930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:2:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:N-2:H-1:	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(CC[3x6]O)(NC)(H)	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	N(CC[3x6]O)(NC)(H)	115.8065	0.316	2	115.8065	0.100	2	115.8065	0.100	2	115.8065	0.100	2	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(CC[3x6]O)(CCH)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	N(CC[3x6]O)(CCH)(H)	118.6650	0.000	1	118.6650	0.000	1	116.6930	2.984	3	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(CC[3x6]O)(CNS)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	N(CC[3x6]O)(CNS)(H)	115.7070	0.366	2	115.7070	0.134	2	116.6930	2.984	3	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:N-3:H-1:	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(CC[3x6]O)(NHH)(H)	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){1|C<3>,2|H<1>,3|C<4>}	N(CC[3x6]O)(NHH)(H)	116.8688	0.633	4	116.8688	0.401	4	116.8688	0.401	4	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]C[6a]H)(C[6,6]C[3x6]HH)2(CNO)	N(C[6a]C[6a]2)(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]C[6a]H)(C[6,6]C[3x6]HH)2(CNO){1|H<1>,2|C<3>,5|C<4>}	N(C[6a]C[6a]2)(CC[3x6]O)(H)	116.7960	1.308	2	116.7960	1.711	2	116.2655	2.115	14	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(C[6a]C[6a,6a]C[6a])(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){1|C<4>,2|C<3>,3|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[3x6]O)(H)	116.6660	0.000	1	116.8435	0.063	2	116.2655	2.115	14	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(C[6a]C[6a,6a]C[6a])(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[3x6]O)(H)	117.0210	0.000	1	116.8435	0.063	2	116.2655	2.115	14	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(C[6a]C[6a]2)(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	N(C[6a]C[6a]2)(CC[3x6]O)(H)	117.4728	1.243	4	117.4728	1.546	4	116.2655	2.115	14	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(C[6a]C[6a]N[6a])(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	N(C[6a]C[6a]N[6a])(CC[3x6]O)(H)	115.5425	0.029	2	115.5425	0.001	2	116.2655	2.115	14	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(C[6a]N[6a]2)(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	N(C[6a]N[6a]2)(CC[3x6]O)(H)	114.8280	0.000	1	114.8280	0.000	1	116.2655	2.115	14	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[6,6]HH)3(CNO)	N(C[6a]C[6a]2)(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[6,6]HH)3(CNO){1|C<4>,6|H<1>}	N(C[6a]C[6a]2)(CC[3x6]O)(H)	113.2680	0.000	1	113.2680	0.000	1	116.2655	2.115	14	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]O[6,6]HH)3(CNO)	N(C[6a]C[6a]2)(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]O[6,6]HH)3(CNO){1|P<4>}	N(C[6a]C[6a]2)(CC[3x6]O)(H)	116.4710	0.000	1	116.4710	0.000	1	116.2655	2.115	14	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]O[6,6]HH)3(CNO)	N(C[6a]C[6a]N[6a])(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]O[6,6]HH)3(CNO){1|P<4>}	N(C[6a]C[6a]N[6a])(CC[3x6]O)(H)	114.8950	0.000	1	114.8950	0.000	1	116.2655	2.115	14	116.4415	1.801	21	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:3:4:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:C-4:	C(C[3x6]C[6,6]3)(NC[6a]C)(O)	C[3x6](C[6,6]C[6,6]HH)3(CNO)	N(C[6a]C[6a]2)(CC[3x6]O)(CH3)	C(C[3x6]C[6,6]3)(NC[6a]C)(O)	C[3x6](C[6,6]C[6,6]HH)3(CNO){1|C<4>,6|H<1>}	N(C[6a]C[6a]2)(CC[3x6]O)(CH3)	122.9530	0.748	2	122.9530	0.560	2	122.9530	0.560	2	122.9530	0.560	2	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:C-4:H-1:	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(CC[3x6]O)(CCCH)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	N(CC[3x6]O)(CCCH)(H)	117.9070	0.000	1	117.9070	0.000	1	117.7548	0.270	4	117.7548	0.270	4	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:C-4:H-1:	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	N(CC[3x6]O)(CCHH)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	N(CC[3x6]O)(CCHH)(H)	117.7985	0.852	2	117.7985	0.726	2	117.7548	0.270	4	117.7548	0.270	4	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:C-4:H-1:	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CNO)	N(CC[3x6]O)(CCHH)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CNO){2|H<1>,4|C<4>}	N(CC[3x6]O)(CCHH)(H)	117.5150	0.000	1	117.5150	0.000	1	117.7548	0.270	4	117.7548	0.270	4	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[3x6]	N	4:3:2:	4:4:4:3:	3:3:1:	C[3x6]-4:N-3:N-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3x6]C[6,6]3)(NC[6a]H)(NC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CNN)	N(C[6a]C[6a]2)(CC[3x6]N)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(NC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CNN){3|C<4>,3|H<1>}	N(C[6a]C[6a]2)(CC[3x6]N)(H)	113.7320	0.000	1	113.7320	0.000	1	113.7320	0.000	1	113.7320	0.000	1	116.9180	4.501	30	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[4x6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[4x6]-4:N-3:O-1:	C[4x6]-4:C[4x6]-4:C[6,6]-4:C-3:	C-3:C-4:H-1:	C(C[4x6]C[4x6]2C[6,6])(NCH)(O)	C[4x6](C[4x6]C[4x6]C[6,6]H)2(C[6,6]C[3x6]HH)(CNO)	N(CC[4x6]O)(CCHH)(H)	C(C[4x6]C[4x6]2C[6,6])(NCH)(O)	C[4x6](C[4x6]C[4x6]C[6,6]H)2(C[6,6]C[3x6]HH)(CNO){4|C<4>,7|H<1>}	N(CC[4x6]O)(CCHH)(H)	118.2840	0.000	1	118.2840	0.000	1	118.2840	0.000	1	118.2840	0.000	1	118.2840	0.000	1	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6,6]	N	4:3:1:	3:4:4:3:	4:3:1:	C[6,6]-4:N-3:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-4:C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(NCH)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(CNO)	N(CC[6a]CH)(CC[6,6]O)(H)	C(C[6,6]C[6,6]C[6]2)(NCH)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(CNO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	N(CC[6a]CH)(CC[6,6]O)(H)	118.4860	0.000	1	118.4860	0.000	1	118.4860	0.000	1	118.4860	0.000	1	116.2408	3.625	20	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6,6]	N	4:3:1:	4:4:3:1:	3:4:1:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(CNO)(H)	N(CC[6,6]O)(CCCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(CNO)(H){2|C<4>,5|H<1>}	N(CC[6,6]O)(CCCH)(H)	116.3350	1.338	3	116.3350	1.789	3	116.3350	1.789	3	116.3350	1.789	3	116.2408	3.625	20	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6,6]	N	4:3:1:	4:4:3:2:	3:4:4:	C[6,6]-4:N-3:Se-1:	C[3x6]-4:C[3x6]-4:C-3:O-2:	C-3:C-4:C-4:	C(C[6,6]C[3x6]2O)(NCC)(Se)	C[6,6](C[3x6]C[6,6]2H)2(CSeN)(OH)	N(CC[6,6]Se)(CC[6a]HH)2	C(C[6,6]C[3x6]2O)(NCC)(Se)	C[6,6](C[3x6]C[6,6]2H)2(CSeN)(OH){2|C<4>,8|H<1>}	N(CC[6,6]Se)(CC[6a]HH)2	118.3440	0.000	1	118.3440	0.000	1	118.3440	0.000	1	118.3440	0.000	1	116.2408	3.625	20	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6,6]	N	4:3:1:	4:4:3:2:	4:4:3:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[3x6]-4:C-3:O-2:	C-4:C-4:C-3:	C(C[6,6]C[3x6]2O)(NCC)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(OH)	N(CC[6a]HH)2(CC[6,6]O)	C(C[6,6]C[3x6]2O)(NCC)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(OH){2|C<4>,8|H<1>}	N(CC[6a]HH)2(CC[6,6]O)	121.0280	0.000	1	121.0280	0.000	1	121.0280	0.000	1	121.0280	0.000	1	116.2408	3.625	20	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6,6]	N	4:3:1:	4:4:3:3:	3:3:1:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6,6]C[3x6]C[6,6]C)(NC[6a]H)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO)	N(C[6a]C[6a]2)(CC[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6]C)(NC[6a]H)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO){1|C<4>,2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6,6]O)(H)	118.5090	0.000	1	118.5090	0.000	1	118.5090	0.000	1	118.5090	0.000	1	116.2408	3.625	20	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6,6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[3x6]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[6,6]C[3x6]2N)(NCH)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH)	N(CC[6,6]O)(CC3)(H)	C(C[6,6]C[3x6]2N)(NCH)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH){2|C<4>,8|H<1>}	N(CC[6,6]O)(CC3)(H)	118.0410	0.000	1	118.0410	0.000	1	115.5577	2.757	4	115.5577	2.757	4	116.2408	3.625	20	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6,6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[3x6]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[6,6]C[3x6]2N)(NCH)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH)	N(CC[6,6]O)(CCCH)(H)	C(C[6,6]C[3x6]2N)(NCH)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH){2|C<4>,8|H<1>}	N(CC[6,6]O)(CCCH)(H)	114.7300	0.154	3	114.7300	0.024	3	115.5577	2.757	4	115.5577	2.757	4	116.2408	3.625	20	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6,6]	N	4:3:1:	4:4:3:3:	4:3:1:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[3x6]-4:C-3:N-3:	C[6,6]-4:C-3:H-1:	C(C[6,6]C[3x6]2N)(NC[6,6]H)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH)	N(C[6,6]C[3x6]2C)(CC[6,6]O)(H)	C(C[6,6]C[3x6]2N)(NC[6,6]H)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH){2|C<4>,8|H<1>}	N(C[6,6]C[3x6]2C)(CC[6,6]O)(H)	115.2359	1.115	8	115.2359	1.242	8	115.2359	1.242	8	115.2359	1.242	8	116.2408	3.625	20	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6,6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[6,6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(NC[6a]H)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]HH)2(CNO)	N(C[6a]C[6a]2)(CC[6,6]O)(H)	C(C[6,6]C[6,6]C[6]2)(NC[6a]H)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]HH)2(CNO){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N(C[6a]C[6a]2)(CC[6,6]O)(H)	115.3250	0.000	1	115.3250	0.000	1	115.3250	0.000	1	115.3250	0.000	1	116.2408	3.625	20	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	2:3:3:1:	3:1:1:	C[6]-4:N-3:O-1:	O[6]-2:C[6]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](O[6]C[6,6])(C[6]C[6]H)(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](O[6]C[6,6])(C[6]C[6]H)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	N(CC[6]O)(H)2	113.0720	0.000	1	113.0720	0.000	1	113.0720	0.000	1	113.0720	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	2:3:3:1:	3:3:3:	C[6]-4:N-3:O-1:	O[6]-2:C[6]-3:C-3:H-1:	C[6a]-3:C-3:C-3:	C(C[6]C[6]O[6]H)(NC[6a]C)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(CC[6]O)	C(C[6]C[6]O[6]H)(NC[6a]C)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CNO)(H){1|O<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[3]O)(CC[6]O)	118.9730	0.000	1	118.9730	0.000	1	118.9730	0.000	1	118.9730	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	2:4:3:3:	3:3:1:	C[6]-4:N-3:O-1:	O[6]-2:C[6]-4:C-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]O[6]C)(NC[6a]H)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]O[6]C)(NC[6a]H)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2{2|C<3>,2|C<4>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.0660	0.000	1	114.0660	0.000	1	114.0660	0.000	1	114.0660	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	2:4:3:3:	3:4:1:	C[6]-4:N-3:O-1:	O[6]-2:C[6]-4:C-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]O[6]C)(NCH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2	N(CC[6]O)(CH3)(H)	C(C[6]C[6]O[6]C)(NCH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2{2|C<3>,2|C<4>}	N(CC[6]O)(CH3)(H)	117.7540	0.348	3	117.7540	0.121	3	117.7540	0.121	3	117.7540	0.121	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	2:4:4:3:	3:1:1:	C[6]-4:N-3:O-1:	O[6]-2:C[6]-4:C-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6]O[6]C)(NHH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]O[6]C)(NHH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(CNO){2|C<3>,2|H<1>}	N(CC[6]O)(H)2	118.0505	0.139	2	118.0505	0.019	2	118.0505	0.019	2	118.0505	0.019	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	3:2:1:	C[6]-4:N-3:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C-3:N-2:H-1:	C(C[6]C[6,6a]2H)(NHN)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CNO)(H)	N(CC[6]O)(NC)(H)	C(C[6]C[6,6a]2H)(NHN)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CNO)(H){1|O<2>,2|H<1>,4|C<3>}	N(CC[6]O)(NC)(H)	115.6540	0.000	1	115.6540	0.000	1	115.6540	0.000	1	115.6540	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	3:3:1:	C[6]-4:N-3:S-1:	C[6]-3:C[6]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(S)	C[6](C[6]C[6]O)2(CNS)(H)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]2H)(NC[6a]H)(S)	C[6](C[6]C[6]O)2(CNS)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]S)(H)	117.8170	0.000	1	117.8170	0.000	1	117.8170	0.000	1	117.8170	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[5a,6]-3:N[5,6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[5a,6]N[5,6]H)(NCH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6,6]C[5])(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[5a,6]N[5,6]H)(NCH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6,6]C[5])(CNO)(H){1|O<1>,2|C<4>,5|C<3>}	N(CC[6]O)(CC3)(H)	114.4770	3.028	2	114.4770	9.168	2	114.4770	9.168	2	114.7554	1.668	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[5,6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6,6a]N[5,6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[6,6a]N[5,6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(CNO)(H){1|H<1>,1|O<1>,5|C<3>}	N(CC[6]O)(CC3)(H)	115.6730	0.109	2	115.6730	0.012	2	115.6730	0.012	2	114.7554	1.668	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6,6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6,6a]N[6,6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(CNO)(H)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6,6a]N[6,6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(CNO)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N(CC[6]O)(CCCH)(H)	114.0200	0.000	1	114.0200	0.000	1	114.0200	0.000	1	114.7554	1.668	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6,6a]N[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6,6a]N[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H){1|C<4>,2|C<3>,3|H<1>}	N(CC[6]O)(CCCH)(H)	114.6820	0.000	1	114.6820	0.000	1	114.5955	0.015	2	114.7554	1.668	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6,6a]N[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]O)(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[6,6a]N[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]O)(CNO)(H){1|C<4>,2|C<3>,3|H<1>}	N(CC[6]O)(CC3)(H)	114.5090	0.000	1	114.5090	0.000	1	114.5955	0.015	2	114.7554	1.668	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	N[6]-3:C[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CNO)(H){1|H<1>,4|C<3>}	N(CC[6]O)(CC3)(H)	114.5320	0.000	1	114.5320	0.000	1	114.5320	0.000	1	114.7554	1.668	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(CNO)(H)	N(C[6]C[6]2H)(CC[6]O)(H)	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(CNO)(H){1|H<1>,4|C<3>}	N(C[6]C[6]2H)(CC[6]O)(H)	116.7380	0.000	1	116.7380	0.000	1	115.7190	2.077	2	115.7190	2.077	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H)	N(C[6]C[6]2H)(CC[6]O)(H)	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H){1|C<4>,2|C<3>,3|H<1>}	N(C[6]C[6]2H)(CC[6]O)(H)	114.7000	0.000	1	114.7000	0.000	1	115.7190	2.077	2	115.7190	2.077	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:3:1:	4:3:3:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:C-3:	C(C[6]C[6,6a]N[6]H)(NC[6]C)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CNO)(H)	N(C[6]C[6]2H)(CC[6a]O)(CC[6]O)	C(C[6]C[6,6a]N[6]H)(NC[6]C)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CNO)(H){1|C<4>,3|H<1>,4|C<3>}	N(C[6]C[6]2H)(CC[6a]O)(CC[6]O)	117.4160	0.000	1	117.4160	0.000	1	117.4160	0.000	1	117.4160	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:4:3:	3:3:1:	C[6]-4:N-3:O-1:	C[5a,6]-3:N[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[5a,6]N[6]C)(NC[6a]H)(O)	C[6](C[5a,6]C[5a,6,6a]C[5a])(N[6]C[6]H)(CCHH)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[5a,6]N[6]C)(NC[6a]H)(O)	C[6](C[5a,6]C[5a,6,6a]C[5a])(N[6]C[6]H)(CCHH)(CNO){1|N<3>,2|C<3>,3|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	112.3820	0.000	1	112.3820	0.000	1	112.3820	0.000	1	111.3195	2.258	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:4:3:	3:3:1:	C[6]-4:N-3:S-1:	C[6]-3:N[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6]C)(NC[6a]H)(S)	C[6](C[6]N[6]O)(N[6]C[6]C)(CH3)(CNS)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]N[6]C)(NC[6a]H)(S)	C[6](C[6]N[6]O)(N[6]C[6]C)(CH3)(CNS){1|C<4>,3|H<1>}	N(C[6a]C[6a]2)(CC[6]S)(H)	110.2570	0.000	1	110.2570	0.000	1	110.2570	0.000	1	111.3195	2.258	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:3:4:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-3:N[6]-3:C-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6]C)(NCH)(O)	C[6](C[6]O[6]H)(N[6]C[6]H)(CH3)(CNO)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]N[6]C)(NCH)(O)	C[6](C[6]O[6]H)(N[6]C[6]H)(CH3)(CNO){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]O)(CC3)(H)	114.9305	1.623	2	114.9305	2.634	2	114.9305	2.634	2	114.9305	2.634	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6,6]C[6]H)(NCH)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6,6]C[6]H)(NCH)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H){1|O<1>,1|O<2>,2|C<4>,2|N<3>}	N(CC[6]O)(CCCH)(H)	110.5260	0.000	1	110.5260	0.000	1	110.5260	0.000	1	114.3305	6.730	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6,6a]C[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[6,6a]C[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CNO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N(CC[6]O)(CC3)(H)	114.8300	0.000	1	114.8300	0.000	1	115.3830	0.612	2	114.3305	6.730	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6,6a]C[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(CNO)(H)	N(CC[6]O)(CH3)(H)	C(C[6]C[6,6a]C[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(CNO)(H){1|H<1>,3|C<3>}	N(CC[6]O)(CH3)(H)	115.9360	0.000	1	115.9360	0.000	1	115.3830	0.612	2	114.3305	6.730	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,2|C<4>}	N(CC[6]O)(CCCH)(H)	116.0300	0.000	1	116.0300	0.000	1	116.0300	0.000	1	114.3305	6.730	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[6]C[5a,6]C[6,6]H)(NC[6]H)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(CNO)(H)	N(C[6]C[6]2H)(CC[6]O)(H)	C(C[6]C[5a,6]C[6,6]H)(NC[6]H)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(CNO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	N(C[6]C[6]2H)(CC[6]O)(H)	114.9160	0.000	1	114.9160	0.000	1	114.9160	0.000	1	114.1520	3.890	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(C[6]C[6]2H)(NC[5]H)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	N(C[5]C[5]O[5]C)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[5]H)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	N(C[5]C[5]O[5]C)(CC[6]O)(H)	111.9120	0.000	1	113.7700	6.904	2	113.7700	6.904	2	114.1520	3.890	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(C[6]C[6]2H)(NC[5]H)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	N(C[5]C[5]O[5]C)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[5]H)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,2|C<4>}	N(C[5]C[5]O[5]C)(CC[6]O)(H)	115.6280	0.000	1	113.7700	6.904	2	113.7700	6.904	2	114.1520	3.890	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:3:3:	3:3:1:	C[6]-4:N-3:S-1:	C[6]-3:C[6]-4:C-3:N-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2N)(NC[6a]H)(S)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CNS)(NCN)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]2N)(NC[6a]H)(S)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CNS)(NCN){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]S)(H)	113.0270	0.000	1	113.0270	0.000	1	113.0270	0.000	1	113.0270	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:4:3:	3:1:1:	C[6]-4:N-3:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	N(CC[6]O)(H)2	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|Br<1>,1|C<4>,2|C<3>,5|H<1>}	N(CC[6]O)(H)2	116.0620	0.052	2	116.4339	0.336	8	116.4339	0.336	8	116.4339	0.336	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:4:3:	3:1:1:	C[6]-4:N-3:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	N(CC[6]O)(H)2	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|C<4>,1|F<1>,2|C<3>,5|H<1>}	N(CC[6]O)(H)2	117.5250	0.000	1	116.4339	0.336	8	116.4339	0.336	8	116.4339	0.336	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:4:3:	3:1:1:	C[6]-4:N-3:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	N(CC[6]O)(H)2	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|C<4>,2|C<3>,6|H<1>}	N(CC[6]O)(H)2	116.4715	0.405	2	116.4339	0.336	8	116.4339	0.336	8	116.4339	0.336	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:4:3:	3:1:1:	C[6]-4:N-3:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	N(CC[6]O)(H)2	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	N(CC[6]O)(H)2	116.2930	0.572	3	116.4339	0.336	8	116.4339	0.336	8	116.4339	0.336	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	3:4:4:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(CNO)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(CNO){2|C<3>,2|H<1>}	N(CC[6]O)(CC3)(H)	113.5795	0.622	2	113.5795	0.386	2	113.5795	0.386	2	113.5795	0.386	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:2:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6,6a])(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6,6a])(CNO)(H){1|N<3>,3|C<3>}	N(CC[6]O)(H)2	116.3980	0.000	1	116.3980	0.000	1	117.0567	0.560	6	117.0567	0.560	6	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:2:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	