2(NC[5]2)	N(C[5]C[5]N[5]H)2(C[6a]C[6a]2)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]C[5])(H){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]2){1|C<3>,2|H<1>}	119.8590	0.313	2	119.8590	0.098	2	119.8590	0.098	2	119.8590	0.098	2	122.6893	10.766	77	122.9122	10.892	85
956	474	643	0:SP3_SP2_SP3	N	C[5,6]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:N[5,6]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5,6]C[5,5,6]N[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]N[5,5]N[5,6]H)(N[5,6]C[5,5,6]C[6a])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5,6]H)	N(C[5,6]C[5,5,6]N[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]N[5,5]N[5,6]H)(N[5,6]C[5,5,6]C[6a])(NC[6a]H)(H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5,6]H){1|C<3>,2|H<1>}	121.8895	2.466	4	121.8895	6.082	4	121.8895	6.082	4	121.8895	6.082	4	121.1953	7.949	6	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5,6]	C[6a]	4:3:2:	4:4:3:3:	3:3:3:	C[5,6]-4:C[6a]-3:O-2:	C[5,5,6]-4:C[5,6]-4:N-3:C-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO)	C[6a](C[6a]C[6a]H)2(NC[5,6]O)	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO){1|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5,6]O){1|C<3>,2|H<1>}	117.0040	0.000	1	117.0040	0.000	1	117.0040	0.000	1	117.0040	0.000	1	121.1953	7.949	6	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5,6]	C[6a]	4:3:4:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:S-4:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NC[6a]S)(H)	C[6a](C[6a]C[6a]H)2(NC[5,6]S)	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NC[6a]S)(H){2|H<1>,4|C<4>}	C[6a](C[6a]C[6a]H)2(NC[5,6]S){1|C<3>,2|C<4>}	122.6100	0.000	1	122.6100	0.000	1	122.6100	0.000	1	122.6100	0.000	1	121.1953	7.949	6	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NC[6a]H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NC[6a]H)(H){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H){1|C<3>,2|H<1>}	123.6750	0.000	1	123.6750	0.000	1	123.6750	0.000	1	123.6750	0.000	1	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<2>,1|O<2>,2|C<4>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|H<1>,2|C<3>}	122.6850	0.000	1	122.6850	0.000	1	122.6850	0.000	1	122.6850	0.000	1	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	3:4:4:	3:3:3:3:	3:3:3:	C[6a]-3:C[5]-4:C-4:	C[5]-3:C[5]-3:N-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]2N)(CH3)	C[5](C[5]C[5,6a]O)2(NC[6a]C)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NC[5]C)	N(C[6a]C[6a]2)(C[5]C[5]2N)(CH3)	C[5](C[5]C[5,6a]O)2(NC[6a]C)2{2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NC[5]C){2|H<1>,3|C<3>}	117.1443	1.856	6	117.1443	3.446	6	117.1443	3.446	6	117.1443	3.446	6	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	3:4:4:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]C[6]H)(C[5]C[5]H)(NC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(NC[5]C)	N(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]C[6]H)(C[5]C[5]H)(NC[6a]C)(H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]C){1|C<3>,2|H<1>}	117.4565	4.214	2	117.4565	17.755	2	117.4565	17.755	2	117.4565	17.755	2	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:2:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[5]H){1|C<3>,1|C<4>,1|H<1>}	120.8200	0.000	1	121.2650	0.396	2	121.2650	0.396	2	121.2650	0.396	2	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:2:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[5]H){1|C<3>,2|H<1>}	121.7100	0.000	1	121.2650	0.396	2	121.2650	0.396	2	121.2650	0.396	2	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NC[5]H){1|C<3>,2|H<1>}	122.2610	0.123	2	122.2610	0.015	2	122.2918	0.200	8	122.2918	0.200	8	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NC[5]H){1|C<3>,1|H<1>}	121.7600	0.000	1	121.7600	0.000	1	122.2918	0.200	8	122.2918	0.200	8	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	122.4104	0.507	5	122.4104	0.257	5	122.2918	0.200	8	122.2918	0.200	8	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H)	C[6a](C[6a]C[6a]C)2(NC[5]H)	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]C)2(NC[5]H){1|C<3>,2|H<1>}	120.9950	0.000	1	120.9950	0.000	1	119.0395	7.648	2	119.0395	7.648	2	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H)	C[6a](C[6a]C[6a]C)2(NC[5]H)	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]C)2(NC[5]H){1|C<3>,2|H<1>}	117.0840	0.000	1	117.0840	0.000	1	119.0395	7.648	2	119.0395	7.648	2	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5,6a]-3:N-3:C-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]2C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6a]H)(CC[5]C)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]2C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6a]H)(CC[5]C){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	119.0670	0.000	1	119.0670	0.000	1	119.0670	0.000	1	117.4925	4.958	2	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	115.9180	0.000	1	115.9180	0.000	1	115.9180	0.000	1	117.4925	4.958	2	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CC3)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CC3){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	121.1480	0.786	2	121.1480	0.618	2	122.2835	4.717	6	122.2835	4.717	6	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH)	C[6a](C[6a]C[6a]C)2(NC[5]H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C)2(NC[5]H){1|C<3>,2|H<1>}	120.2490	0.000	1	120.2490	0.000	1	122.2835	4.717	6	122.2835	4.717	6	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	123.7187	2.244	3	123.7187	5.035	3	122.2835	4.717	6	122.2835	4.717	6	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(NC[6a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|Cl<1>,1|C<3>,1|H<1>}	120.7280	0.000	1	120.7280	0.000	1	120.7280	0.000	1	120.7280	0.000	1	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	4:3:3:1:	2:2:3:	C[5]-4:C[6a]-3:H-1:	C[5]-4:N[5]-3:N-3:H-1:	N[6a]-2:N[6a]-2:N-3:	N(C[5]C[5]N[5]H)(C[6a]N[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H)	C[6a](N[6a]C[6a])2(NC[5]H)	N(C[5]C[5]N[5]H)(C[6a]N[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H){1|O<1>,2|H<1>}	C[6a](N[6a]C[6a])2(NC[5]H){1|C<3>,1|C<4>,1|N<3>}	123.6870	0.000	1	123.6870	0.000	1	123.6870	0.000	1	123.6870	0.000	1	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[3,5]C[3,5]C[6a]C[3])(C[5]C[5]HH)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NC[5]H)	N(C[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[3,5]C[3,5]C[6a]C[3])(C[5]C[5]HH)(NC[6a]H)(H){3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(NC[5]H){1|C<3>,2|H<1>}	121.4120	0.000	1	121.4120	0.000	1	121.4120	0.000	1	121.4120	0.000	1	120.1277	10.268	35	120.2840	9.868	41
956	474	643	0:SP3_SP2_SP3	N	C[5]	C[6a]	4:3:2:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:O-2:	C[5,6a]-3:C[5]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]O)(CH3)	C[6a](C[6a]C[6a]H)2(NC[5]O)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]O)(CH3){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(NC[5]O){1|C<3>,2|H<1>}	113.4375	0.982	2	113.4375	0.965	2	113.4375	0.965	2	113.4375	0.965	2	120.1277	10.268	35	120.2840	9.868	41