N(CC[6]O)(H)2	117.6577	0.434	3	117.6577	0.188	3	117.0567	0.560	6	117.0567	0.560	6	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:2:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	N(CC[6]O)(H)2	116.4845	0.499	2	116.4845	0.249	2	117.0567	0.560	6	117.0567	0.560	6	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:2:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-3:H-1:	C(C[6]C[6]O[6]H)(NCH)(O)	C[6](C[6]C[6]CC)(O[6]C[6])(CNO)(H)	N(CC[6]O)(CCH)(H)	C(C[6]C[6]O[6]H)(NCH)(O)	C[6](C[6]C[6]CC)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	N(CC[6]O)(CCH)(H)	115.7900	0.542	2	115.7900	0.293	2	115.7900	0.293	2	115.8063	0.147	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:2:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]O[6]H)(NC[6a]H)(O)	C[6](C[6]C[5a]O[6]H)(O[6]C[6,6a])(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	C(C[6]C[6]O[6]H)(NC[6a]H)(O)	C[6](C[6]C[5a]O[6]H)(O[6]C[6,6a])(CNO)(H){1|S<2>,3|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	115.8390	0.000	1	115.8390	0.000	1	115.8390	0.000	1	115.8063	0.147	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:2:3:1:	3:4:4:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:C-4:	C(C[6]C[6]O[6]H)(NCC)(O)	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H)	N(CC[6]O)(CCHH)2	C(C[6]C[6]O[6]H)(NCC)(O)	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>}	N(CC[6]O)(CCHH)2	123.5970	0.000	1	123.5970	0.000	1	123.5970	0.000	1	123.5970	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:2:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(NCH)(O)	C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H)	N(CC[6a]2H)(CC[6]O)(H)	C(C[6]C[6]O[6]H)(NCH)(O)	C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	N(CC[6a]2H)(CC[6]O)(H)	116.1760	0.000	1	116.1760	0.000	1	116.1760	0.000	1	116.1760	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CNO)(H){5|C<3>}	N(CC[6]O)(H)2	115.9515	0.630	2	115.9515	0.397	2	115.9515	0.397	2	116.1778	0.677	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]N[6]H)(NHH)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]N[6]H)(NHH)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(CNO)(H){1|C<4>,1|H<1>,2|C<3>}	N(CC[6]O)(H)2	117.2490	0.000	1	117.2490	0.000	1	116.4040	1.428	2	116.1778	0.677	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]N[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]N[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(H)2	115.5590	0.000	1	115.5590	0.000	1	116.4040	1.428	2	116.1778	0.677	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CNO)(H){1|H<1>,1|O<2>,3|C<3>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.5630	0.000	1	114.5630	0.000	1	114.7115	0.131	4	114.2227	1.713	13	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]2H)(C[6]N[6]O)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]2H)(C[6]N[6]O)(CNO)(H){2|C<3>,2|C<4>,3|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.5285	0.202	2	114.5285	0.041	2	114.7115	0.131	4	114.2227	1.713	13	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H){3|C<3>,3|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.2260	0.000	1	115.2260	0.000	1	114.7115	0.131	4	114.2227	1.713	13	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a]-3:C-3:H-1:	C(C[6]C[6]N[6]H)(NC[5a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NC[5a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	114.6905	1.015	2	114.6905	1.030	2	114.6905	1.030	2	114.2227	1.713	13	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	112.7770	0.000	1	112.7770	0.000	1	113.8097	2.757	7	114.2227	1.713	13	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.7488	1.616	4	114.7488	2.612	4	113.8097	2.757	7	114.2227	1.713	13	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]FH)(N[6]C[6]H)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]FH)(N[6]C[6]H)(CNO)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	112.8980	0.000	1	112.8980	0.000	1	113.8097	2.757	7	114.2227	1.713	13	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]H)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]H)(CNO)(H){2|H<1>,4|C<3>}	N(C[6a]C[6a]2)(CC[6]O)(H)	111.9980	0.000	1	111.9980	0.000	1	113.8097	2.757	7	114.2227	1.713	13	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:4:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-3:C-4:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H)	N(CC[6]O)2(CCHH)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	N(CC[6]O)2(CCHH)	119.5920	0.000	1	119.5920	0.000	1	119.6555	0.008	2	119.2957	0.392	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:4:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-3:C-4:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H)	N(CC[6]O)2(CCHH)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H){2|C<3>,2|C<4>,2|H<1>}	N(CC[6]O)2(CCHH)	119.7190	0.000	1	119.7190	0.000	1	119.6555	0.008	2	119.2957	0.392	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:3:4:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(CNO)(H){1|C<4>,4|C<3>}	N(C[6a]C[6a]2)(CC[6]O)(CH3)	118.5760	0.000	1	118.5760	0.000	1	118.5760	0.000	1	119.2957	0.392	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[3,6]-4:N[5,6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[3,6]N[5,6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[5,6]C[5,6]C[5])(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[3,6]N[5,6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[5,6]C[5,6]C[5])(CNO)(H){1|C<3>,3|C<4>,4|H<1>}	N(CC[6]O)(CC3)(H)	116.9700	0.366	2	116.9700	0.134	2	116.9700	0.134	2	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[3,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[3,6]N[6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[3,6]N[6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	N(CC[6]O)(CC3)(H)	115.2880	0.000	1	115.2880	0.000	1	115.0700	0.095	2	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[3,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[3,6]N[6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6a]C[6])(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[3,6]N[6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6a]C[6])(CNO)(H){1|C<4>,3|C<3>,3|H<1>}	N(CC[6]O)(CC3)(H)	114.8520	0.000	1	114.8520	0.000	1	115.0700	0.095	2	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[5,5,6,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[5,5,6,6]N[6]H)(NCH)(O)	C[6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]C[5,6a])(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[5,5,6,6]N[6]H)(NCH)(O)	C[6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]C[5,6a])(N[6]C[6]C)(CNO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|N<3>}	N(CC[6]O)(CC3)(H)	118.1090	0.000	1	118.1090	0.000	1	118.1090	0.000	1	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(CNO)(H)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(CNO)(H){2|C<3>,2|C<4>}	N(CC[6]O)(CH3)(H)	115.7200	0.000	1	115.7200	0.000	1	116.1375	2.272	10	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6]HH)(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6]HH)(N[6]C[6]C)(CNO)(H){2|C<4>,3|H<1>}	N(CC[6]O)(CC3)(H)	115.3935	1.968	2	115.3935	3.873	2	116.1375	2.272	10	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]CC)(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]CC)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	N(CC[6]O)(CCHH)(H)	114.9490	0.000	1	114.9490	0.000	1	116.1375	2.272	10	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(CCCH)(H)	115.9605	0.373	2	115.9605	0.139	2	116.1375	2.272	10	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(CCHH)(H)	114.9370	0.000	1	114.9370	0.000	1	116.1375	2.272	10	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CNO)(H)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	N(CC[6]O)(CH3)(H)	117.6070	0.000	1	117.6070	0.000	1	116.1375	2.272	10	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6a]C[6]O)(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6a]C[6]O)(N[6]C[6]C)(CNO)(H){1|O<1>,4|C<3>}	N(CC[6]O)(CC3)(H)	119.3120	0.000	1	119.3120	0.000	1	116.1375	2.272	10	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(CNO)(H){1|C<4>,2|H<1>,3|C<3>}	N(CC[6]O)(CCHH)(H)	116.1420	0.000	1	116.1420	0.000	1	116.1375	2.272	10	116.2376	2.006	15	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:4:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:C-4:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(CNO)(H)	N(CC[6]O)(CH3)2	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(CNO)(H){1|C<3>,2|N<3>}	N(CC[6]O)(CH3)2	119.3400	0.000	1	119.3400	0.000	1	119.1880	0.046	2	117.3405	4.618	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:4:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:C-4:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(CNO)(H)	N(CC[6]O)(CH3)2	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(CNO)(H){1|H<1>,4|C<3>}	N(CC[6]O)(CH3)2	119.0360	0.000	1	119.0360	0.000	1	119.1880	0.046	2	117.3405	4.618	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	3:4:4:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:C-4:	C(C[6]C[6]N[6]H)(NCC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	N(CC[6]O)(CHHN)(CH3)	C(C[6]C[6]N[6]H)(NCC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	N(CC[6]O)(CHHN)(CH3)	115.4930	0.393	2	115.4930	0.155	2	115.4930	0.155	2	117.3405	4.618	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(CNO)(H)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	N(CC[6a]HH)(CC[6]O)(H)	117.8580	0.000	1	117.8580	0.000	1	115.0558	1.482	8	114.8976	3.317	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	N(CC[6a]HH)(CC[6]O)(H)	115.2690	0.000	1	115.2690	0.000	1	115.0558	1.482	8	114.8976	3.317	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	N(CC[6a]3)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6a]3)(CC[6]O)(H)	113.9900	0.000	1	113.9900	0.000	1	115.0558	1.482	8	114.8976	3.317	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	N(CC[6a]CH)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6a]CH)(CC[6]O)(H)	114.6658	0.382	5	114.6658	0.146	5	115.0558	1.482	8	114.8976	3.317	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[6]C[6]N[6]H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	N(C[6]C[6,6]C[6]H)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N(C[6]C[6,6]C[6]H)(CC[6]O)(H)	116.2510	1.776	2	116.2510	3.155	2	116.2510	3.155	2	114.8976	3.317	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	4:3:1:	C[6]-4:N-3:S-1:	C[6]-4:N[6]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]N[6]H)(NCH)(S)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNS)(H)	N(CC[6a]2H)(CC[6]S)(H)	C(C[6]C[6]N[6]H)(NCH)(S)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNS)(H){1|H<1>,3|C<3>}	N(CC[6a]2H)(CC[6]S)(H)	110.9260	0.000	1	110.9260	0.000	1	110.9260	0.000	1	114.8976	3.317	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	4:3:4:	C[6]-4:N-3:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-4:C-3:C-4:	C(C[6]C[5,6]C[6]H)(NCC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CNO)(H)	N(CC[5]HH)(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(NCC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CNO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N(CC[5]HH)(CC[6]O)(CH3)	120.3740	0.000	1	120.3740	0.000	1	120.3740	0.000	1	120.3740	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:3:1:	4:4:3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-4:C-4:C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H)	N(CC[6a]CH)2(CC[6]O)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	N(CC[6a]CH)2(CC[6]O)	121.5570	0.044	2	121.5570	0.002	2	121.5570	0.002	2	121.5570	0.002	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:4:3:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(CNO){1|N<3>,4|H<1>}	N(CC[6]O)(H)2	116.8320	0.000	1	116.8320	0.000	1	118.1250	3.344	2	118.1250	3.344	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:4:3:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]N[6]HH)(C[6]C[6]N)(CH3)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]N[6]HH)(C[6]C[6]N)(CH3)(CNO){1|C<3>,1|C<4>,2|H<1>}	N(CC[6]O)(H)2	119.4180	0.000	1	119.4180	0.000	1	118.1250	3.344	2	118.1250	3.344	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:4:3:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6]C)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(CH3)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6]C)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(CH3)(CNO){1|C<4>,1|O<1>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	113.7750	0.000	1	113.7750	0.000	1	113.7750	0.000	1	113.7750	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:4:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6]C)(NCH)(O)	C[6](C[6]O[6]HH)(N[6]C[6]H)(CH3)(CNO)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]N[6]C)(NCH)(O)	C[6](C[6]O[6]HH)(N[6]C[6]H)(CH3)(CNO){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]O)(CC3)(H)	114.5910	0.000	1	114.5910	0.000	1	114.5910	0.000	1	114.5910	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:3:4:3:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CH3)(CNO)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CH3)(CNO){1|C<4>,2|C<3>}	N(CC[6a]HH)(CC[6]O)(H)	115.6540	0.000	1	115.6540	0.000	1	115.6540	0.000	1	115.6540	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6,6]C[6]H)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N(CC[6]O)(H)2	116.1900	0.000	1	116.1900	0.000	1	116.1900	0.000	1	116.2985	0.510	34	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	N(CC[6]O)(H)2	116.2440	0.485	2	116.2440	0.235	2	116.3554	0.485	31	116.2985	0.510	34	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	N(CC[6]O)(H)2	116.9370	0.608	2	116.9370	0.370	2	116.3554	0.485	31	116.2985	0.510	34	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,2|C<3>,2|H<1>}	N(CC[6]O)(H)2	115.5390	0.000	1	116.3206	0.509	27	116.3554	0.485	31	116.2985	0.510	34	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(H)2	117.1465	0.414	2	116.3206	0.509	27	116.3554	0.485	31	116.2985	0.510	34	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<3>,4|H<1>}	N(CC[6]O)(H)2	116.9455	0.248	2	116.3206	0.509	27	116.3554	0.485	31	116.2985	0.510	34	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(CC[6]O)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	N(CC[6]O)(H)2	116.2242	0.691	22	116.3206	0.509	27	116.3554	0.485	31	116.2985	0.510	34	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:1:1:	C[6]-4:N-3:S-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(NHH)(S)	C[6](C[6]C[6]HH)2(CNS)(H)	N(CC[6]S)(H)2	C(C[6]C[6]2H)(NHH)(S)	C[6](C[6]C[6]HH)2(CNS)(H){1|C<4>,4|H<1>}	N(CC[6]S)(H)2	115.4715	0.886	2	115.4715	0.785	2	115.4715	0.785	2	116.2985	0.510	34	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:2:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:N-2:H-1:	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	N(CC[6]O)(NC)(H)	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(NC)(H)	114.5505	1.416	24	114.5505	2.004	24	114.5505	2.004	24	114.5906	1.961	25	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:2:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:O-2:H-1:	C(C[6]C[6]2H)(NHO)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(CC[6]O)(OH)(H)	C(C[6]C[6]2H)(NHO)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(OH)(H)	115.5510	0.000	1	115.5510	0.000	1	115.5510	0.000	1	114.5906	1.961	25	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6]C[6]H)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.6490	2.234	2	114.6490	4.993	2	114.6490	4.993	2	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(CC[6]O)(CNS)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(CNS)(H)	114.6690	0.000	1	114.6690	0.000	1	114.6690	0.000	1	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:N-3:H-1:	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(CC[6]O)(NCH)(H)	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(NCH)(H)	115.8170	0.000	1	115.8170	0.000	1	115.8170	0.000	1	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.2290	1.023	3	115.2290	1.046	3	114.7975	0.903	11	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<2>,1|C<4>,3|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	113.4700	0.000	1	113.8215	0.247	2	114.7975	0.903	11	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,1|N<3>,3|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	114.1730	0.000	1	113.8215	0.247	2	114.7975	0.903	11	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.2920	0.717	2	114.6372	0.903	4	114.7975	0.903	11	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.9090	0.000	1	114.6372	0.903	4	114.7975	0.903	11	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){2|C<4>,3|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.0560	0.000	1	114.6372	0.903	4	114.7975	0.903	11	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,3|C<3>,3|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	115.9850	0.000	1	115.9850	0.000	1	114.7975	0.903	11	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.9080	0.000	1	114.9080	0.000	1	114.7975	0.903	11	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	113.9430	1.556	2	114.0723	1.260	3	114.0723	1.260	3	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.3310	0.000	1	114.0723	1.260	3	114.0723	1.260	3	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[6]-4:N-3:S-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(NC[6a]H)(S)	C[6](C[6]N[5,6]C[6a]O)(C[6]C[6a]C[6]H)(CNS)(H)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]2H)(NC[6a]H)(S)	C[6](C[6]N[5,6]C[6a]O)(C[6]C[6a]C[6]H)(CNS)(H){1|C<4>,6|C<3>}	N(C[6a]C[6a]2)(CC[6]S)(H)	113.0200	0.273	2	113.0200	0.074	2	113.0200	0.074	2	114.5406	1.279	20	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:4:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(CH3)	119.0100	0.758	2	119.0100	0.575	2	119.0100	0.575	2	119.0100	0.575	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(CCCH)(H)	115.5778	0.823	5	115.5778	0.677	5	116.1115	2.196	30	115.9416	2.506	32	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(CCHH)(H)	115.5560	0.000	1	116.4835	0.422	6	116.1115	2.196	30	115.9416	2.506	32	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){2|C<4>,3|H<1>}	N(CC[6]O)(CCHH)(H)	116.6690	0.519	5	116.4835	0.422	6	116.1115	2.196	30	115.9416	2.506	32	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<3>,3|H<1>}	N(CC[6]O)(CCCH)(H)	116.2368	1.190	5	115.7215	1.182	10	116.1115	2.196	30	115.9416	2.506	32	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(CCCH)(H)	115.2062	0.762	5	115.7215	1.182	10	116.1115	2.196	30	115.9416	2.506	32	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(CH3)(H)	114.5910	0.647	3	114.5910	0.419	3	116.1115	2.196	30	115.9416	2.506	32	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(CCCH)(H)	117.5943	2.167	6	117.5943	4.697	6	116.1115	2.196	30	115.9416	2.506	32	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6]HH)(N[6]C[6]CH)(CNO)(H)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6]HH)(N[6]C[6]CH)(CNO)(H){2|C<4>,3|H<1>}	N(CC[6]O)(CC3)(H)	113.3940	0.376	2	113.3940	0.142	2	113.3940	0.142	2	115.9416	2.506	32	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(CC[6]O)(CCHH)(CHO)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(CCHH)(CHO)	120.2040	0.000	1	120.2040	0.000	1	120.2040	0.000	1	120.2040	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:4:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[6]C[6,6]C[6]H)(NCC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(CNO)(H)	N(CC[6]O)(CCHH)2	C(C[6]C[6,6]C[6]H)(NCC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(CNO)(H){1|C<4>,2|C<3>}	N(CC[6]O)(CCHH)2	120.3020	0.000	1	120.3020	0.000	1	120.3020	0.000	1	120.2195	0.014	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:4:4:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H)	N(CC[6]O)(CH3)2	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	N(CC[6]O)(CH3)2	120.1370	0.000	1	120.1370	0.000	1	120.1370	0.000	1	120.2195	0.014	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	N(CC[6a]CH)(CC[6]O)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6a]CH)(CC[6]O)(H)	115.5610	0.042	2	115.5610	0.002	2	115.5785	0.033	6	115.6499	0.483	28	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	N(CC[6a]HH)(CC[6]O)(H)	115.4125	0.175	2	115.4125	0.031	2	115.5785	0.033	6	115.6499	0.483	28	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(CC[5]HH)(CC[6]O)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|O<2>,4|H<1>}	N(CC[5]HH)(CC[6]O)(H)	115.7620	0.100	2	115.7620	0.010	2	115.5785	0.033	6	115.6499	0.483	28	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[6]C[6]2H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	N(C[6]C[6]2H)(CC[6]O)(H)	C(C[6]C[6]2H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(CC[6]O)(H)	115.6693	0.782	22	115.6693	0.611	22	115.6693	0.611	22	115.6499	0.483	28	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	4:3:3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C(C[6]C[6]2H)(NC[6]C)(O)	C[6](C[6]C[6]CH)2(CNO)(H)	N(C[6]C[6]2H)(CC[6]O)(CNO)	C(C[6]C[6]2H)(NC[6]C)(O)	C[6](C[6]C[6]CH)2(CNO)(H){1|C<3>,3|H<1>}	N(C[6]C[6]2H)(CC[6]O)(CNO)	118.9760	0.000	1	118.9760	0.000	1	118.9760	0.000	1	118.9760	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	4:3:4:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-3:C-4:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HN)(C[6]O[6]CH)(CNO)(H)	N(CC[6a]CH)(CC[6]O)(CCHH)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HN)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	N(CC[6a]CH)(CC[6]O)(CCHH)	114.7750	0.000	1	114.7750	0.000	1	114.7750	0.000	1	114.7750	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-4:C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	N(CC[6a]CH)2(CC[6]O)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<3>,3|H<1>}	N(CC[6a]CH)2(CC[6]O)	119.7230	0.000	1	119.7230	0.000	1	119.7230	0.000	1	119.4285	0.173	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2H)(NC[6]2)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(C[6]C[6]2H)2(CC[6]O)	C(C[6]C[6]2H)(NC[6]2)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	N(C[6]C[6]2H)2(CC[6]O)	119.1340	0.000	1	119.1340	0.000	1	119.1340	0.000	1	119.4285	0.173	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:2:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:H-1:H-1:	C(C[6]C[6]2O)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(OC)	N(CC[6]O)(H)2	C(C[6]C[6]2O)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(OC){1|C<4>,4|H<1>}	N(CC[6]O)(H)2	116.0627	0.336	3	116.0627	0.113	3	116.0627	0.113	3	116.0627	0.113	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:2:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:C-4:H-1:	C(C[6]C[6]2O)(NCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(OH)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2O)(NCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(OH){1|C<4>,2|H<1>,2|O<2>}	N(CC[6]O)(CCHH)(H)	116.9513	1.598	4	116.9513	2.554	4	116.9513	2.554	4	116.9513	2.554	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:2:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-2:	C[6]-4:C-3:H-1:	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NC)	N(C[6]C[6]2C)(CC[6]O)(H)	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NC){1|C<4>}	N(C[6]C[6]2C)(CC[6]O)(H)	115.8570	0.000	1	115.8570	0.000	1	115.8570	0.000	1	115.8570	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6,6a]HH)2(CNO)2	N(CC[6]O)(H)2	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6,6a]HH)2(CNO)2{3|C<3>}	N(CC[6]O)(H)2	117.2710	1.187	2	117.2710	1.408	2	117.2710	1.408	2	117.1213	0.771	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:H-1:H-1:	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(NCH)	N(CC[6]O)(H)2	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(NCH){1|C<4>,4|H<1>}	N(CC[6]O)(H)2	116.8220	0.000	1	116.8220	0.000	1	116.8220	0.000	1	117.1213	0.771	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CNO)(NCH)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CNO)(NCH){1|C<4>,1|H<1>,2|C<3>}	N(CC[6]O)(CC3)(H)	117.7360	0.000	1	117.7360	0.000	1	116.9417	0.851	11	116.9417	0.851	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<3>,1|C<4>,3|H<1>}	N(CC[6]O)(CC3)(H)	115.7830	0.000	1	116.8293	1.451	4	116.9417	0.851	11	116.9417	0.851	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<4>,4|H<1>}	N(CC[6]O)(CC3)(H)	115.9230	0.000	1	116.8293	1.451	4	116.9417	0.851	11	116.9417	0.851	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|N<3>,4|H<1>}	N(CC[6]O)(CC3)(H)	117.8055	0.729	2	116.8293	1.451	4	116.9417	0.851	11	116.9417	0.851	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<4>,4|H<1>}	N(CC[6]O)(CCCH)(H)	116.8843	0.832	6	116.8843	0.691	6	116.9417	0.851	11	116.9417	0.851	11	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	3:4:3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:C-3:	C(C[6]C[6]2C)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO)	N(CC[6]O)(CCHH)(CCH)	C(C[6]C[6]2C)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO){1|C<3>,1|C<4>,3|H<1>}	N(CC[6]O)(CCHH)(CCH)	118.8380	0.000	1	118.8380	0.000	1	118.8380	0.000	1	118.8380	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-4:C-3:H-1:	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<4>,4|H<1>}	N(CC[6]HH)(CC[6]O)(H)	117.1933	0.486	3	117.1933	0.236	3	117.1933	0.236	3	116.4371	0.892	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C-3:H-1:	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CNO)(NCH)	N(C[6]C[6]2H)(CC[6]O)(H)	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CNO)(NCH){1|N<3>,3|C<4>,4|H<1>}	N(C[6]C[6]2H)(CC[6]O)(H)	115.9460	0.000	1	115.9460	0.000	1	115.9834	0.757	5	116.4371	0.892	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:3:3:	4:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C-3:H-1:	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NCH)	N(C[6]C[6]2C)(CC[6]O)(H)	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NCH){1|C<4>}	N(C[6]C[6]2C)(CC[6]O)(H)	115.9928	1.004	4	115.9928	1.009	4	115.9834	0.757	5	116.4371	0.892	8	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:1:1:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6,6]C[6]C)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|O<1>,2|H<1>,4|C<4>}	N(CC[6]O)(H)2	119.4310	0.000	1	119.4310	0.000	1	119.4310	0.000	1	117.5362	1.762	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:1:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:N-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO){1|C<4>,4|H<1>}	N(CC[6]O)(H)2	116.9047	0.499	3	116.9047	0.249	3	116.9047	0.249	3	117.5362	1.762	4	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[6]-4:N-3:O-1:	C[3]-4:C[6]-4:C[6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[3]C[6]2)(NC[6a]H)(O)	C[6](C[3]C[3]2H)(C[6]C[6]HH)2(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[3]C[6]2)(NC[6a]H)(O)	C[6](C[3]C[3]2H)(C[6]C[6]HH)2(CNO){1|C<3>,1|C<4>,7|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	116.8130	0.000	1	116.8130	0.000	1	116.8130	0.000	1	116.3486	1.692	5	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:C-3:H-1:	C(C[6]C[6,6]C[6]C)(NCH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	N(CC[6]O)(CN[6]S)(H)	C(C[6]C[6,6]C[6]C)(NCH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	N(CC[6]O)(CN[6]S)(H)	117.1500	0.000	1	117.1500	0.000	1	117.1500	0.000	1	116.3486	1.692	5	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6]C[6]C)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	117.6190	0.000	1	117.6190	0.000	1	117.6190	0.000	1	116.3486	1.692	5	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)2(CH3)(CNO)	N(CC[6]O)(CNN)(H)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)2(CH3)(CNO){2|C<3>,3|C<4>}	N(CC[6]O)(CNN)(H)	114.3450	0.000	1	114.3450	0.000	1	114.3450	0.000	1	116.3486	1.692	5	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2C)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CCHH)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2C)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CCHH)(CNO){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.8160	0.000	1	115.8160	0.000	1	115.8160	0.000	1	116.3486	1.692	5	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:3:4:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6a]-3:C-3:C-4:	C(C[6]C[6,6]C[6]C)(NC[6a]C)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(NC[6a]C)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(CH3)	122.8440	0.000	1	122.8440	0.000	1	122.8440	0.000	1	122.8440	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,1|C<4>,3|H<1>}	N(CC[6]O)(CCHH)(H)	116.6165	1.085	2	116.6165	1.178	2	119.1228	3.146	12	119.1228	3.146	12	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CNO){1|C<4>,4|H<1>}	N(CC[6]O)(CCHH)(H)	120.2855	0.238	8	120.2855	0.057	8	119.1228	3.146	12	119.1228	3.146	12	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]HH)2(CH3)(CNO)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]HH)2(CH3)(CNO){1|C<4>,4|H<1>}	N(CC[6]O)(CCCH)(H)	117.4580	0.000	1	117.4580	0.000	1	119.1228	3.146	12	119.1228	3.146	12	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]HH)2(CH3)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]HH)2(CH3)(CNO){2|C<3>,3|C<4>}	N(CC[6]O)(CCHH)(H)	116.4990	0.000	1	116.4990	0.000	1	119.1228	3.146	12	119.1228	3.146	12	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:1:	4:4:4:3:	4:3:1:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-4:C-3:H-1:	C(C[6]C[6,6]C[6]C)(NCH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(NCH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	N(CC[6a]HH)(CC[6]O)(H)	118.0647	0.804	3	118.0647	0.646	3	118.0647	0.646	3	118.0647	0.646	3	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:2:	4:4:3:1:	3:3:1:	C[6]-4:N-3:O-2:	C[6]-4:N[6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6]H)(NC[6a]H)(ONi)	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(ONi)	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	113.0785	0.764	2	113.0785	0.584	2	113.0785	0.584	2	113.0785	0.584	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:2:	4:4:3:1:	4:3:1:	C[6]-4:N-3:O-2:	C[6]-4:N[6]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(C[6]C[6]N[6]H)(NC[5]H)(OMg)	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H)	N(C[5]C[5]2H)(CC[6]O)(H)	C(C[6]C[6]N[6]H)(NC[5]H)(OMg)	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H){1|C<4>,4|H<1>}	N(C[5]C[5]2H)(CC[6]O)(H)	114.0055	0.226	2	114.0055	0.051	2	114.0055	0.051	2	114.0055	0.051	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:3:	3:3:3:1:	3:1:1:	C[6]-4:C-3:N-3:	C[6]-3:C[6]-3:C-3:H-1:	C-3:O-1:O-1:	C(C[6]C[6]2H)(CHN)(NOO)	C[6](C[6]C[6]N)2(CCN)(H)	N(CC[6]C)(O)2	C(C[6]C[6]2H)(CHN)(NOO)	C[6](C[6]C[6]N)2(CCN)(H){1|N<3>,2|H<1>}	N(CC[6]C)(O)2	118.5720	0.000	1	118.5720	0.000	1	118.5720	0.000	1	118.5720	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:3:	4:4:3:1:	4:3:1:	C[6]-4:N-3:C-3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[6]C[6]2H)(NC[6]H)(CCH)	C[6](C[6]C[6,6]HH)2(CCN)(H)	N(C[6]C[6]2H)(CC[6]C)(H)	C(C[6]C[6]2H)(NC[6]H)(CCH)	C[6](C[6]C[6,6]HH)2(CCN)(H){2|H<1>,3|C<4>}	N(C[6]C[6]2H)(CC[6]C)(H)	119.0810	0.464	2	119.0810	0.215	2	119.0810	0.215	2	119.0810	0.215	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:3:	4:4:3:1:	4:3:4:	C[6]-4:N-3:C-3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-4:	C(C[6]C[6]2H)(NC[6]C)(CHN)	C[6](C[6]C[6,6]HH)2(CCN)(H)	N(C[6]C[6]2H)(CC[6]C)(CH3)	C(C[6]C[6]2H)(NC[6]C)(CHN)	C[6](C[6]C[6,6]HH)2(CCN)(H){2|H<1>,3|C<4>}	N(C[6]C[6]2H)(CC[6]C)(CH3)	121.7375	0.496	2	121.7375	0.246	2	121.7375	0.246	2	121.7375	0.246	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:3:3:	4:4:4:3:	3:1:1:	C[6]-4:N-3:N-3:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6]C)(NHH)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6,6]C[6]C)(NHH)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNN){1|C<3>,3|C<4>,4|H<1>}	N(CC[6]N)(H)2	120.3380	0.706	2	120.3380	0.498	2	120.3380	0.498	2	120.3380	0.498	2	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP2_SP3	C	C[6]	N	4:4:3:	4:4:3:1:	3:1:1:	C[6]-4:C-4:N-3:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:O-1:	C(C[6]C[5,6]C[6]H)(CH3)(NHO)	C[6](C[5,6]C[5]O[5]O[6])(C[6]C[6]HH)(CCN)(H)	N(CC[6]C)(H)(O)	C(C[6]C[5,6]C[6]H)(CH3)(NHO)	C[6](C[5,6]C[5]O[5]O[6])(C[6]C[6]HH)(CCN)(H){2|H<1>,5|C<4>}	N(CC[6]C)(H)(O)	111.6240	0.000	1	111.6240	0.000	1	111.6240	0.000	1	111.6240	0.000	1	116.1331	4.269	328	116.2066	4.277	379
930	466	956	0:SP2_SP3_SP3	C	C[6,6]	N	4:3:1:	4:4:3:1:	3:3:4:	C[6,6]-4:N-3:O-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CNO)(H)	N(C[6a]C[6a]2)(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CNO)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N(C[6a]C[6a]2)(CC[6,6]O)(CH3)	119.9890	0.000	1	119.9890	0.000	1	119.9890	0.000	1	119.9890	0.000	1	119.9890	0.000	1	118.3790	2.140	3
930	466	956	0:SP2_SP3_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:2:1:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:N-2:H-1:	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	N(CC[6]O)(NC)(H)	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	N(CC[6]O)(NC)(H)	117.1310	0.000	1	117.1310	0.000	1	117.1310	0.000	1	117.1310	0.000	1	117.5740	0.392	2	118.3790	2.140	3
930	466	956	0:SP2_SP3_SP3	C	C[6]	N	4:3:1:	4:4:3:1:	3:3:4:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[6]O)(CCHH)	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(CCHH)	118.0170	0.000	1	118.0170	0.000	1	118.0170	0.000	1	118.0170	0.000	1	117.5740	0.392	2	118.3790	2.140	3
930	466	977	0:SP2_SP-NON_SP3	C	C[6]	S	3:4:1:	4:4:3:4:	3:	C[6a]-3:C[6]-4:S-1:	C[6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(S)	C[6](C[6]C[6]HH)2(CC[6a]S)(CH3)	S(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(S)	C[6](C[6]C[6]HH)2(CC[6a]S)(CH3){1|C<4>,4|H<1>}	S(CC[6a]C[6])	121.8850	0.000	1	121.8850	0.000	1	121.8850	0.000	1	121.8850	0.000	1	122.1378	1.665	10	122.1378	1.665	10
930	466	977	0:SP2_SP-NON_SP3	C	C[6]	S	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:S-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(S)	C[6](C[6]C[6]O)2(CNS)(H)	S(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(S)	C[6](C[6]C[6]O)2(CNS)(H){1|C<4>,4|H<1>}	S(CC[6]N)	123.4140	0.000	1	123.4140	0.000	1	123.4140	0.000	1	123.4140	0.000	1	122.1378	1.665	10	122.1378	1.665	10
930	466	977	0:SP2_SP-NON_SP3	C	C[6]	S	4:3:1:	3:3:4:3:	3:	C[6]-4:N-3:S-1:	C[6]-3:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]N[6]C)(NC[6a]H)(S)	C[6](C[6]N[6]O)(N[6]C[6]C)(CH3)(CNS)	S(CC[6]N)	C(C[6]C[6]N[6]C)(NC[6a]H)(S)	C[6](C[6]N[6]O)(N[6]C[6]C)(CH3)(CNS){1|C<4>,3|H<1>}	S(CC[6]N)	123.3520	0.000	1	123.3520	0.000	1	123.3520	0.000	1	123.3520	0.000	1	122.1378	1.665	10	122.1378	1.665	10
930	466	977	0:SP2_SP-NON_SP3	C	C[6]	S	4:3:1:	3:4:3:3:	3:	C[6]-4:N-3:S-1:	C[6]-3:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(NC[6a]H)(S)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CNS)(NCN)	S(CC[6]N)	C(C[6]C[6]2N)(NC[6a]H)(S)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CNS)(NCN){2|C<3>,2|H<1>}	S(CC[6]N)	120.8230	0.000	1	120.8230	0.000	1	120.8230	0.000	1	120.8230	0.000	1	122.1378	1.665	10	122.1378	1.665	10
930	466	977	0:SP2_SP-NON_SP3	C	C[6]	S	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:S-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(S)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNS)(H)	S(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(S)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNS)(H){1|H<1>,3|C<3>}	S(CC[6]N)	123.8900	0.000	1	123.8900	0.000	1	123.8900	0.000	1	123.8900	0.000	1	122.1378	1.665	10	122.1378	1.665	10
930	466	977	0:SP2_SP-NON_SP3	C	C[6]	S	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:S-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(S)	C[6](C[6]N[5,6]C[6a]O)(C[6]C[6a]C[6]H)(CNS)(H)	S(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(S)	C[6](C[6]N[5,6]C[6a]O)(C[6]C[6a]C[6]H)(CNS)(H){1|C<4>,6|C<3>}	S(CC[6]N)	122.0170	0.171	2	122.0170	0.029	2	122.1038	0.189	4	121.6028	1.397	5	122.1378	1.665	10	122.1378	1.665	10
930	466	977	0:SP2_SP-NON_SP3	C	C[6]	S	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:S-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHH)(S)	C[6](C[6]C[6]HH)2(CNS)(H)	S(CC[6]N)	C(C[6]C[6]2H)(NHH)(S)	C[6](C[6]C[6]HH)2(CNS)(H){1|C<4>,4|H<1>}	S(CC[6]N)	122.1905	0.713	2	122.1905	0.509	2	122.1038	0.189	4	121.6028	1.397	5	122.1378	1.665	10	122.1378	1.665	10
930	466	977	0:SP2_SP-NON_SP3	C	C[6]	S	4:3:1:	4:4:3:1:	3:	C[6]-4:N[6]-3:S-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(N[6]C[6]2)(S)	C[6](C[6]C[6]HH)2(CN[6]S)(H)	S(CC[6]N[6])	C(C[6]C[6]2H)(N[6]C[6]2)(S)	C[6](C[6]C[6]HH)2(CN[6]S)(H){1|C<4>,4|H<1>}	S(CC[6]N[6])	119.5990	0.000	1	119.5990	0.000	1	119.5990	0.000	1	121.6028	1.397	5	122.1378	1.665	10	122.1378	1.665	10
930	466	983	0:SP2_SP1_SP3	C	C[6,6]	C	4:2:1:	4:4:3:1:	3:1:	C[6,6]-4:C-2:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C(CC[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,5|H<1>}	C(CC[6,6]H)(H)	130.1380	0.000	1	130.1380	0.000	1	130.1380	0.000	1	130.1380	0.000	1	127.5025	13.892	2	122.6558	16.234	12
930	466	983	0:SP2_SP1_SP3	C	C[6,6]	C	4:2:1:	4:4:4:3:	3:3:	C[6,6]-4:C-2:H-1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C[6]-3:C-3:	C(C[6,6]C[3x6]C[6,6]C)(CC[6])(H)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]HH)(CH3)(CCH)	C(C[6]C[6]2)(CC[6,6]H)	C(C[6,6]C[3x6]C[6,6]C)(CC[6])(H)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]HH)(CH3)(CCH){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2)(CC[6,6]H)	124.8670	0.000	1	124.8670	0.000	1	124.8670	0.000	1	124.8670	0.000	1	127.5025	13.892	2	122.6558	16.234	12
930	466	983	0:SP2_SP1_SP3	C	C[6]	C	4:2:1:	4:2:3:1:	3:3:	C[6]-4:C-2:H-1:	C[5,6]-4:O[6]-2:C-3:H-1:	C-3:C-3:	C(C[6]C[5,6]O[6]H)(CC)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[5,6])(CCH)(H)	C(CC[6]H)(CClH)	C(C[6]C[5,6]O[6]H)(CC)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[5,6])(CCH)(H){2|C<4>,2|H<1>,2|O<2>}	C(CC[6]H)(CClH)	124.6730	0.000	1	124.6730	0.000	1	124.6730	0.000	1	124.6730	0.000	1	121.6865	12.034	10	122.6558	16.234	12
930	466	983	0:SP2_SP1_SP3	C	C[6]	C	4:2:1:	4:4:3:1:	3:3:	C[6]-4:C-2:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-3:	C(C[6]C[6]2H)(CC)(H)	C[6](C[6]C[6]HH)2(CCH)(H)	C(CC[6]H)(CCH)	C(C[6]C[6]2H)(CC)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C(CC[6]H)(CCH)	125.2335	0.791	2	125.2335	0.626	2	125.2335	0.626	2	125.2335	0.626	2	121.6865	12.034	10	122.6558	16.234	12
930	466	983	0:SP2_SP1_SP3	C	C[6]	C	4:2:2:	3:4:3:1:	3:1:	C[6]-4:C-2:C-2:	C[6,6a]-3:N[6]-4:C-3:H-1:	C-3:N-1:	C(C[6]C[6,6a]N[6]H)(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]CC)(CCC)(H)	C(CC[6]C)(N)	C(C[6]C[6,6a]N[6]H)(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]CC)(CCC)(H){1|H<1>,4|C<3>}	C(CC[6]C)(N)	120.9035	0.994	4	120.9035	0.988	4	120.9035	0.988	4	120.9035	0.988	4	121.6865	12.034	10	122.6558	16.234	12
930	466	983	0:SP2_SP1_SP3	C	C[6]	C	4:3:2:	2:2:4:3:	3:1:	C[6]-4:C-3:C-2:	O[6]-2:O[6]-2:C-4:C-3:	C-3:O-1:	C(C[6]O[6]2C)(CCO)(CO)	C[6](O[6]C[6])2(CC3)(CCC)	C(CC[6]C)(O)	C(C[6]O[6]2C)(CCO)(CO)	C[6](O[6]C[6])2(CC3)(CCC){1|C<3>,1|C<4>,1|O<1>}	C(CC[6]C)(O)	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	121.6865	12.034	10	122.6558	16.234	12
930	466	983	0:SP2_SP1_SP3	C	C[6]	C	4:4:2:	4:4:3:1:	3:3:	C[6]-4:C-4:C-2:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-3:	C(C[6]C[6]2H)(CCCO)(CC)	C[6](C[6]C[6]HH)2(CCC)(H)	C(CC[6]C)(CCC)	C(C[6]C[6]2H)(CCCO)(CC)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C(CC[6]C)(CCC)	122.3860	0.000	1	122.3860	0.000	1	122.3165	0.010	2	122.3165	0.010	2	121.6865	12.034	10	122.6558	16.234	12
930	466	983	0:SP2_SP1_SP3	C	C[6]	C	4:4:2:	4:4:3:1:	3:3:	C[6]-4:C-4:C-2:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-3:	C(C[6]C[6]2H)(CH3)(CC)	C[6](C[6]C[6]HH)2(CCC)(H)	C(CC[6a]C)(CC[6]C)	C(C[6]C[6]2H)(CH3)(CC)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C(CC[6a]C)(CC[6]C)	122.2470	0.000	1	122.2470	0.000	1	122.3165	0.010	2	122.3165	0.010	2	121.6865	12.034	10	122.6558	16.234	12
930	466	992	0:SP2_SP3_SP3	C	C[6]	P	4:3:4:	3:3:3:1:	3:2:2:1:	C[6]-4:C[6]-3:P-4:	C[6,6a]-3:C[6]-3:C-3:H-1:	C-3:O-2:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(PO3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CC[6]P)(H)	P(CC[6]2)(OC[6a])2(O)	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(PO3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CC[6]P)(H){1|H<1>,1|N<3>,2|C<3>}	P(CC[6]2)(OC[6a])2(O)	117.3630	0.000	1	117.3630	0.000	1	117.3630	0.000	1	117.3630	0.000	1	119.4747	30.390	3	119.4747	30.390	3
930	466	992	0:SP2_SP3_SP3	C	C[6]	P	4:4:2:	3:3:3:1:	3:2:2:1:	C[6]-4:P-4:N-2:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:O-2:O-2:O-1:	C(C[6]C[6,6a]N[6]H)(PO3)(NN)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNP)(H)	P(CC[6]N)(OC)2(O)	C(C[6]C[6,6a]N[6]H)(PO3)(NN)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNP)(H){2|H<1>,3|C<3>}	P(CC[6]N)(OC)2(O)	125.7310	0.000	1	125.7310	0.000	1	125.7310	0.000	1	125.7310	0.000	1	119.4747	30.390	3	119.4747	30.390	3
930	466	992	0:SP2_SP3_SP3	C	C[6]	P	4:4:3:	4:4:3:2:	3:3:3:1:	C[6]-4:P-4:C-3:	C[6]-4:C[6]-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:O-1:	C(C[6]C[6]2O)(PC[6a]2O)(CC[6a]H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCP)(OH)	P(C[6a]C[6a]2)2(CC[6]C)(O)	C(C[6]C[6]2O)(PC[6a]2O)(CC[6a]H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCP)(OH){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(CC[6]C)(O)	115.3300	0.000	1	115.3300	0.000	1	115.3300	0.000	1	115.3300	0.000	1	119.4747	30.390	3	119.4747	30.390	3
930	474	474	0:SP2_SP3_SP3	C	C[5,6]	C[5,6]	4:4:1:	4:4:3:2:	4:4:3:1:	C[5,6]-4:C[5,6]-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]C[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]C[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(OH){3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[5,6]O)(H){1|C<3>,4|H<1>}	118.6735	0.370	2	118.6735	0.137	2	118.7105	0.480	6	118.7105	0.480	6	118.7105	0.480	6	119.9825	3.510	10
930	474	474	0:SP2_SP3_SP3	C	C[5,6]	C[5,6]	4:4:1:	4:4:3:2:	4:4:3:1:	C[5,6]-4:C[5,6]-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]C[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]C[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(OH){3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(H){1|C<3>,4|H<1>}	118.7290	0.868	4	118.7290	0.753	4	118.7105	0.480	6	118.7105	0.480	6	118.7105	0.480	6	119.9825	3.510	10
930	474	474	0:SP2_SP3_SP3	C	C[5]	C[5]	4:4:1:	3:3:3:4:	3:3:3:4:	C[5]-4:C[5]-4:O-1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5,6a]-3:C[5]-3:C-3:C-4:	C(C[5]C[5,6a]C[5]C)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	120.9730	0.000	1	120.9730	0.000	1	120.9730	0.000	1	120.9730	0.000	1	121.8905	1.639	4	119.9825	3.510	10
930	474	474	0:SP2_SP3_SP3	C	C[5]	C[5]	4:4:1:	3:4:3:3:	3:4:3:3:	C[5]-4:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C(C[5]C[6a]C[5]2)2(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CC[5]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CC[5]O)	C(C[5]C[6a]C[5]2)2(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CC[5]O){1|C<4>,2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CC[5]O){1|C<4>,2|C<3>,4|H<1>}	122.9570	0.569	2	122.9570	0.323	2	122.9570	0.323	2	122.9570	0.323	2	121.8905	1.639	4	119.9825	3.510	10
930	474	474	0:SP2_SP3_SP3	C	C[5]	C[5]	4:4:1:	4:2:3:4:	4:2:3:4:	C[5]-4:C[5]-4:O-1:	C[5]-4:O[5]-2:C-3:C-4:	C[5]-4:O[5]-2:C-3:C-4:	C(C[5]C[5]O[5]C)2(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)2(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH){3|C<3>}	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH){3|C<3>}	120.6750	0.000	1	120.6750	0.000	1	120.6750	0.000	1	120.6750	0.000	1	121.8905	1.639	4	119.9825	3.510	10
930	474	486	0:SP2_SP3_SP3	C	C[5]	C[3]	4:4:1:	3:3:3:2:	4:4:3:1:	C[5]-4:C[3]-4:O-1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[3]-4:C[3]-4:C-3:H-1:	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH)	C[3](C[3]C[3]HH)2(CC[5]O)(H)	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH){1|H<1>,1|O<1>,2|C<3>}	C[3](C[3]C[3]HH)2(CC[5]O)(H)	116.9950	0.197	2	116.9950	0.039	2	116.9950	0.039	2	116.9950	0.039	2	117.2650	0.238	3	117.2650	0.238	3
930	474	486	0:SP2_SP3_SP3	C	C[5]	C[3]	4:4:1:	4:4:3:4:	4:4:3:1:	C[3]-4:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-4:	C[3]-4:C[3]-4:C-3:H-1:	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO){1|O<2>,3|H<1>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	117.8050	0.000	1	117.8050	0.000	1	117.8050	0.000	1	117.8050	0.000	1	117.2650	0.238	3	117.2650	0.238	3
930	474	490	0:SP2_SP3_SP3	C	C[5,5,6]	C	4:4:1:	3:4:3:3:	3:1:1:1:	C[5,5,6]-4:C-4:O-1:	C[5,6,6a]-3:C[3,5,6]-4:N[5,5]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(CCO)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(CCO){2|C<3>,3|H<1>}	C(CC[5,5,6]O)(H)3	118.2490	0.000	1	118.2490	0.000	1	118.2490	0.000	1	118.2490	0.000	1	118.0325	0.709	14	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5,6]	C	4:4:1:	4:2:3:3:	3:1:1:1:	C[5,5,6]-4:C-4:O-1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6,6]N[5]H)(O[5,5]C[5,5,3x6])(C[5,6]N[5,6,6]O)(CCO)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6,6]N[5]H)(O[5,5]C[5,5,3x6])(C[5,6]N[5,6,6]O)(CCO){1|S<4>,2|C<3>,3|C<4>}	C(CC[5,5,6]O)(H)3	118.4940	0.000	1	118.4940	0.000	1	118.4940	0.000	1	118.4940	0.000	1	118.0325	0.709	14	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5,6]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[5,5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]HO)(O[5,6]C[5,6])(CCO)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]HO)(O[5,6]C[5,6])(CCO){1|C<3>,1|C<4>,6|H<1>}	C(CC[5,5,6]O)(H)3	118.3540	0.308	2	118.3540	0.095	2	118.5448	0.102	6	118.5448	0.102	6	118.0325	0.709	14	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5,6]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[5,5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){3|C<4>}	C(CC[5,5,6]O)(H)3	118.6402	0.320	4	118.6402	0.102	4	118.5448	0.102	6	118.5448	0.102	6	118.0325	0.709	14	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5,6]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[5,5,6]-4:C-4:O-1:	C[5,6]-4:C[5,5]-4:C[5,6]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(O)	C[5,5,6](C[5,6]C[5,6,6]C[6a]H)(C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6]N)(CCO)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(O)	C[5,5,6](C[5,6]C[5,6,6]C[6a]H)(C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6]N)(CCO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C(CC[5,5,6]O)(H)3	117.6760	0.000	1	117.6760	0.000	1	117.6760	0.000	1	117.6760	0.000	1	118.0325	0.709	14	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5,6]	C	4:4:1:	4:4:4:3:	3:1:1:1:	C[5,5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,6]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]2C[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6]N[5,6]H)2(C[5,6]C[5,5,6]C[6a]H)(CCO)	C(CC[5,5,6]O)(H)3	C(C[5,5,6]C[5,5,6]2C[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6]N[5,6]H)2(C[5,6]C[5,5,6]C[6a]H)(CCO){2|C<3>,3|H<1>,5|C<4>}	C(CC[5,5,6]O)(H)3	118.0003	0.410	3	118.0003	0.168	3	118.0003	0.168	3	118.0003	0.168	3	118.0325	0.709	14	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5,6]	C	4:4:2:	3:4:2:3:	3:1:1:1:	C[5,5,6]-4:C-4:C-2:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CH3)(CC)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(CCC)	C(CC[5,5,6]C)(H)3	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CH3)(CC)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(CCC){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(CC[5,5,6]C)(H)3	115.6880	0.000	1	115.6880	0.000	1	115.6880	0.000	1	115.6880	0.000	1	118.0325	0.709	14	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5,6]	C	4:4:3:	4:4:3:3:	3:4:1:1:	C[5,5,6]-4:C-4:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C-3:C-4:H-1:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CHH)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(CCC)	C(CC[5,5,6]C)(CCHH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CHH)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(CCC){4|H<1>}	C(CC[5,5,6]C)(CCHH)(H)2	117.0780	0.000	1	117.0780	0.000	1	117.0780	0.000	1	117.0780	0.000	1	118.0325	0.709	14	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[5,5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(O[5]C[5])(CCO)	C(CC[5,5]O)(H)3	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(O[5]C[5])(CCO){1|C<3>,1|S<4>,3|H<1>}	C(CC[5,5]O)(H)3	119.7700	0.000	1	119.7700	0.000	1	118.5450	1.191	3	118.5450	1.191	3	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[5,5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(O[5]C[5,6])(CCO)	C(CC[5,5]O)(H)3	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(O[5]C[5,6])(CCO){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	C(CC[5,5]O)(H)3	117.6770	0.000	1	117.6770	0.000	1	118.5450	1.191	3	118.5450	1.191	3	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[5,5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]HH)(O[5]C[5,6])(CCO)	C(CC[5,5]O)(H)3	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]HH)(O[5]C[5,6])(CCO){1|C<3>,1|C<4>,4|H<1>}	C(CC[5,5]O)(H)3	118.1880	0.000	1	118.1880	0.000	1	118.5450	1.191	3	118.5450	1.191	3	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:1:	4:4:2:3:	3:2:1:1:	C[5,5]-4:C-4:O-1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-3:	C-3:O-2:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO)	C(CC[5,5]O)(OC)(H)2	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO){1|O<2>,3|C<4>,5|H<1>}	C(CC[5,5]O)(OC)(H)2	115.6190	0.000	1	115.5012	0.601	4	116.1018	2.254	5	116.1018	2.254	5	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:1:	4:4:2:3:	3:2:1:1:	C[5,5]-4:C-4:O-1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-3:	C-3:O-2:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO)	C(CC[5,5]O)(OC)(H)2	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO){3|C<4>,6|H<1>}	C(CC[5,5]O)(OC)(H)2	115.7600	1.119	2	115.5012	0.601	4	116.1018	2.254	5	116.1018	2.254	5	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:1:	4:4:2:3:	3:2:1:1:	C[5,5]-4:C-4:O-1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-3:	C-3:O-2:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO)	C(CC[5,5]O)(OC)(H)2	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO){4|C<4>,5|H<1>}	C(CC[5,5]O)(OC)(H)2	114.8660	0.000	1	115.5012	0.601	4	116.1018	2.254	5	116.1018	2.254	5	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:1:	4:4:2:3:	3:2:1:1:	C[5,5]-4:C-4:O-1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-3:	C-3:O-2:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO)	C(CC[5,5]O)(OH)(H)2	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO){4|C<4>,5|H<1>}	C(CC[5,5]O)(OH)(H)2	118.5040	0.000	1	118.5040	0.000	1	116.1018	2.254	5	116.1018	2.254	5	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[5,5]-4:C-4:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5]C[5,5,6]2C[6a])(CH3)(O)	C[5,5](C[5,5,6]C[3,5,6]C[5,6]H)2(C[6a]C[6a]2)(CCO)	C(CC[5,5]O)(H)3	C(C[5,5]C[5,5,6]2C[6a])(CH3)(O)	C[5,5](C[5,5,6]C[3,5,6]C[5,6]H)2(C[6a]C[6a]2)(CCO){1|C<4>,2|C<3>,8|H<1>}	C(CC[5,5]O)(H)3	117.1590	0.000	1	117.1590	0.000	1	117.1590	0.000	1	117.1590	0.000	1	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:1:	4:4:3:3:	3:4:4:1:	C[5,5]-4:C-4:O-1:	C[3x5,6]-4:C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:H-1:	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	C[5,5](C[3x5,6]C[5,5,6]O[5,6]C[5])(C[5]C[5,6]HO)(C[5]C[5]H)(CCO)	C(CC[5,5]O)(CCHH)(CH3)(H)	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	C[5,5](C[3x5,6]C[5,5,6]O[5,6]C[5])(C[5]C[5,6]HO)(C[5]C[5]H)(CCO){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C(CC[5,5]O)(CCHH)(CH3)(H)	121.7175	0.107	2	121.7175	0.011	2	121.7175	0.011	2	120.7823	2.629	3	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:1:	4:4:3:3:	3:4:4:1:	C[5,5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:H-1:	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]C[5]H)(CCO)	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]C[5]H)(CCO){1|H<1>,1|O<1>,2|C<4>}	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	118.9120	0.000	1	118.9120	0.000	1	118.9120	0.000	1	120.7823	2.629	3	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,5]	C	4:4:3:	4:4:3:3:	3:1:1:1:	C[5,5]-4:C-4:C-3:	C[5,5,6]-4:C[5,5,6]-4:N[5a]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5,5]C[5,5,6]2N[5a])(CH3)(CHH)	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(N[5a]C[5a]N[5a])(CCC)	C(CC[5,5]C)(H)3	C(C[5,5]C[5,5,6]2N[5a])(CH3)(CHH)	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(N[5a]C[5a]N[5a])(CCC){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(CC[5,5]C)(H)3	117.4670	0.000	1	117.4670	0.000	1	117.4670	0.000	1	117.4670	0.000	1	117.9321	4.977	13	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6,6]	C	4:4:1:	4:3:4:3:	3:4:3:1:	C[5,6,6]-4:C-4:O-1:	C[5,5,3x6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:C-4:C-3:H-1:	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	C[5,6,6](C[5,5,3x6]C[5,3x6]O[5,5]O[6])(C[5,6]C[5,5,6]O)(C[6]C[6]CC)(CCO)	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	C[5,6,6](C[5,5,3x6]C[5,3x6]O[5,5]O[6])(C[5,6]C[5,5,6]O)(C[6]C[6]CC)(CCO){1|C<3>,1|H<1>,5|C<4>}	C(CC[5,6,6]O)(CH3)(CCH)(H)	120.8790	0.000	1	120.8790	0.000	1	120.8790	0.000	1	120.8790	0.000	1	118.2115	14.231	2	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6,6]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[5,6,6]-4:C-4:O-1:	C[5,6,6]-4:C[6,6]-4:O[5,6]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6,6]C[5,6,6]C[6,6]O[5,6])(CH3)(O)	C[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6]C[6,6]HH)(O[5,6]N[5,6])(CCO)	C(CC[5,6,6]O)(H)3	C(C[5,6,6]C[5,6,6]C[6,6]O[5,6])(CH3)(O)	C[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6]C[6,6]HH)(O[5,6]N[5,6])(CCO){1|C<3>,3|H<1>,4|C<4>}	C(CC[5,6,6]O)(H)3	115.5440	0.000	1	115.5440	0.000	1	115.5440	0.000	1	115.5440	0.000	1	118.2115	14.231	2	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	3:4:4:3:	3:4:4:1:	C[5,6]-4:C-4:O-1:	N[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:C-4:C-4:H-1:	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HO)(CCO)	C(CC[5,6]O)(CH3)2(H)	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HO)(CCO){1|C<4>,8|H<1>}	C(CC[5,6]O)(CH3)2(H)	120.5840	0.000	1	120.5840	0.000	1	120.5840	0.000	1	120.5840	0.000	1	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:2:4:3:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[6,6]-4:O[5,6]-2:C[5]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	C[5,6](C[6,6]C[6,6]C[6]H)(O[5,6]N[5,5,6])(C[5]C[5,5]HH)(CCO)	C(CC[5,6]O)(H)3	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	C[5,6](C[6,6]C[6,6]C[6]H)(O[5,6]N[5,5,6])(C[5]C[5,5]HH)(CCO){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(CC[5,6]O)(H)3	116.2970	0.000	1	116.8095	0.525	2	116.8095	0.525	2	116.8095	0.525	2	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:2:4:3:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[6,6]-4:O[5,6]-2:C[5]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	C[5,6](C[6,6]C[6,6]C[6]H)(O[5,6]N[5,5,6])(C[5]C[5,5]HH)(CCO)	C(CC[5,6]O)(H)3	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	C[5,6](C[6,6]C[6,6]C[6]H)(O[5,6]N[5,5,6])(C[5]C[5,5]HH)(CCO){2|C<3>,2|C<4>,3|H<1>}	C(CC[5,6]O)(H)3	117.3220	0.000	1	116.8095	0.525	2	116.8095	0.525	2	116.8095	0.525	2	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:3:4:3:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[5]-3:C[6]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)(C[6]C[6]CH)(CCO)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)(C[6]C[6]CH)(CCO){1|C<4>,2|H<1>,3|C<3>}	C(CC[5,6]O)(H)3	117.7340	0.000	1	117.7340	0.000	1	117.7340	0.000	1	117.7340	0.000	1	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[6]N[6]HH)(O[5]C[5,6])(CCO)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[6]N[6]HH)(O[5]C[5,6])(CCO){1|C<3>,1|S<4>,2|C<4>,4|H<1>}	C(CC[5,6]O)(H)3	117.7925	0.759	2	117.7925	0.576	2	117.9403	0.353	3	117.9403	0.353	3	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]HH)(O[5]C[5,6])(CCO)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]HH)(O[5]C[5,6])(CCO){1|C<3>,2|C<4>,4|H<1>}	C(CC[5,6]O)(H)3	118.2360	0.000	1	118.2360	0.000	1	117.9403	0.353	3	117.9403	0.353	3	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]2H)(CH3)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CCO)(H)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]2H)(CH3)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CCO)(H){1|Co<7>,1|B<6>,1|C<3>,1|C<6>,3|H<1>}	C(CC[5,6]O)(H)3	115.9005	0.132	2	115.9005	0.017	2	115.9005	0.017	2	117.9521	5.470	9	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CCO)(H)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CCO)(H){3|C<3>,4|H<1>}	C(CC[5,6]O)(H)3	116.0840	0.000	1	116.0840	0.000	1	118.5383	5.487	7	117.9521	5.470	9	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HO)(CCO)(H)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HO)(CCO)(H){1|C<4>,2|C<3>}	C(CC[5,6]O)(H)3	116.9020	0.000	1	116.9020	0.000	1	118.5383	5.487	7	117.9521	5.470	9	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]CH)(CCO)(H)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]CH)(CCO)(H){1|C<3>,1|N<3>,1|O<1>}	C(CC[5,6]O)(H)3	117.9963	1.165	3	117.9963	1.358	3	118.5383	5.487	7	117.9521	5.470	9	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]HH)(CCO)(H)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]HH)(CCO)(H){1|C<3>,1|O<1>,2|H<1>}	C(CC[5,6]O)(H)3	122.8600	0.000	1	122.8600	0.000	1	118.5383	5.487	7	117.9521	5.470	9	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]HH)(CCO)(H)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]HH)(CCO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C(CC[5,6]O)(H)3	119.9330	0.000	1	119.9330	0.000	1	118.5383	5.487	7	117.9521	5.470	9	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	3:2:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:S-2:F-1:F-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CFFS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCO)(H)	C(CC[5,6]O)(SC[6a])(F)2	C(C[5,6]C[5,5,6]C[5,6]H)(CFFS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCO)(H){1|C<3>,4|H<1>}	C(CC[5,6]O)(SC[6a])(F)2	116.8330	0.000	1	116.8330	0.000	1	116.8330	0.000	1	116.8330	0.000	1	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(O)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CCO)(H)	C(CC[5,6]O)(CH3)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(O)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CCO)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	C(CC[5,6]O)(CH3)(H)2	119.1100	0.000	1	119.1100	0.000	1	119.1100	0.000	1	119.1100	0.000	1	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	3:4:2:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:O-2:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C[3]H)(CCO)(H)	C(CC[5,6]O)(CCHH)(OC)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C[3]H)(CCO)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C(CC[5,6]O)(CCHH)(OC)(H)	120.5780	0.000	1	120.5780	0.000	1	120.2905	0.165	2	120.2905	0.165	2	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	3:4:2:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:O-2:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]C[3]H)(CCO)(H)	C(CC[5,6]O)(CCHH)(OC)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]C[3]H)(CCO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(CC[5,6]O)(CCHH)(OC)(H)	120.0030	0.000	1	120.0030	0.000	1	120.2905	0.165	2	120.2905	0.165	2	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	S-4:C-3:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCO)(H)	C(SC[6a]OO)(CC[5,6]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCO)(H){1|C<3>,4|H<1>}	C(SC[6a]OO)(CC[5,6]O)(H)2	118.4080	0.000	1	118.4080	0.000	1	118.3350	2.235	3	118.3350	2.235	3	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	S-4:C-3:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CCO)(H)	C(SC[6a]OO)(CC[5,6]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CCO)(H){3|C<3>,4|H<1>}	C(SC[6a]OO)(CC[5,6]O)(H)2	118.2985	2.112	2	118.2985	4.461	2	118.3350	2.235	3	118.3350	2.235	3	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:2:	3:4:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OH)	C(CC[5,6]O)(CCHH)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OH){3|C<4>,3|H<1>}	C(CC[5,6]O)(CCHH)(H)2	119.2000	0.000	1	119.2000	0.000	1	117.9735	0.755	4	117.9735	0.755	4	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:2:	3:4:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OH)	C(CC[5,6]O)(CC[6]HH)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OH){3|C<4>,3|H<1>}	C(CC[5,6]O)(CC[6]HH)(H)2	117.9290	0.000	1	117.9290	0.000	1	117.9735	0.755	4	117.9735	0.755	4	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:2:	3:4:1:1:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OSi)	C(CC[5,6]O)(CCHN)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OSi){3|C<4>,3|H<1>}	C(CC[5,6]O)(CCHN)(H)2	117.3825	0.244	2	117.3825	0.060	2	117.9735	0.755	4	117.9735	0.755	4	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]H)(CCO)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]H)(CCO){2|C<4>,6|H<1>}	C(CC[5,6]O)(H)3	119.0520	0.000	1	119.0520	0.000	1	119.1910	0.039	2	119.1910	0.039	2	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]O)(CCO)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]O)(CCO){6|C<3>}	C(CC[5,6]O)(H)3	119.3300	0.000	1	119.3300	0.000	1	119.1910	0.039	2	119.1910	0.039	2	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:3:	3:4:1:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCO)	C(CC[5,6]O)(CCHH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCO){1|C<3>,2|C<4>,4|H<1>}	C(CC[5,6]O)(CCHH)(H)2	119.3037	0.357	3	119.3037	0.128	3	119.3037	0.128	3	119.3037	0.128	3	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:3:	3:4:4:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3]C[6]H)(C[5]C[5]O)(CCO)	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3]C[6]H)(C[5]C[5]O)(CCO){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	117.5810	0.000	1	117.5810	0.000	1	119.2075	1.226	8	119.2075	1.226	8	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:3:	3:4:4:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCO)	C(CC[5,6]O)(CCHH)2(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCO){1|C<3>,2|C<4>,4|H<1>}	C(CC[5,6]O)(CCHH)2(H)	120.5520	0.000	1	120.5520	0.000	1	119.2075	1.226	8	119.2075	1.226	8	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:3:	3:4:4:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[3]C[6]H)(C[5]C[5]H)(CCO)	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[3]C[6]H)(C[5]C[5]H)(CCO){2|O<2>,4|C<4>,5|H<1>}	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	119.2545	0.907	6	119.2545	0.823	6	119.2075	1.226	8	119.2075	1.226	8	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:3:3:	4:3:1:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C[5]-4:C-3:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]N[5]O)(CCO)	C(C[5]C[5]2H)(CC[5,6]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]N[5]O)(CCO){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5]2H)(CC[5,6]O)(H)2	119.9155	3.340	2	119.9155	11.153	2	119.9155	11.153	2	119.9155	11.153	2	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:4:3:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]HH)(CCO)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]HH)(CCO){1|O<2>,2|C<4>,6|H<1>}	C(CC[5,6]O)(H)3	121.3880	0.061	2	121.3880	0.004	2	121.3880	0.004	2	120.7883	1.081	3	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:1:	4:4:4:3:	3:1:1:1:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HO)(C[5]C[5]HH)(CCO)	C(CC[5,6]O)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HO)(C[5]C[5]HH)(CCO){2|C<3>,6|H<1>}	C(CC[5,6]O)(H)3	119.5890	0.000	1	119.5890	0.000	1	119.5890	0.000	1	120.7883	1.081	3	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:3:	2:2:4:3:	3:1:1:1:	C[5,6]-4:C-4:C-3:	O[5,6]-2:O[6]-2:C[5]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]O[5,6]C[5]O[6])(CH3)(CHH)	C[5,6](O[5,6]C[5,6])(O[6]C[6,6a])(C[5]N[5]FF)(CCC)	C(CC[5,6]C)(H)3	C(C[5,6]O[5,6]C[5]O[6])(CH3)(CHH)	C[5,6](O[5,6]C[5,6])(O[6]C[6,6a])(C[5]N[5]FF)(CCC){1|H<1>,3|C<3>}	C(CC[5,6]C)(H)3	115.6730	0.000	1	115.6730	0.000	1	115.6730	0.000	1	115.6730	0.000	1	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:3:	3:4:4:3:	3:1:1:1:	C[5,6]-4:C-4:C-3:	C[5,6]-3:C[6,6]-4:C[5]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6,6]C[5])(CH3)(CCH)	C[5,6](C[5,6]C[5]C[6])(C[6,6]C[6]3)(C[5]O[5]HH)(CCC)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]C[6,6]C[5])(CH3)(CCH)	C[5,6](C[5,6]C[5]C[6])(C[6,6]C[6]3)(C[5]O[5]HH)(CCC){2|O<1>,3|C<4>,5|H<1>}	C(CC[5,6]C)(H)3	119.3263	0.261	3	119.3263	0.068	3	119.3263	0.068	3	119.3263	0.068	3	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:3:	4:4:2:3:	3:1:1:1:	C[5,6]-4:C-4:C-3:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(CHH)	C[5,6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HO)(O[5]C[5])(CCC)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(CHH)	C[5,6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HO)(O[5]C[5])(CCC){1|O<1>,2|H<1>,3|C<4>}	C(CC[5,6]C)(H)3	116.1500	0.000	1	116.1500	0.000	1	115.8097	0.120	3	115.8097	0.120	3	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:3:	4:4:2:3:	3:1:1:1:	C[5,6]-4:C-4:C-3:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(CHH)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]HO)(O[5]C[5])(CCC)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(CHH)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]HO)(O[5]C[5])(CCC){1|O<1>,2|H<1>,3|C<4>}	C(CC[5,6]C)(H)3	115.6395	0.257	2	115.6395	0.066	2	115.8097	0.120	3	115.8097	0.120	3	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5,6]-4:C-4:C-3:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]2H)(CH3)(CHH)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCC)(H)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]2H)(CH3)(CHH)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCC)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(CC[5,6]C)(H)3	115.3760	1.210	6	115.3760	1.465	6	115.3760	1.465	6	115.3760	1.465	6	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5,6]	C	4:4:3:	4:4:4:3:	3:1:1:1:	C[5,6]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCC)	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCC){1|C<3>,2|C<4>,6|H<1>}	C(CC[5,6]C)(H)3	118.7280	0.072	2	118.7280	0.005	2	118.7280	0.005	2	118.7280	0.005	2	118.2282	3.719	60	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	3:4:4:	4:4:3:1:	3:1:1:1:	C[6]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]C)(H)	C(CC[5]C[6])(H)3	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]C)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]C[6])(H)3	114.9430	0.000	1	114.9430	0.000	1	115.1187	0.045	3	115.1187	0.045	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	3:4:4:	4:4:3:1:	3:1:1:1:	C[6]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]C)(H)	C(CC[5]C[6])(H)3	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]C)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]C[6])(H)3	115.2065	0.207	2	115.2065	0.043	2	115.1187	0.045	3	115.1187	0.045	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:3:4:	3:3:3:3:	3:1:1:1:	C[5]-4:C-3:C-4:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(CC[6a]H)(CH3)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCC)	C(CC[5]C)(H)3	C(C[5]C[6a]C[5]N[5])(CC[6a]H)(CH3)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCC){2|C<3>,2|C<4>,3|H<1>}	C(CC[5]C)(H)3	114.6320	0.000	1	114.6320	0.000	1	114.6320	0.000	1	114.6320	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:3:4:	4:2:4:3:	3:1:1:1:	C[5]-4:N-3:C-4:	N[5]-4:O[5]-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]N[5]O[5]C)(NC[6a]Cd)(CH3)	C[5](N[5]C[5,6a]CdH)(O[5]C[5,6a])(CH3)(CCN)	C(CC[5]N)(H)3	C(C[5]N[5]O[5]C)(NC[6a]Cd)(CH3)	C[5](N[5]C[5,6a]CdH)(O[5]C[5,6a])(CH3)(CCN){2|C<3>}	C(CC[5]N)(H)3	116.8150	0.000	1	116.8150	0.000	1	116.8150	0.000	1	116.8150	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:3:4:	4:3:3:1:	3:1:1:1:	C[5]-4:C-3:C-4:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CC[6a]H)(CH3)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CC[6a]H)(CH3)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCC)(H){1|S<4>,2|H<1>}	C(CC[5]C)(H)3	120.2200	0.000	1	120.2200	0.000	1	120.2200	0.000	1	120.2200	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:3:4:	4:3:4:3:	3:4:4:4:	C[5]-4:N-3:C-4:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5]2C)(NC[6a]Cr)(CC3)	C[5](C[5]C[5]HH)(C[5]N[5]Cr)(CH3)(CCN)	C(CC[5]N)(CH3)3	C(C[5]C[5]2C)(NC[6a]Cr)(CC3)	C[5](C[5]C[5]HH)(C[5]N[5]Cr)(CH3)(CCN){1|C<3>,2|C<4>}	C(CC[5]N)(CH3)3	118.4870	0.000	1	118.4870	0.000	1	118.4870	0.000	1	118.4870	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:3:4:	4:4:3:1:	3:1:1:1:	C[5]-4:C-3:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]H)(CH3)	C[5](C[5,6]C[5,3x6]C[5,6]H)(C[5]C[5,6,6]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CC[5]H)(CH3)	C[5](C[5,6]C[5,3x6]C[5,6]H)(C[5]C[5,6,6]HH)(CCC)(H){2|H<1>,5|C<4>}	C(CC[5]C)(H)3	116.4280	0.000	1	116.4280	0.000	1	117.1660	1.089	2	117.1660	1.089	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:3:4:	4:4:3:1:	3:1:1:1:	C[5]-4:C-3:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[6a]H)(CH3)	C[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CC[6a]H)(CH3)	C[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]HH)(CCC)(H){2|C<3>,2|C<4>,2|O<1>}	C(CC[5]C)(H)3	117.9040	0.000	1	117.9040	0.000	1	117.1660	1.089	2	117.1660	1.089	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:3:4:	4:4:3:2:	3:4:1:1:	C[5]-4:C-3:C-4:	C[5,5]-4:C[5]-4:C-3:O-2:	C-3:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]O)(CC[6a]H)(CCHH)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCC)(OSi)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,5]C[5]O)(CC[6a]H)(CCHH)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCC)(OSi){1|C<4>,1|N<2>,3|H<1>}	C(CC[5]C)(CCHH)(H)2	117.4690	0.000	1	117.4690	0.000	1	117.4690	0.000	1	117.4690	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:2:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	S[5]-3:S[5]-2:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]S[5]2C)(CH3)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO)	C(CC[5]O)(H)3	C(C[5]S[5]2C)(CH3)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO){4|H<1>}	C(CC[5]O)(H)3	117.9060	0.876	3	117.9060	0.768	3	118.1412	1.425	5	118.1412	1.425	5	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:2:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	S[5]-3:S[5]-2:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]S[5]2C)(CH3)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(COO)	C(CC[5]O)(H)3	C(C[5]S[5]2C)(CH3)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(COO){4|H<1>}	C(CC[5]O)(H)3	118.4940	1.936	2	118.4940	3.748	2	118.1412	1.425	5	118.1412	1.425	5	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:2:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[5]O[5])(O[5]B[5])(CCCH)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[5]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(CC[5]O)(H)3	116.7695	1.535	4	116.7695	2.355	4	116.6026	0.735	13	116.8399	0.879	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:2:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(CC[5]O)(H)3	116.6685	0.041	4	116.6685	0.002	4	116.6026	0.735	13	116.8399	0.879	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:2:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CC[5]CH)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CC[5]CH)(CCO){2|C<4>,2|F<1>}	C(CC[5]O)(H)3	117.4610	0.000	1	117.4610	0.000	1	116.6026	0.735	13	116.8399	0.879	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:2:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]O[5]N)(O[5]B[5])(CCCH)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]O[5]N)(O[5]B[5])(CCCH)(CCO){2|F<1>}	C(CC[5]O)(H)3	116.1552	0.161	4	116.1552	0.026	4	116.6026	0.735	13	116.8399	0.879	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:2:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	N[5,5]-3:O[5]-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]N[5,5]O[5]C)(CH3)(O)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO)	C(CC[5]O)(H)3	C(C[5]N[5,5]O[5]C)(CH3)(O)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]O)(H)3	117.6112	0.843	4	117.6112	0.710	4	117.6112	0.710	4	116.8399	0.879	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]2H)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6a]2H)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(H){2|H<1>,4|C<3>}	C(CC[5]O)(H)3	117.9690	0.000	1	117.9690	0.000	1	117.9690	0.000	1	117.6037	1.685	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-3:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]O)(H)3	117.4210	1.780	2	117.4210	3.170	2	117.4210	3.170	2	117.6037	1.685	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-3:N[5]-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]O)(CH3)(O)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCO)(OH)	C(CC[5]O)(H)3	C(C[5]C[5]N[5]O)(CH3)(O)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCO)(OH){1|C<4>,1|O<1>}	C(CC[5]O)(H)3	118.1340	0.000	1	118.1340	0.000	1	118.1340	0.000	1	118.1340	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:3:2:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCO)(OH)	C(CC[5]O)(CH3)(H)2	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCO)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]O)(CH3)(H)2	119.0330	0.000	1	119.0330	0.000	1	119.0330	0.000	1	119.0330	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:3:2:	3:4:4:4:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]2O)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(OC)	C(CC[5]O)(CH3)3	C(C[5]C[5,6a]2O)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(OC){2|H<1>,4|C<3>}	C(CC[5]O)(CH3)3	121.8630	0.000	1	121.8630	0.000	1	121.8630	0.000	1	121.8630	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCO){1|O<1>,1|O<2>,3|C<3>}	C(CC[5]O)(H)3	116.8390	0.000	1	116.8390	0.000	1	117.1420	0.541	4	117.4322	0.827	5	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO){1|H<1>,3|C<3>}	C(CC[5]O)(H)3	116.7485	0.183	2	116.7485	0.034	2	117.1420	0.541	4	117.4322	0.827	5	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCO){1|C<4>,2|C<3>}	C(CC[5]O)(H)3	118.2320	0.000	1	118.2320	0.000	1	117.1420	0.541	4	117.4322	0.827	5	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5])(C[5]O[5]C)(CH3)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5])(C[5]O[5]C)(CH3)(CCO){1|C<4>,2|C<3>}	C(CC[5]O)(H)3	118.5930	0.000	1	118.5930	0.000	1	118.5930	0.000	1	117.4322	0.827	5	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:4:3:	3:3:4:4:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:C-3:C-4:C-4:	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO)	C(CC[5]O)2(CH3)2	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]O)2(CH3)2	123.2908	1.185	4	123.2908	1.404	4	123.2908	1.404	4	123.2908	1.404	4	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:4:3:	3:4:4:4:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]2C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(CCO)	C(CC[5]O)(CH3)3	C(C[5]C[5,6a]2C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(CCO){2|H<1>,4|C<3>}	C(CC[5]O)(CH3)3	124.5270	0.000	1	124.5270	0.000	1	124.2175	0.192	2	124.2175	0.192	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:3:4:3:	3:4:4:4:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]2C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(CCO)	C(CC[5]O)(CH3)3	C(C[5]C[5,6a]2C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(CCO){2|H<1>,4|C<3>}	C(CC[5]O)(CH3)3	123.9080	0.000	1	123.9080	0.000	1	124.2175	0.192	2	124.2175	0.192	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]SiH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]SiH)(CCO)(H){1|H<1>,3|C<3>}	C(CC[5]O)(H)3	117.6790	0.000	1	117.6790	0.000	1	117.6790	0.000	1	117.6790	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:4:3:2:	4:3:4:1:	C[5]-4:C-4:O-1:	C[5]-3:C[5]-4:C-3:O-2:	C-4:C-3:C-4:H-1:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCO)(OH)	C(CC[6]HO)(CC[5]O)(CH3)(H)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCO)(OH){1|H<1>,2|O<2>,3|C<4>}	C(CC[6]HO)(CC[5]O)(CH3)(H)	117.8700	0.000	1	117.8700	0.000	1	117.8700	0.000	1	117.8700	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:4:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	N[5,6]-3:C[5]-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]N[5,6]C[5]C)(CH3)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO)	C(CC[5]O)(H)3	C(C[5]N[5,6]C[5]C)(CH3)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO){1|C<3>,1|N<2>,4|H<1>}	C(CC[5]O)(H)3	117.4050	0.000	1	117.4050	0.000	1	117.4050	0.000	1	117.4050	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	3:4:3:3:	3:3:1:1:	C[5]-4:C-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C(C[5]C[6a]C[5]2)(CC[6a]HH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]O)(CCO)	C(C[6a]C[6a]2)(CC[5]O)(H)2	C(C[5]C[6a]C[5]2)(CC[6a]HH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]O)(CCO){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]O)(H)2	116.7890	0.000	1	116.7890	0.000	1	116.7890	0.000	1	116.7890	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]O[5]H)(CH3)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CCO)(H){2|C<3>}	C(CC[5]O)(H)3	116.5670	0.000	1	116.5670	0.000	1	116.5670	0.000	1	116.5670	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[5]O)(CCHH)(H)2	118.0900	0.000	1	117.7253	0.966	3	117.7253	0.966	3	117.5081	1.617	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H){2|C<3>,2|C<4>,3|H<1>}	C(CC[5]O)(CCHH)(H)2	118.4740	0.000	1	117.7253	0.966	3	117.7253	0.966	3	117.5081	1.617	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H){3|H<1>,4|C<4>}	C(CC[5]O)(CCHH)(H)2	116.6120	0.000	1	117.7253	0.966	3	117.7253	0.966	3	117.5081	1.617	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(CCO)(H){1|C<3>}	C(CC[5]O)(CCHH)(H)2	116.4650	0.000	1	116.4650	0.000	1	117.3453	2.507	4	117.5081	1.617	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCO)(H){2|C<4>}	C(CC[5]O)(CCHH)(H)2	117.6387	1.801	3	117.6387	3.244	3	117.3453	2.507	4	117.5081	1.617	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:1:	4:3:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H)	C(CC[3]HH)(CC[5]O)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[3]HH)(CC[5]O)(H)2	119.0880	0.000	1	119.0880	0.000	1	119.0880	0.000	1	119.0880	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:2:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:O[5]-2:C-3:O-2:	C-3:O-2:H-1:H-1:	C(C[5]C[5,5]O[5]O)(CHHO)(O)	C[5](C[5,5]C[5,5]C[5]Cl)(O[5]C[5])(CCO)(OC)	C(CC[5]O)(OC)(H)2	C(C[5]C[5,5]O[5]O)(CHHO)(O)	C[5](C[5,5]C[5,5]C[5]Cl)(O[5]C[5])(CCO)(OC){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(CC[5]O)(OC)(H)2	116.7050	0.000	1	116.7050	0.000	1	116.7050	0.000	1	116.7050	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:2:	3:4:4:1:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:O-2:	C-3:C-4:C-4:H-1:	C(C[5]C[5]O[5]O)(CCCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CCO)(OH)	C(CC[5]O)(CH3)2(H)	C(C[5]C[5]O[5]O)(CCCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CCO)(OH){1|C<4>,3|H<1>}	C(CC[5]O)(CH3)2(H)	120.6160	0.000	1	120.6160	0.000	1	120.6160	0.000	1	120.6160	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:O[5]-2:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]C)(CH3)(O)	C[5](C[5,5]C[3x5]C[5]H)(O[5]C[5,5])(CCO)2	C(CC[5]O)(H)3	C(C[5]C[5,5]O[5]C)(CH3)(O)	C[5](C[5,5]C[3x5]C[5]H)(O[5]C[5,5])(CCO)2{1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C(CC[5]O)(H)3	116.9210	0.328	2	116.9210	0.108	2	116.9210	0.108	2	116.9655	0.348	6	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCO)(COO)	C(CC[5]O)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCO)(COO){2|C<3>}	C(CC[5]O)(H)3	118.0560	0.000	1	118.0560	0.000	1	116.9878	0.542	4	116.9655	0.348	6	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCO)(COO)	C(CC[5]O)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCO)(COO){1|C<4>,1|O<1>,2|C<3>}	C(CC[5]O)(H)3	116.4630	0.000	1	116.4630	0.000	1	116.9878	0.542	4	116.9655	0.348	6	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CCO)2	C(CC[5]O)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CCO)2{1|H<1>,3|C<3>}	C(CC[5]O)(H)3	116.7160	0.246	2	116.7160	0.061	2	116.9878	0.542	4	116.9655	0.348	6	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:O[5]-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]C)(CH3)(O)	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CHHN)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5,5]O[5]C)(CH3)(O)	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CHHN)(CCO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(CC[5]O)(H)3	117.7930	0.000	1	117.7930	0.000	1	117.7930	0.000	1	118.5600	1.177	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:2:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(O[5]P[5])(CH3)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(O[5]P[5])(CH3)(CCO){2|C<3>,3|O<2>}	C(CC[5]O)(H)3	119.3270	0.000	1	119.3270	0.000	1	119.3270	0.000	1	118.5600	1.177	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)(H){2|H<1>,3|C<4>}	C(CC[5]O)(H)3	116.6150	0.000	1	116.6150	0.000	1	116.5650	0.005	2	117.3756	2.291	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]C)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]C)(CCO)(H){3|C<3>}	C(CC[5]O)(H)3	116.5150	0.000	1	116.5150	0.000	1	116.5650	0.005	2	117.3756	2.291	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CCO)(H){1|C<2>,4|C<3>}	C(CC[5]O)(H)3	116.2530	0.000	1	116.2530	0.000	1	116.1860	0.009	2	117.3756	2.291	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)(H){2|C<3>,3|H<1>}	C(CC[5]O)(H)3	116.1190	0.000	1	116.1190	0.000	1	116.1860	0.009	2	117.3756	2.291	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCO)(H){2|C<3>}	C(CC[5]O)(H)3	118.6300	0.000	1	118.6300	0.000	1	118.1756	2.743	5	117.3756	2.291	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[5]C[6]H)(N[5]C[5]S)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[5]C[6]H)(N[5]C[5]S)(CCO)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(CC[5]O)(H)3	119.7300	0.000	1	119.7300	0.000	1	118.1756	2.743	5	117.3756	2.291	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H){1|O<1>,2|C<3>,3|H<1>}	C(CC[5]O)(H)3	117.1240	0.000	1	118.3315	2.916	2	118.1756	2.743	5	117.3756	2.291	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H){1|O<2>,2|C<3>,3|H<1>}	C(CC[5]O)(H)3	119.5390	0.000	1	118.3315	2.916	2	118.1756	2.743	5	117.3756	2.291	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCO)(H){2|C<4>}	C(CC[5]O)(H)3	115.8550	0.000	1	115.8550	0.000	1	118.1756	2.743	5	117.3756	2.291	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	S-3:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHS)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCO)(H)	C(SC[6a]O)(CC[5]O)(H)2	C(C[5]C[5]N[5]H)(CHHS)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCO)(H){4|H<1>}	C(SC[6a]O)(CC[5]O)(H)2	114.7030	0.000	1	114.7030	0.000	1	114.7030	0.000	1	114.7030	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(H){2|H<1>}	C(CC[5]O)(CCHH)(H)2	116.0580	0.000	1	116.0580	0.000	1	116.0580	0.000	1	116.8905	1.386	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCO)(H)	C(CC[5]O)(CHHN)(H)2	C(C[5]C[5]N[5]H)(CCHH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCO)(H){1|O<1>}	C(CC[5]O)(CHHN)(H)2	117.7230	0.000	1	117.7230	0.000	1	117.7230	0.000	1	116.8905	1.386	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:4:3:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:C-3:H-1:	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)(H)	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]O)(CH3)(CCH)(H)	119.1550	0.000	1	119.1550	0.000	1	119.1550	0.000	1	119.1550	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:4:4:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]O)(CCO)(H)	C(CC[5]O)(CH3)2(H)	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]O)(CCO)(H){2|C<3>,2|H<1>}	C(CC[5]O)(CH3)2(H)	116.2120	0.000	1	116.2120	0.000	1	117.2805	2.283	2	117.2805	2.283	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	3:4:4:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)(H)	C(CC[5]O)(CH3)2(H)	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)(H){1|O<2>,4|C<3>}	C(CC[5]O)(CH3)2(H)	118.3490	0.000	1	118.3490	0.000	1	117.2805	2.283	2	117.2805	2.283	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]C)(CCO)(H)	C(CC[5]HH)(CC[5]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]C)(CCO)(H){1|O<1>,3|H<1>,4|C<4>}	C(CC[5]HH)(CC[5]O)(H)2	118.4060	0.000	1	118.4060	0.000	1	118.4060	0.000	1	118.4060	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCO)(OC)	C(CC[5]O)(H)3	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCO)(OC){1|C<4>,1|O<2>}	C(CC[5]O)(H)3	116.5337	1.861	4	116.5337	3.465	4	117.6831	4.969	7	117.6831	4.969	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)(OH)	C(CC[5]O)(H)3	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)(OH){1|C<3>,1|O<1>}	C(CC[5]O)(H)3	117.5050	0.000	1	117.5050	0.000	1	117.6831	4.969	7	117.6831	4.969	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(OH)	C(CC[5]O)(H)3	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(OH){1|C<4>,1|H<1>}	C(CC[5]O)(H)3	118.9090	0.000	1	118.9090	0.000	1	117.6831	4.969	7	117.6831	4.969	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]O[5]CO)(C[5]C[5]C)(CCO)(OH)	C(CC[5]O)(H)3	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]O[5]CO)(C[5]C[5]C)(CCO)(OH){1|C<4>}	C(CC[5]O)(H)3	121.2330	0.000	1	121.2330	0.000	1	117.6831	4.969	7	117.6831	4.969	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:N-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2N)(CH3)(O)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]2N)(CH3)(O)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO){1|C<4>}	C(CC[5]O)(H)3	118.4190	0.000	1	118.4190	0.000	1	118.4190	0.000	1	118.6265	0.086	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO)	C(CC[5]O)(H)3	C(C[5]C[5]N[5]C)(CH3)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO){1|H<1>,2|C<3>}	C(CC[5]O)(H)3	118.8340	0.000	1	118.8340	0.000	1	118.8340	0.000	1	118.6265	0.086	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CH3)(O)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]C)(CH3)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5]C)(CH3)(O)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]C)(CH3)(CCO){1|H<1>,4|C<4>}	C(CC[5]O)(H)3	119.1310	0.000	1	119.1310	0.000	1	119.1310	0.000	1	118.3141	0.356	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CCO){4|H<1>}	C(CC[5]O)(H)3	117.6320	0.000	2	117.6320	0.000	2	118.1780	0.272	6	118.3141	0.356	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CCO){4|H<1>}	C(CC[5]O)(H)3	118.3120	0.000	1	118.3120	0.000	1	118.1780	0.272	6	118.3141	0.356	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(CCO){1|C<3>,2|H<1>}	C(CC[5]O)(H)3	118.9800	0.000	1	118.9800	0.000	1	118.1780	0.272	6	118.3141	0.356	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO){2|H<1>}	C(CC[5]O)(H)3	118.0450	0.000	1	118.0450	0.000	1	118.1780	0.272	6	118.3141	0.356	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(CCO){2|H<1>}	C(CC[5]O)(H)3	118.4670	0.000	1	118.4670	0.000	1	118.1780	0.272	6	118.3141	0.356	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:4:3:	3:3:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C(C[5]C[5]2C)(CHHN)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CCO)	C(CC[5]O)(NCS)(H)2	C(C[5]C[5]2C)(CHHN)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CCO){2|C<4>,2|H<1>}	C(CC[5]O)(NCS)(H)2	117.5270	0.000	1	117.5270	0.000	1	117.5270	0.000	1	117.5270	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:4:3:	4:3:3:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[3]-4:C-3:C-3:H-1:	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO){1|H<1>,1|O<2>,2|C<4>}	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	110.2650	0.000	1	110.2650	0.000	1	110.2650	0.000	1	110.7017	0.182	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:4:3:	4:3:3:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C[3]-4:C-3:C-3:H-1:	C(C[5]C[5]2C)(CC[3]CH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(C[5]C[5]2C)(CC[3]CH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO){1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	110.9200	0.279	2	110.9200	0.078	2	110.9200	0.078	2	110.7017	0.182	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:3:4:3:	4:3:4:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[3]-4:C-3:C-4:H-1:	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO)	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	112.7080	0.000	1	112.7080	0.000	1	112.7080	0.000	1	112.7080	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]2H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,5]2H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(CCO)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C(CC[5]O)(H)3	117.2130	0.000	1	117.2130	0.000	1	117.4170	0.083	2	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]2H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,5]2H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CCO)(H){2|H<1>,2|N<3>,2|O<1>,5|C<3>}	C(CC[5]O)(H)3	117.6210	0.000	1	117.6210	0.000	1	117.4170	0.083	2	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[3x5,6]C[5]O)(C[5]C[5,6]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[3x5,6]C[5]O)(C[5]C[5,6]HH)(CCO)(H){1|C<3>,2|H<1>,4|C<4>}	C(CC[5]O)(H)3	116.4310	0.000	1	116.4310	0.000	1	116.5345	0.221	4	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(CCO)(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C(CC[5]O)(H)3	117.1580	0.000	1	117.1580	0.000	1	116.5345	0.221	4	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CCO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(CC[5]O)(H)3	116.5290	0.000	1	116.5290	0.000	1	116.5345	0.221	4	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]C[5]H)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]C[5]H)(CCO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(CC[5]O)(H)3	116.0200	0.000	1	116.0200	0.000	1	116.5345	0.221	4	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]2H)(CH3)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5,6]O[5,6]C[6]H)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]2H)(CH3)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5,6]O[5,6]C[6]H)(CCO)(H){1|C<4>,3|C<3>,3|H<1>}	C(CC[5]O)(H)3	117.8290	0.000	1	117.8290	0.000	1	117.8290	0.000	1	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCO)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[5]O)(H)3	115.9840	0.000	1	115.9840	0.000	1	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[5]O)(H)3	118.4060	0.000	1	118.4060	0.000	1	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]O)(H)3	117.5130	0.000	1	117.8088	0.742	20	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]O)(H)3	118.1090	0.171	3	117.8088	0.742	20	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,2|O<2>,3|H<1>}	C(CC[5]O)(H)3	118.1535	1.928	2	117.8088	0.742	20	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	C(CC[5]O)(H)3	117.7164	0.860	14	117.8088	0.742	20	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H){2|C<4>,5|H<1>}	C(CC[5]O)(H)3	116.8240	0.000	1	115.9625	1.484	2	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H){3|C<4>,4|H<1>}	C(CC[5]O)(H)3	115.1010	0.000	1	115.9625	1.484	2	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]O)(H)3	117.7370	0.000	1	117.9840	0.209	3	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H){3|C<4>,4|H<1>}	C(CC[5]O)(H)3	118.1075	0.572	2	117.9840	0.209	3	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(CCO)(H){1|H<1>,4|C<4>}	C(CC[5]O)(H)3	116.7980	0.000	1	116.7980	0.000	1	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(CCO)(H){2|H<1>,6|C<3>}	C(CC[5]O)(H)3	117.9540	0.143	2	117.9540	0.020	2	117.6383	0.925	30	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-1:	C-3:Cl-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CClHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(O)	C(CC[5]O)(Cl)(H)2	C(C[5]C[5,6]C[5]O)(CClHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(O){2|C<4>,5|H<1>}	C(CC[5]O)(Cl)(H)2	115.4590	0.000	1	115.4590	0.000	1	115.4590	0.000	1	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]B[5x3,6x5,20x6]HH)(C[5]C[5x3,6x5,20x6]HN)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]B[5x3,6x5,20x6]HH)(C[5]C[5x3,6x5,20x6]HN)(CCO)(H){1|C<6>,5|B<6>}	C(CC[5]O)(H)3	116.4100	0.000	1	116.4100	0.000	1	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCO)(H){1|C<4>,2|C<3>}	C(CC[5]O)(H)3	118.2390	0.000	1	118.2390	0.000	1	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HO)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HO)(CCO)(H){2|H<1>,2|O<2>}	C(CC[5]O)(H)3	119.5980	0.000	1	119.5980	0.000	1	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]C[5a]H)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]C[5a]H)(CCO)(H){6|C<3>}	C(CC[5]O)(H)3	117.8190	0.505	2	117.8190	0.255	2	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(CCO)(H){2|C<3>}	C(CC[5]O)(H)3	116.5490	0.000	1	116.5490	0.000	1	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)(H){2|C<3>}	C(CC[5]O)(H)3	118.5930	0.000	1	118.5930	0.000	1	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCO)(H){1|C<3>,2|H<1>}	C(CC[5]O)(H)3	118.9860	0.000	2	118.9860	0.000	2	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CH)2(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CH)2(CCO)(H){1|C<4>,3|H<1>}	C(CC[5]O)(H)3	118.8280	0.000	1	118.8280	0.000	1	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]ReH)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]ReH)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]O)(H)3	116.0850	0.000	1	116.4770	0.307	2	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]ReH)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]ReH)(C[5]C[5]HH)(CCO)(H){1|C<3>,2|C<4>}	C(CC[5]O)(H)3	116.8690	0.000	1	116.4770	0.307	2	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H){2|H<1>,5|C<3>}	C(CC[5]O)(H)3	116.7160	0.000	1	116.5695	0.043	2	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H){5|C<3>}	C(CC[5]O)(H)3	116.4230	0.000	1	116.5695	0.043	2	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCO)(H){1|C<4>,1|H<1>,3|C<3>}	C(CC[5]O)(H)3	116.6250	0.000	2	116.6250	0.000	2	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCO)(H){1|H<1>,4|C<3>}	C(CC[5]O)(H)3	117.1385	0.523	2	117.1385	0.273	2	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(CCO)(H){2|H<1>,3|C<3>}	C(CC[5]O)(H)3	118.7390	0.000	1	118.7390	0.000	1	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)(H){1|C<4>,3|C<3>}	C(CC[5]O)(H)3	117.5590	0.000	1	117.5590	0.000	1	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]ReH)(CCO)(H)	C(CC[5]O)(H)3	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]ReH)(CCO)(H){1|C<4>,2|C<3>}	C(CC[5]O)(H)3	116.2020	0.000	1	116.2020	0.000	1	117.5213	1.216	21	117.4806	1.043	59	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(OC)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	C(CC[5]O)(OC)(H)2	115.3320	0.000	1	115.3320	0.000	1	115.8652	3.462	5	117.1493	7.131	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	C(CC[5]O)(OH)(H)2	116.0830	2.589	3	116.0830	6.704	3	115.8652	3.462	5	117.1493	7.131	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]O)(OH)(H)2	115.7450	0.000	1	115.7450	0.000	1	115.8652	3.462	5	117.1493	7.131	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:Se-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CSeHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(SeC)(H)2	C(C[5]C[5,6]C[5]H)(CSeHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	C(CC[5]O)(SeC)(H)2	120.1610	0.000	1	120.1610	0.000	1	120.1610	0.000	1	117.1493	7.131	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:Cl-1:	C-3:O-2:H-1:H-1:	C(C[5]C[5]2Cl)(CHHO)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]OO)(CCO)(Cl)	C(CC[5]O)(OC[5])(H)2	C(C[5]C[5]2Cl)(CHHO)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]OO)(CCO)(Cl){2|C<4>,2|H<1>}	C(CC[5]O)(OC[5])(H)2	120.5580	0.000	1	120.5580	0.000	1	120.5580	0.000	1	117.1493	7.131	7	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CHHN)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCO)(H)	C(CC[5]O)(NCH)(H)2	C(C[5]C[5,5]C[5]H)(CHHN)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCO)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C(CC[5]O)(NCH)(H)2	117.2200	0.000	1	117.2200	0.000	1	117.2200	0.000	1	116.5645	0.859	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(C[6a]C[6a]2)(CC[5]O)(H)2	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5]O)(H)2	115.9090	0.000	1	115.9090	0.000	1	115.9090	0.000	1	116.5645	0.859	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:H-1:	P[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]P[5]H)(CCHH)(H)	C[5](P[5]C[5]C[6]Rh)(C[5]C[5]HH)(CCH)(H)	C(CC[5]H)(CCHH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)	C[5](P[5]C[5]C[6]Rh)(C[5]C[5]HH)(CCH)(H){3|C<4>,4|H<1>}	C(CC[5]H)(CCHH)(H)2	118.7890	0.000	1	118.7890	0.000	1	118.7890	0.000	1	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(CC[5]O)(CCHH)(H)2	117.8115	0.141	2	117.8115	0.020	2	117.8115	0.020	2	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:Br-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2Br)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(Br)	C(CC[5]O)(CCCH)(H)2	C(C[5]C[5]2Br)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(Br){4|H<1>}	C(CC[5]O)(CCCH)(H)2	119.1930	0.000	1	119.1930	0.000	1	119.1930	0.000	1	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:Br-1:H-1:	C(C[5]C[5]2H)(CBrCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(CCCH)(Br)(H)	C(C[5]C[5]2H)(CBrCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	C(CC[5]O)(CCCH)(Br)(H)	118.8660	0.464	2	118.8660	0.215	2	118.8660	0.215	2	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CCO)(H)	C(CC[5]O)(CCCO)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CCO)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[5]O)(CCCO)(H)2	120.8730	0.000	1	120.8730	0.000	1	118.6329	2.639	18	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(CC3)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]O)(CC3)(H)2	120.4870	0.000	1	120.4870	0.000	1	118.6329	2.639	18	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(CCCH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]O)(CCCH)(H)2	119.9940	0.127	2	119.9940	0.016	2	118.6329	2.639	18	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(CC3)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	C(CC[5]O)(CC3)(H)2	119.2720	0.000	1	119.2720	0.000	1	118.6329	2.639	18	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(CCCH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	C(CC[5]O)(CCCH)(H)2	118.8590	1.096	4	118.8590	1.200	4	118.6329	2.639	18	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]O)(CCHH)(H)2	117.1160	0.000	1	117.1160	0.000	1	118.6329	2.639	18	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCO)(H){1|S<4>,2|H<1>}	C(CC[5]O)(CCHH)(H)2	116.4760	0.000	1	116.4760	0.000	1	118.6329	2.639	18	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCO)(H){2|H<1>}	C(CC[5]O)(CCHH)(H)2	117.0790	0.923	5	117.0790	0.852	5	118.6329	2.639	18	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]ReC)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]ReC)(C[5]C[5]HH)(CCO)(H){1|C<3>,2|H<1>}	C(CC[5]O)(CH3)(H)2	120.9770	0.000	1	120.9770	0.000	1	118.6329	2.639	18	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CCO)(H)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CCO)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[5]O)(CCHH)(H)2	119.3720	0.000	1	119.3720	0.000	1	118.6329	2.639	18	118.6137	2.039	24	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:4:1:	C[5]-4:C-4:O-1:	C[5,5,6,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:C-4:H-1:	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]C[5,6,6]HS)(CCO)(H)	C(CC[5]O)(CCHH)(CH3)(H)	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]C[5,6,6]HS)(CCO)(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C(CC[5]O)(CCHH)(CH3)(H)	116.8320	0.000	1	116.8320	0.000	1	116.8320	0.000	1	119.0950	10.242	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:4:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(CC[5]O)(CCHH)2(H)	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	C(CC[5]O)(CCHH)2(H)	121.3580	0.000	1	121.3580	0.000	1	121.3580	0.000	1	119.0950	10.242	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:4:2:	C[5]-4:C-4:O-1:	C[5,5,6,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:C-4:O-2:	C(C[5]C[5,5,6,6]C[5]H)(CCCO)(O)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]C[5,6,6]HO)(CCO)(H)	C(CC[5]O)(CCHH)(CH3)(OH)	C(C[5]C[5,5,6,6]C[5]H)(CCCO)(O)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]C[5,6,6]HO)(CCO)(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C(CC[5]O)(CCHH)(CH3)(OH)	117.7590	0.724	2	117.7590	0.524	2	117.7590	0.524	2	117.4840	0.489	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:4:2:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:C-4:O-2:	C(C[5]C[5]2H)(CCCO)(O)	C[5](C[5]C[5]CH)2(CCO)(H)	C(CC[5]O)(CCCH)(CCHH)(OH)	C(C[5]C[5]2H)(CCCO)(O)	C[5](C[5]C[5]CH)2(CCO)(H){4|H<1>}	C(CC[5]O)(CCCH)(CCHH)(OH)	116.9340	0.000	1	116.9340	0.000	1	116.9340	0.000	1	117.4840	0.489	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	3:4:4:4:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:C-4:C-4:	C(C[5]C[5]2H)(CC3)(O)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CCO)(H)	C(CC[5]O)(CCHO)(CH3)2	C(C[5]C[5]2H)(CC3)(O)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CCO)(H){1|H<1>,3|C<4>}	C(CC[5]O)(CCHO)(CH3)2	120.7145	0.037	2	120.7145	0.001	2	120.7145	0.001	2	120.7145	0.001	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[6]HH)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CO)(CCO)(H)	C(C[6]C[6]2H)(CC[5]O)(H)2	C(C[5]C[5,5]C[5]H)(CC[6]HH)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CO)(CCO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[6]C[6]2H)(CC[5]O)(H)2	116.9375	0.614	4	116.9375	0.377	4	116.9375	0.377	4	117.3714	1.224	5	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(CC[5]CH)(CC[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	C(CC[5]CH)(CC[5]O)(H)2	119.1070	0.000	1	119.1070	0.000	1	119.1070	0.000	1	117.3714	1.224	5	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:1:	4:3:4:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CCO)(H)	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CCO)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	120.9535	0.856	2	120.9535	0.733	2	120.9535	0.733	2	120.9535	0.733	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(CCO)(CN)	C(CC[5]O)(H)3	C(C[5]C[5,5]C[5]C)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(CCO)(CN){1|C<2>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(CC[5]O)(H)3	117.5120	0.000	1	117.5120	0.000	1	117.5120	0.000	1	117.5729	0.593	18	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:Cl-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CClHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	C(CC[5]O)(Cl)(H)2	C(C[5]C[5,6]C[5]O)(CClHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){2|C<4>,5|H<1>}	C(CC[5]O)(Cl)(H)2	116.8990	0.839	2	116.8990	0.703	2	116.8990	0.703	2	117.5729	0.593	18	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]O)(H)3	118.5170	0.000	1	117.1585	1.140	4	117.6669	0.595	15	117.5729	0.593	18	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH){2|C<4>,5|H<1>}	C(CC[5]O)(H)3	116.7057	0.693	3	117.1585	1.140	4	117.6669	0.595	15	117.5729	0.593	18	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){2|C<4>,5|H<1>}	C(CC[5]O)(H)3	117.3100	0.000	1	117.3100	0.000	1	117.6669	0.595	15	117.5729	0.593	18	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OC)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OC){2|C<4>,5|H<1>}	C(CC[5]O)(H)3	118.4393	0.520	3	118.4393	0.271	3	117.6669	0.595	15	117.5729	0.593	18	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]O)(H)3	117.9130	0.000	1	117.6773	0.236	7	117.6669	0.595	15	117.5729	0.593	18	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,2|O<2>,3|H<1>}	C(CC[5]O)(H)3	117.9920	0.000	1	117.6773	0.236	7	117.6669	0.595	15	117.5729	0.593	18	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,5|H<1>}	C(CC[5]O)(H)3	117.5672	0.547	5	117.6773	0.236	7	117.6669	0.595	15	117.5729	0.593	18	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	C(CC[5]O)(OC)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]O)(OC)(H)2	116.1130	0.000	1	116.9301	0.267	7	116.7728	0.738	17	116.7728	0.738	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	C(CC[5]O)(OC)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){2|C<4>,5|H<1>}	C(CC[5]O)(OC)(H)2	117.0663	0.406	6	116.9301	0.267	7	116.7728	0.738	17	116.7728	0.738	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH)	C(CC[5]O)(OC)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH){2|C<4>,5|H<1>}	C(CC[5]O)(OC)(H)2	114.9150	0.000	1	114.9150	0.000	1	116.7728	0.738	17	116.7728	0.738	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH)	C(CC[5]O)(OH)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]O)(OH)(H)2	116.9725	0.704	2	117.3845	0.453	4	116.7728	0.738	17	116.7728	0.738	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH)	C(CC[5]O)(OH)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH){2|C<4>,5|H<1>}	C(CC[5]O)(OH)(H)2	117.7965	0.429	2	117.3845	0.453	4	116.7728	0.738	17	116.7728	0.738	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(CC[5]O)(OC)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,5|H<1>}	C(CC[5]O)(OC)(H)2	116.1250	0.000	1	116.1250	0.000	1	116.7728	0.738	17	116.7728	0.738	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(CC[5]O)(OH)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]O)(OH)(H)2	117.5780	0.000	1	117.3395	0.114	2	116.7728	0.738	17	116.7728	0.738	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(CC[5]O)(OH)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,5|H<1>}	C(CC[5]O)(OH)(H)2	117.1010	0.000	1	117.3395	0.114	2	116.7728	0.738	17	116.7728	0.738	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:2:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(OH)	C(CC[5]O)(OC)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(OH){2|C<4>,5|H<1>}	C(CC[5]O)(OC)(H)2	115.6850	0.417	2	115.6850	0.174	2	116.7728	0.738	17	116.7728	0.738	17	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,5a]C[5,5]H)(C[5]C[5]HH)(CCO)(CN)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,5a]C[5,5]H)(C[5]C[5]HH)(CCO)(CN){1|C<4>,1|N<3>,2|C<3>}	C(CC[5]O)(CCHH)(H)2	117.2707	0.822	4	117.2707	0.676	4	117.2707	0.676	4	117.2707	0.676	4	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:4:3:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:C-3:H-1:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC)	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC){1|C<4>,1|H<1>,2|O<2>}	C(CC[5]O)(CH3)(CCH)(H)	120.3047	2.050	3	120.8584	3.306	9	120.8857	2.618	13	120.8857	2.618	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:4:3:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:C-3:H-1:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC)	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]O)(CH3)(CCH)(H)	121.1353	1.825	6	120.8584	3.306	9	120.8857	2.618	13	120.8857	2.618	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:4:3:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:C-3:H-1:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH)	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH){1|C<4>,1|H<1>,2|O<2>}	C(CC[5]O)(CH3)(CCH)(H)	121.6900	0.000	1	121.5873	0.013	3	120.8857	2.618	13	120.8857	2.618	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:4:3:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:C-3:H-1:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH)	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]O)(CH3)(CCH)(H)	121.5360	0.100	2	121.5873	0.013	3	120.8857	2.618	13	120.8857	2.618	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:4:3:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:C-3:H-1:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CCO)(OC)	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CCO)(OC){2|C<4>,2|H<1>,3|O<2>}	C(CC[5]O)(CH3)(CCH)(H)	119.0260	0.000	1	119.0260	0.000	1	120.8857	2.618	13	120.8857	2.618	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	3:4:4:4:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:C-4:C-4:C-4:	C(C[5]C[5]2C)(CC3)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(CN)	C(CC[5]O)(CH3)3	C(C[5]C[5]2C)(CC3)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(CN){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]O)(CH3)3	122.5830	0.000	1	122.5830	0.000	1	122.5830	0.000	1	122.5830	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	4:3:2:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C[6]-4:C-3:O-2:H-1:	C(C[5]C[5]2O)(CC[6]HO)(O)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CCO)(OH)	C(C[6]C[6]O[6]C)(CC[5]O)(OH)(H)	C(C[5]C[5]2O)(CC[6]HO)(O)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CCO)(OH){1|O<1>,2|H<1>}	C(C[6]C[6]O[6]C)(CC[5]O)(OH)(H)	122.8280	0.000	1	122.8280	0.000	1	122.8280	0.000	1	122.8280	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:2:	4:3:4:2:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C-3:C-4:O-2:	C(C[5]C[5]2O)(CC[5]CO)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH)	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	C(C[5]C[5]2O)(CC[5]CO)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	121.8545	0.551	2	121.8545	0.303	2	121.8545	0.303	2	121.8545	0.303	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CH3)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(CCO)2	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(CCO)2{1|C<4>,2|C<3>,3|H<1>}	C(CC[5]O)(H)3	117.2210	0.339	4	117.2210	0.115	4	117.2210	0.115	4	117.1932	1.018	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C[6a]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[6a]C[5])(CH3)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(C[6a]C[6a]2)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[6a]C[5])(CH3)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(C[6a]C[6a]2)(CCO){4|C<3>,5|H<1>}	C(CC[5]O)(H)3	117.5420	0.379	2	117.5420	0.144	2	117.5420	0.144	2	117.1932	1.018	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO)	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(CC[5]O)(H)3	117.2250	0.000	1	116.0600	2.714	2	116.0600	2.714	2	117.1932	1.018	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO)	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C(CC[5]O)(H)3	114.8950	0.000	1	116.0600	2.714	2	116.0600	2.714	2	117.1932	1.018	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2N)(CH3)(O)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH)	C(CC[5]O)(H)3	C(C[5]C[5]2N)(CH3)(O)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH){1|H<1>,1|O<2>}	C(CC[5]O)(H)3	118.6510	0.000	1	118.6510	0.000	1	118.6510	0.000	1	117.1932	1.018	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CH3)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(CCO){2|C<3>,3|H<1>}	C(CC[5]O)(H)3	118.9590	0.000	1	118.9590	0.000	1	118.9590	0.000	1	118.4235	0.574	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	3:1:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO)	C(CC[5]O)(H)3	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO){1|O<1>,2|H<1>}	C(CC[5]O)(H)3	117.8880	0.000	1	117.8880	0.000	1	117.8880	0.000	1	118.4235	0.574	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]O)(CCHH)(H)2	120.7655	0.211	2	120.7655	0.045	2	119.7788	1.591	8	119.7788	1.591	8	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(CC[5]O)(CCHH)(H)2	120.5690	0.000	1	120.5690	0.000	1	119.7788	1.591	8	119.7788	1.591	8	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCHH)(CCO)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCHH)(CCO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C(CC[5]O)(CCHH)(H)2	118.6230	0.892	2	118.6230	0.796	2	119.7788	1.591	8	119.7788	1.591	8	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C(CC[5]O)(CCHH)(H)2	121.2280	0.000	1	121.2280	0.000	1	119.7788	1.591	8	119.7788	1.591	8	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	3:4:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	C(CC[5]O)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	C(CC[5]O)(CCHH)(H)2	118.8280	1.071	2	118.8280	1.146	2	119.7788	1.591	8	119.7788	1.591	8	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	3:4:4:1:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-4:C-3:	C-3:C-4:C-4:H-1:	C(C[5]C[5,6]C[5]C)(CCCH)(O)	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO)	C(CC[5]O)(CCHH)2(H)	C(C[5]C[5,6]C[5]C)(CCCH)(O)	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO){2|C<4>,4|H<1>}	C(CC[5]O)(CCHH)2(H)	118.5940	0.000	1	118.5940	0.000	1	118.5940	0.000	1	118.5940	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	3:4:4:3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:C-4:C-3:	C(C[5]C[5]2C)(CC3)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO)	C(CC[5]O)(CCHH)2(COO)	C(C[5]C[5]2C)(CC3)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO){1|C<3>,3|H<1>}	C(CC[5]O)(CCHH)2(COO)	121.4660	0.044	4	121.4660	0.002	4	121.4660	0.002	4	121.4660	0.002	4	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	4:3:1:1:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO)	C(CC[5]SiH)(CC[5]O)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO){3|C<4>,4|H<1>}	C(CC[5]SiH)(CC[5]O)(H)2	118.7690	0.000	1	118.7690	0.000	1	118.7690	0.000	1	119.7465	1.911	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:1:	4:4:4:3:	4:3:1:1:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CC[5]HH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO)	C(C[5]C[5]2C)(CC[5]O)(H)2	C(C[5]C[5]2C)(CC[5]HH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO){1|O<1>}	C(C[5]C[5]2C)(CC[5]O)(H)2	120.7240	0.000	1	120.7240	0.000	1	120.7240	0.000	1	119.7465	1.911	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	3:3:3:1:	3:4:4:4:	C[5]-4:C-4:N-2:	C[5,6a]-3:C[5,6a]-3:C-3:H-1:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]2H)(CC3)(NO)	C[5](C[5,6a]C[5,6a]C[6a])2(CCN)(H)	C(CC[5]N)(CH3)3	C(C[5]C[5,6a]2H)(CC3)(NO)	C[5](C[5,6a]C[5,6a]C[6a])2(CCN)(H){2|H<1>,4|C<3>}	C(CC[5]N)(CH3)3	119.2850	0.000	1	119.2850	0.000	1	119.2850	0.000	1	119.2850	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	3:3:3:2:	3:1:1:1:	C[5]-4:C-4:C-2:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(OH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(H)3	117.3140	0.000	1	117.3140	0.000	1	117.3140	0.000	1	117.3140	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	3:3:3:3:	3:1:1:1:	C[5]-4:C-4:N-2:	C[5]-3:C[5]-3:C-3:N-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2N)(CH3)(NO)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO)	C(CC[5]N)(H)3	C(C[5]C[5]2N)(CH3)(NO)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO){1|C<3>}	C(CC[5]N)(H)3	119.6330	0.000	1	119.8693	0.469	3	120.0195	0.403	4	120.0195	0.403	4	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	3:3:3:3:	3:1:1:1:	C[5]-4:C-4:N-2:	C[5]-3:C[5]-3:C-3:N-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2N)(CH3)(NO)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO)	C(CC[5]N)(H)3	C(C[5]C[5]2N)(CH3)(NO)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO){1|C<4>}	C(CC[5]N)(H)3	119.9875	0.924	2	119.8693	0.469	3	120.0195	0.403	4	120.0195	0.403	4	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	3:3:3:3:	3:1:1:1:	C[5]-4:C-4:N-2:	C[5]-3:C[5]-3:C-3:N-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2N)(CH3)(NO)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NHO)	C(CC[5]N)(H)3	C(C[5]C[5]2N)(CH3)(NO)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NHO){1|C<3>}	C(CC[5]N)(H)3	120.4700	0.000	1	120.4700	0.000	1	120.0195	0.403	4	120.0195	0.403	4	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	3:3:4:3:	3:1:1:1:	C[5]-4:C-4:N-2:	C[5,6a]-3:C[5]-3:P-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]P)(CH3)(NIr)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S)(PIrCC)(CCN)	C(CC[5]N)(H)3	C(C[5]C[5,6a]C[5]P)(CH3)(NIr)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S)(PIrCC)(CCN){2|C<3>,2|H<1>}	C(CC[5]N)(H)3	118.1560	0.000	1	118.1560	0.000	1	118.1560	0.000	1	118.1560	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	4:3:3:3:	3:1:1:1:	C[5]-4:C-4:N-2:	C[5]-4:C[5]-3:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(NN)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN)(COO)	C(CC[5]N)(H)3	C(C[5]C[5]2C)(CH3)(NN)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN)(COO){3|H<1>}	C(CC[5]N)(H)3	118.8010	0.000	1	118.8010	0.000	1	118.8010	0.000	1	118.8010	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:N-2:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(NO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCN)(H)	C(CC[5]N)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(NO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCN)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]N)(H)3	118.6290	0.516	2	118.6290	0.266	2	118.6290	0.266	2	118.6290	0.266	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:N-2:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(NN)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCN)(H)	C(CC[5]N)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(NN)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCN)(H){4|H<1>}	C(CC[5]N)(CCHH)(H)2	120.1650	0.885	2	120.1650	0.784	2	119.7860	0.823	3	119.7860	0.823	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:N-2:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(NN)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCN)(H)	C(CC[5]N)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(NN)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCN)(H){2|H<1>}	C(CC[5]N)(CCHH)(H)2	119.0280	0.000	1	119.0280	0.000	1	119.7860	0.823	3	119.7860	0.823	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:2:	4:4:3:2:	3:3:1:1:	C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:O-3:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(OCa)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(CC[5]O)(OCaH)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(OCa)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]O)(OCaH)(H)2	115.7250	0.000	1	115.7250	0.000	1	115.7250	0.000	1	115.7250	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	3:2:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-3:O[5]-2:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CHH)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CHH)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CCC)(H){2|C<3>}	C(CC[5]C)(H)3	114.2130	0.000	1	114.2130	0.000	1	114.2130	0.000	1	114.2130	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	3:2:3:2:	3:3:4:1:	C[5]-4:C-4:C-3:	C[5,6a]-3:O[5]-2:C-3:O-2:	C[6a]-3:C-3:C-4:H-1:	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCC)(OH)	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCC)(OH){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	115.0300	0.000	1	115.0300	0.000	1	115.0300	0.000	1	115.0300	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	3:3:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CH3)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCC)(H){1|H<1>,3|C<3>}	C(CC[5]C)(H)3	116.4080	0.000	1	116.4080	0.000	1	116.4080	0.000	1	116.4080	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	3:3:3:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-3:C[5]-3:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(CCH)	C[5](C[5]C[5,6]C)(C[5]N[5,6]C)(CCC)(COO)	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CCH)	C[5](C[5]C[5,6]C)(C[5]N[5,6]C)(CCC)(COO){1|C<3>,1|N<3>}	C(CC[5]C)(H)3	118.8450	0.000	1	118.8450	0.000	1	118.8450	0.000	1	118.8450	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	3:3:4:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCC)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(H)3	115.4955	0.021	2	115.4955	0.000	2	115.4955	0.000	2	115.4955	0.000	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	3:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6]-3:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCC)(H){2|C<4>,4|H<1>}	C(CC[5]C)(H)3	117.0535	0.339	2	117.0535	0.115	2	117.0535	0.115	2	116.5828	1.748	8	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	3:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	N[5,5a]-3:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]N[5,5a]C[5]H)(CH3)(CHH)	C[5](N[5,5a]C[5,5a,6a]C[5a,6])(C[5]C[5,6a]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]N[5,5a]C[5]H)(CH3)(CHH)	C[5](N[5,5a]C[5,5a,6a]C[5a,6])(C[5]C[5,6a]HH)(CCC)(H){1|C<4>,3|C<3>}	C(CC[5]C)(H)3	116.4375	0.315	4	116.4375	0.099	4	116.4375	0.099	4	116.5828	1.748	8	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	3:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]N[5,6]C[5]H)(CH3)(CHH)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]N[5,6]C[5]H)(CH3)(CHH)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(H)3	116.4025	3.351	2	116.4025	11.229	2	116.4025	11.229	2	116.5828	1.748	8	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	3:4:3:2:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCC)(OH)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCC)(OH){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]C)(H)3	115.9570	0.000	1	115.9570	0.000	1	115.9570	0.000	1	115.9570	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	3:4:4:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCC)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCC){1|H<1>,1|N<3>,3|C<3>}	C(CC[5]C)(H)3	116.3050	0.000	1	116.3050	0.000	1	116.3050	0.000	1	116.3050	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:2:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C-3:F-1:F-1:F-1:	C(C[5]C[5]O[5]H)(CF3)(CCC)	C[5](C[5]C[5]HH)(O[5]C[5])(CCC)(H)	C(CC[5]C)(F)3	C(C[5]C[5]O[5]H)(CF3)(CCC)	C[5](C[5]C[5]HH)(O[5]C[5])(CCC)(H){1|H<1>,3|C<3>}	C(CC[5]C)(F)3	112.8920	0.000	1	112.8920	0.000	1	112.8920	0.000	1	115.3855	5.050	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:2:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CCH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCC)(H){1|C<4>,3|H<1>}	C(CC[5]C)(H)3	112.9040	0.000	1	112.9040	0.000	1	115.5933	4.896	12	115.3855	5.050	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:2:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CCH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCC)(H){2|C<4>,2|H<1>}	C(CC[5]C)(H)3	113.3470	0.000	1	113.3470	0.000	1	115.5933	4.896	12	115.3855	5.050	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:2:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCC)(H){1|Cr<9>,2|C<4>}	C(CC[5]C)(H)3	113.9400	0.000	1	113.9400	0.000	1	115.5933	4.896	12	115.3855	5.050	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:2:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(O[5]C[5])(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(O[5]C[5])(CCC)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]C)(H)3	117.3990	0.000	1	117.3990	0.000	1	115.5933	4.896	12	115.3855	5.050	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:2:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CHH)	C[5](C[5]C[5,6]HO)(O[5]C[5,6])(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CHH)	C[5](C[5]C[5,6]HO)(O[5]C[5,6])(CCC)(H){2|C<3>}	C(CC[5]C)(H)3	118.7170	0.000	1	118.7170	0.000	1	115.5933	4.896	12	115.3855	5.050	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:2:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CHH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CH3)(CHH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCC)(H){2|C<3>}	C(CC[5]C)(H)3	115.8304	2.059	7	115.8304	4.240	7	115.5933	4.896	12	115.3855	5.050	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:2:3:1:	4:3:1:1:	C[5]-4:C-4:C-3:	C[5,5]-4:O[5]-2:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CC[6]HH)(CHH)	C[5](C[5,5]C[5]2O[5])(O[5]C[5])(CCC)(H)	C(C[6]C[5,6]C[6]H)(CC[5]C)(H)2	C(C[5]C[5,5]O[5]H)(CC[6]HH)(CHH)	C[5](C[5,5]C[5]2O[5])(O[5]C[5])(CCC)(H){1|O<2>,2|H<1>,5|C<4>}	C(C[6]C[5,6]C[6]H)(CC[5]C)(H)2	117.8305	0.042	2	117.8305	0.002	2	117.8305	0.002	2	117.8305	0.002	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCC)(H){1|O<2>,2|C<4>,3|H<1>}	C(CC[5]C)(H)3	117.2650	0.530	2	117.2650	0.281	2	119.2113	11.480	7	118.3929	11.501	10	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCC)(H){1|S<4>,2|H<1>}	C(CC[5]C)(H)3	122.5707	1.903	3	122.5707	3.620	3	119.2113	11.480	7	118.3929	11.501	10	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCC)(H){1|C<3>,1|S<4>}	C(CC[5]C)(H)3	115.4890	0.000	1	115.4890	0.000	1	119.2113	11.480	7	118.3929	11.501	10	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCC)(H){1|C<3>}	C(CC[5]C)(H)3	116.7480	0.000	1	116.7480	0.000	1	119.2113	11.480	7	118.3929	11.501	10	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(CHH)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]N[5]H)(CH3)(CHH)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CCC)(H){4|H<1>}	C(CC[5]C)(H)3	118.7860	0.000	1	118.7860	0.000	1	116.4833	9.504	3	118.3929	11.501	10	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(CHH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]N[5]H)(CH3)(CHH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CCC)(H){1|C<3>,2|C<4>}	C(CC[5]C)(H)3	117.6830	0.000	1	117.6830	0.000	1	116.4833	9.504	3	118.3929	11.501	10	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(CHH)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]N[5]H)(CH3)(CHH)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H){1|O<1>,2|H<1>}	C(CC[5]C)(H)3	112.9810	0.000	1	112.9810	0.000	1	116.4833	9.504	3	118.3929	11.501	10	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C-3:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCC)(H)	C(CC[5]C)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCC)(H){1|C<4>,1|H<1>}	C(CC[5]C)(OH)(H)2	114.5550	0.000	1	114.5550	0.000	1	114.5550	0.000	1	114.5550	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CRuC)	C[5](C[5,6]C[5,6]C[6]Ru)(C[5]C[5]H)(CCC)(H)	C(CC[5]C)(CH3)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CRuC)	C[5](C[5,6]C[5,6]C[6]Ru)(C[5]C[5]H)(CCC)(H){2|C<4>,2|H<1>}	C(CC[5]C)(CH3)(H)2	113.5480	0.000	1	113.5480	0.000	1	113.5480	0.000	1	115.2617	3.329	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:1:	C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CCC)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CCC)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H){4|H<1>}	C(CC[5]C)(CCHH)(H)2	115.0570	0.000	1	115.0570	0.000	1	116.1185	2.254	2	115.2617	3.329	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:1:	C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CHH)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCC)(H)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHH)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCC)(H){1|O<1>}	C(CC[5]C)(CCHH)(H)2	117.1800	0.000	1	117.1800	0.000	1	116.1185	2.254	2	115.2617	3.329	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]O[5]HH)(C[5]C[5]2)(CCC)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]O[5]HH)(C[5]C[5]2)(CCC)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(CC[5]C)(H)2	116.6210	0.000	1	116.6210	0.000	1	116.6210	0.000	1	116.6210	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCC)(COO)	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCC)(COO){1|H<1>,3|C<4>}	C(CC[5]C)(H)3	113.8150	0.000	1	113.8150	0.000	1	113.8150	0.000	1	113.8150	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:3:3:	3:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(CHH)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCC)(COO)	C(CC[5]C)(COO)(H)2	C(C[5]C[5]2C)(CCHH)(CHH)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCC)(COO){2|C<3>}	C(CC[5]C)(COO)(H)2	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(CCC)	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(CCC){1|H<1>,3|C<4>}	C(CC[5]C)(H)3	117.4820	0.000	1	117.4820	0.000	1	115.6615	1.881	8	115.8239	1.883	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5]O)(CCHH)(CCC)	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5]O)(CCHH)(CCC){2|C<4>,2|H<1>}	C(CC[5]C)(H)3	114.3565	0.506	2	114.3565	0.256	2	115.6615	1.881	8	115.8239	1.883	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){1|C<4>,3|H<1>}	C(CC[5]C)(H)3	114.8990	0.091	2	115.8194	1.516	5	115.6615	1.881	8	115.8239	1.883	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){1|H<1>,3|C<4>}	C(CC[5]C)(H)3	114.9880	0.000	1	115.8194	1.516	5	115.6615	1.881	8	115.8239	1.883	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){2|C<4>,2|H<1>}	C(CC[5]C)(H)3	117.1555	0.316	2	115.8194	1.516	5	115.6615	1.881	8	115.8239	1.883	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:3:4:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(CHH)	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)(CCC)	C(CC[5]C)(H)3	C(C[5]C[5]N[5]C)(CH3)(CHH)	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)(CCC){1|C<3>}	C(CC[5]C)(H)3	117.1230	0.000	1	117.1230	0.000	1	117.1230	0.000	1	115.8239	1.883	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)(CHH)	C[5](C[5,5]C[5]2O[5])(C[5]N[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(CHH)	C[5](C[5,5]C[5]2O[5])(C[5]N[5]HH)(CCC)(H){1|C<4>,1|N<2>,1|S<4>,3|H<1>}	C(CC[5]C)(H)3	120.2070	0.000	1	120.2070	0.000	1	120.2070	0.000	1	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:Br-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CBrHH)(CHH)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(Br)(H)2	C(C[5]C[5,6]C[5]H)(CBrHH)(CHH)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCC)(H){3|H<1>,4|C<4>}	C(CC[5]C)(Br)(H)2	118.0230	0.000	1	118.0230	0.000	1	118.0230	0.000	1	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]C)(H)3	114.3350	0.000	1	116.5155	9.509	2	116.4972	3.027	18	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H){2|C<4>,5|H<1>}	C(CC[5]C)(H)3	118.6960	0.000	1	116.5155	9.509	2	116.4972	3.027	18	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCC)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]C)(H)3	117.4870	0.000	1	117.4870	0.000	1	116.4972	3.027	18	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCC)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[5]C)(H)3	117.6033	2.098	3	116.8398	2.686	12	116.4972	3.027	18	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCC)(H){3|H<1>,4|C<4>}	C(CC[5]C)(H)3	116.5853	1.517	9	116.8398	2.686	12	116.4972	3.027	18	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[5]C)(H)3	115.1935	0.449	2	114.7843	0.603	3	116.4972	3.027	18	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCC)(H){1|O<1>,2|H<1>,3|C<4>}	C(CC[5]C)(H)3	113.9660	0.000	1	114.7843	0.603	3	116.4972	3.027	18	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]C)(H)3	120.3990	0.427	2	118.6492	4.418	4	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){1|C<4>,3|H<1>}	C(CC[5]C)(H)3	116.2570	0.000	1	118.6492	4.418	4	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){2|C<3>,2|H<1>}	C(CC[5]C)(H)3	117.5420	0.000	1	118.6492	4.418	4	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CCH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CCH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|S<4>,2|H<1>}	C(CC[5]C)(H)3	119.3840	0.000	1	119.3840	0.000	1	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCC)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]C)(H)3	118.1200	1.019	4	118.1200	1.037	4	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(H)3	118.2360	0.000	1	118.2360	0.000	1	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]C)(H)3	118.0800	0.000	1	118.0800	0.000	1	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(CC[5]C)(H)3	114.3735	1.206	2	114.9060	0.695	5	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[5]C)(H)3	115.0090	0.000	2	114.9060	0.695	5	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H){2|C<4>,2|O<2>,3|H<1>}	C(CC[5]C)(H)3	115.7650	0.000	1	114.9060	0.695	5	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CCC)(H){1|S<4>,2|H<1>}	C(CC[5]C)(H)3	117.5100	0.000	1	117.5100	0.000	1	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCC)(H){1|C<3>,3|H<1>}	C(CC[5]C)(H)3	118.6060	0.704	2	118.6060	0.496	2	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]C)(H)3	117.4580	0.000	1	117.0500	0.333	2	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){1|O<1>,2|C<4>}	C(CC[5]C)(H)3	116.6420	0.000	1	117.0500	0.333	2	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|C<2>,1|C<3>,1|H<1>}	C(CC[5]C)(H)3	114.7140	0.000	1	115.8962	2.872	4	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|C<3>,3|H<1>}	C(CC[5]C)(H)3	118.3950	0.000	1	115.8962	2.872	4	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|S<4>,2|H<1>}	C(CC[5]C)(H)3	115.2380	0.327	2	115.8962	2.872	4	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCC)(H){1|C<4>,3|H<1>}	C(CC[5]C)(H)3	116.8780	1.380	2	116.8780	1.905	2	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]HH)2(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]2H)(CH3)(CHH)	C[5](C[5]C[5]HH)2(CCC)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]C)(H)3	116.8310	0.000	1	116.8310	0.000	1	117.1536	3.200	28	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-3:	P[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]P[5]H)(CH3)(CHH)	C[5](P[5]C[6a]2O[5])(C[5]B[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]P[5]H)(CH3)(CHH)	C[5](P[5]C[6a]2O[5])(C[5]B[5]HH)(CCC)(H){6|C<3>}	C(CC[5]C)(H)3	119.8840	0.000	1	119.8840	0.000	1	119.8840	0.000	1	117.0482	3.387	49	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:1:	C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CHHO)(CHH)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(OH)(H)2	C(C[5]C[5,5]C[5]H)(CHHO)(CHH)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCC)(H){1|O<1>,3|C<3>,3|H<1>}	C(CC[5]C)(OH)(H)2	116.5080	0.000	1	116.5080	0.000	1	116.5080	0.000	1	115.2310	3.261	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CCC)(H){2|C<4>,2|H<1>}	C(CC[5]C)(OH)(H)2	113.9540	0.000	1	113.9540	0.000	1	113.9540	0.000	1	115.2310	3.261	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	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:C-3:H-1:	C-3:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(CC[5]C)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|S<4>,2|H<1>}	C(CC[5]C)(CCC)(H)2	113.6600	0.000	1	113.6600	0.000	1	113.6600	0.000	1	113.6600	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(CHHO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H){2|C<4>,5|H<1>}	C(CC[5]C)(CHHO)(H)2	114.4705	0.005	2	114.4705	0.000	2	114.9543	0.837	4	117.4048	6.385	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]C)(CCHH)(H)2	116.3250	0.000	1	116.3250	0.000	1	114.9543	0.837	4	117.4048	6.385	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCC)(H){3|C<4>,4|H<1>}	C(CC[5]C)(CCHH)(H)2	114.5510	0.000	1	114.5510	0.000	1	114.9543	0.837	4	117.4048	6.385	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]C)(CCHH)(H)2	119.5960	0.000	1	120.1357	0.218	3	119.3652	1.334	5	117.4048	6.385	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H){2|C<4>,5|H<1>}	C(CC[5]C)(CCHH)(H)2	120.4055	0.002	2	120.1357	0.218	3	119.3652	1.334	5	117.4048	6.385	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(CHHN)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){4|H<1>}	C(CC[5]C)(CHHN)(H)2	118.2095	0.668	2	118.2095	0.447	2	119.3652	1.334	5	117.4048	6.385	9	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5,5,6]C[5]H)(C[5]C[5,5]HH)(CCC)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5,5,6]C[5]H)(C[5]C[5,5]HH)(CCC)(H){1|H<1>,2|C<4>,4|O<2>}	C(CC[5]HH)(CC[5]C)(H)2	119.4720	0.000	1	119.4720	0.000	1	116.0886	2.848	13	116.0886	2.848	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CCC)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[5]HH)(CC[5]C)(H)2	115.1158	1.055	4	115.1158	1.114	4	116.0886	2.848	13	116.0886	2.848	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(CC[5]HH)(CC[5]C)(H)2	116.0830	0.000	1	115.7668	0.809	4	116.0886	2.848	13	116.0886	2.848	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(CC[5]HH)(CC[5]C)(H)2	115.0770	0.494	2	115.7668	0.809	4	116.0886	2.848	13	116.0886	2.848	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H){2|C<4>,2|O<2>,3|H<1>}	C(CC[5]HH)(CC[5]C)(H)2	116.8300	0.000	1	115.7668	0.809	4	116.0886	2.848	13	116.0886	2.848	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(CC[5]HO)(CC[5]C)(H)2	117.3840	0.000	1	116.5375	3.987	4	116.0886	2.848	13	116.0886	2.848	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(CC[5]HO)(CC[5]C)(H)2	114.9010	0.008	2	116.5375	3.987	4	116.0886	2.848	13	116.0886	2.848	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H){2|C<4>,2|H<1>,3|O<2>}	C(CC[5]HO)(CC[5]C)(H)2	118.9640	0.000	1	116.5375	3.987	4	116.0886	2.848	13	116.0886	2.848	13	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:1:	4:3:2:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H)	C(CC[5]HH)(CC[5]C)(OH)(H)	C(C[5]C[5]2H)(CCHO)(CHH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)(H){2|C<4>,2|O<2>,3|H<1>}	C(CC[5]HH)(CC[5]C)(OH)(H)	117.0460	0.000	1	117.0460	0.000	1	117.0460	0.000	1	117.0460	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:3:2:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(OH)	C(CC[5]C)(H)3	C(C[5]C[5]2O)(CH3)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(OH){1|C<4>,3|H<1>}	C(CC[5]C)(H)3	118.5670	0.000	1	118.5670	0.000	1	118.5670	0.000	1	118.5670	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:3:	4:4:4:3:	3:1:1:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(CCC)	C(CC[5]C)(H)3	C(C[5]C[5]2C)(CH3)(CHH)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(CCC){1|S<4>,2|H<1>}	C(CC[5]C)(H)3	117.1970	0.000	1	117.1970	0.000	1	117.1970	0.000	1	117.1970	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:4:	3:3:3:1:	3:4:1:1:	C[5]-4:C-4:C-4:	C[5]-3:C[5]-3:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC)(H)	C(CC[5]C)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC)(H){1|O<1>}	C(CC[5]C)(CH3)(H)2	122.1215	0.272	2	122.1215	0.074	2	122.1215	0.074	2	122.1215	0.074	2	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:4:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H){1|O<2>,2|C<4>,3|H<1>}	C(CC[5]C)(H)3	114.3260	0.000	1	114.3260	0.000	1	114.3260	0.000	1	112.0817	3.886	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:4:	4:4:3:1:	3:1:1:1:	C[5]-4:C-4:C-4:	P[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]P[5]H)(CH3)2	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(H)3	C(C[5]C[5]P[5]H)(CH3)2	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CCC)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[5]C)(H)3	110.9595	0.465	2	110.9595	0.216	2	110.9595	0.216	2	112.0817	3.886	3	117.5615	4.955	451	117.6591	4.749	540
930	474	490	0:SP2_SP3_SP3	C	C[5]	C	4:4:4:	4:4:3:1:	3:4:1:1:	C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H)	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H){1|O<2>,2|C<4>,3|H<1>}	C(CC[5]C)(CCHH)(H)2	109.0540	0.000	1	109.0540	0.000	1	109.0540	0.000	1	109.0540	0.000	1	117.5615	4.955	451	117.6591	4.749	540
930	474	542	0:SP2_SP2_SP3	C	C[5,5,6]	N[5]	4:3:1:	3:4:3:3:	4:4:3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,6,6a]-3:N[5,5]-4:C[5,6]-3:C-3:	C[5,5,6]-4:S[5]-4:C-3:	C(C[5,5,6]C[5,6,6a]C[5,6]N[5,5])(N[5]C[5,5,6]S[5])(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CN[5]O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O)	C(C[5,5,6]C[5,6,6a]C[5,6]N[5,5])(N[5]C[5,5,6]S[5])(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CN[5]O){2|C<3>,3|H<1>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O){3|C<4>,4|H<1>}	122.5190	0.000	1	122.5190	0.000	1	122.5190	0.000	1	122.5190	0.000	1	120.6037	2.761	3	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,5,6]	N[5]	4:3:1:	4:4:2:3:	3:3:3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,6a]-3:C[5]-3:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[5]C[5,6a]C[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[5]C[5,6a]C[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[5]O){1|C<4>,1|O<1>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[5,5,6]O){1|H<1>,2|C<3>,2|C<4>}	119.6460	0.139	2	119.6460	0.019	2	119.6460	0.019	2	119.6460	0.019	2	120.6037	2.761	3	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,6]	N[5,5]	4:3:1:	4:4:3:1:	4:4:3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H){1|C<3>,1|C<4>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	117.6660	0.256	2	117.6660	0.066	2	116.7000	2.832	3	116.7000	2.832	3	116.7000	2.832	3	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,6]	N[5,5]	4:3:1:	4:4:3:1:	4:4:3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H){1|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	114.7680	0.000	1	114.7680	0.000	1	116.7000	2.832	3	116.7000	2.832	3	116.7000	2.832	3	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,6]	N[5]	4:3:1:	4:2:3:3:	4:3:3:	C[5,6]-4:N[5]-3:O-1:	C[3x5,6]-4:S[5,6]-2:C[6a]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(CN[5]O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O)	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(CN[5]O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	119.7000	0.000	1	119.7000	0.000	1	120.0647	0.365	3	120.0647	0.365	3	118.7142	1.451	8	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,6]	N[5]	4:3:1:	4:2:3:3:	4:3:3:	C[5,6]-4:N[5]-3:O-1:	C[3x5,6]-4:S[5,6]-2:C[6a]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(CN[5]O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O)	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(CN[5]O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	120.7620	0.000	1	120.7620	0.000	1	120.0647	0.365	3	120.0647	0.365	3	118.7142	1.451	8	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,6]	N[5]	4:3:1:	4:2:3:3:	4:3:3:	C[5,6]-4:N[5]-3:O-1:	C[3x5,6]-4:S[5,6]-2:C[6a]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(CN[5]O)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O)	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(CN[5]O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O){2|C<3>,2|H<1>}	119.7320	0.000	1	119.7320	0.000	1	120.0647	0.365	3	120.0647	0.365	3	118.7142	1.451	8	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,6]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[5,6]-4:N[5]-3:O-1:	C[3,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[5,5]-4:C[5]-3:C-3:	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5,5]C[5])(O)	C[5,6](C[3,5,6]C[5,5,6]C[3]2)(C[5,5,6]C[5,5]C[5,6]H)(CN[5]O)(H)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CC[5,6]O)	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5,5]C[5])(O)	C[5,6](C[3,5,6]C[5,5,6]C[3]2)(C[5,5,6]C[5,5]C[5,6]H)(CN[5]O)(H){1|C<4>,9|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CC[5,6]O){1|C<4>,1|H<1>,2|C<3>}	118.4190	0.000	1	118.4190	0.000	1	118.4190	0.000	1	117.9988	0.166	4	118.7142	1.451	8	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,6]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[5,6]-4:N[5]-3:O-1:	C[3,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5]2)(O)	C[5,6](C[3,5,6]C[5,5,6]C[3]2)(C[5,5,6]C[5,5]C[5,6]H)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5]2)(O)	C[5,6](C[3,5,6]C[5,5,6]C[3]2)(C[5,5,6]C[5,5]C[5,6]H)(CN[5]O)(H){1|C<3>,8|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|H<1>}	117.5260	0.000	1	117.5260	0.000	1	117.5260	0.000	1	117.9988	0.166	4	118.7142	1.451	8	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,6]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CN[5]O)(H){1|C<3>,4|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|C<4>}	117.8070	0.000	1	117.8070	0.000	1	118.0250	0.095	2	117.9988	0.166	4	118.7142	1.451	8	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,6]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CN[5]O)(H){1|C<3>,1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|H<1>}	118.2430	0.000	1	118.2430	0.000	1	118.0250	0.095	2	117.9988	0.166	4	118.7142	1.451	8	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5,6]	N[5]	4:3:1:	4:4:3:1:	4:4:3:	C[5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]O)(H)	N[5](C[5]C[5]HH)2(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]O)(H){1|C<4>,1|S<2>,4|H<1>}	N[5](C[5]C[5]HH)2(CC[5,6]O){4|H<1>}	117.5250	0.000	1	117.5250	0.000	1	117.5250	0.000	1	117.5250	0.000	1	118.7142	1.451	8	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	3:4:1:	4:2:3:4:	4:4:3:	N[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-2:C-3:C-4:	C[5,5,6]-4:S[5]-4:C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]C)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CN[5]O)(CH3)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]C)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CN[5]O)(CH3){1|O<1>,2|C<3>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	120.1290	0.000	1	120.1290	0.000	1	120.1290	0.000	1	120.1290	0.000	1	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	3:4:1:	4:3:3:1:	4:4:3:	N[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5,6]-4:S[5]-4:C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CN[5]O)(H)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CN[5]O)(H){2|C<3>,2|H<1>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	117.6760	0.000	1	117.6760	0.000	1	117.2820	0.310	2	117.2820	0.310	2	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	3:4:1:	4:3:3:1:	4:4:3:	N[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5,6]-4:S[5]-4:C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[5]O)(H)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[5]O)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	116.8880	0.000	1	116.8880	0.000	1	117.2820	0.310	2	117.2820	0.310	2	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	3:4:1:	4:4:3:1:	3:3:3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C(N[5]C[5]N[5])(C[5]C[5]2H)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]O)(H)	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[5]O)	C(N[5]C[5]N[5])(C[5]C[5]2H)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]O)(H){1|C<4>,3|C<3>}	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[5]O){2|C<4>,2|H<1>}	116.9365	0.408	2	116.9365	0.166	2	116.9365	0.166	2	116.9365	0.166	2	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	3:4:1:	4:4:3:1:	3:4:3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C(N[5]C[5,6a]C[5])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CN[5]O)(H)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[5]O)	C(N[5]C[5,6a]C[5])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CN[5]O)(H){2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[5]O){2|C<3>,2|H<1>}	119.1690	0.000	1	119.1690	0.000	1	119.1690	0.000	1	119.1690	0.000	1	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	3:2:3:4:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5]-3:O[5]-2:C-3:C-4:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	C[5](C[5]C[5]Si)(O[5]C[5])(CN[5]O)(CH3)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	C[5](C[5]C[5]Si)(O[5]C[5])(CN[5]O)(CH3){3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	120.8440	0.000	1	120.8440	0.000	1	120.8440	0.000	1	120.8440	0.000	1	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	3:3:3:3:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CN[5]O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CN[5]O){4|C<3>,4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	118.2215	0.391	4	118.2215	0.153	4	118.2215	0.153	4	118.2215	0.153	4	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	3:3:3:4:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5]O)(CH3)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5]O)(CH3){2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	120.0290	0.000	1	120.0290	0.000	1	120.0290	0.000	1	120.0290	0.000	1	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	3:4:3:1:	4:3:3:	C[5]-4:N[5]-3:O-1:	C[5,5a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CN[5]O)(H){2|H<1>,3|C<3>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	117.9420	0.000	1	117.9420	0.000	1	117.9420	0.000	1	117.9420	0.000	1	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	3:4:3:1:	4:4:3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CN[5]O)(H){3|C<3>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	116.0993	0.522	3	116.0993	0.272	3	116.0993	0.272	3	116.0993	0.272	3	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:2:3:1:	4:3:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5])(CN[5]O)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5])(CN[5]O)(H){1|S<1>,1|S<4>,2|C<3>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	117.4740	0.000	1	117.4740	0.000	1	117.4740	0.000	1	117.4740	0.000	1	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:2:3:1:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CN[5]O)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	117.9990	0.000	1	117.9990	0.000	1	117.9990	0.000	1	117.9990	0.000	1	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:2:3:4:	4:3:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:O[5]-2:C-3:C-4:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(O[5]O[5])(CN[5]O)(CCHH)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(O[5]O[5])(CN[5]O)(CCHH){1|C<3>,1|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	119.2850	0.000	1	119.2850	0.000	1	119.2850	0.000	1	119.2850	0.000	1	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:3:3:1:	4:3:3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CN[5]O)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CN[5]O)(H){1|N<3>,1|O<1>,1|S<1>,2|C<2>,2|C<3>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	118.0000	0.000	1	118.0000	0.000	1	118.0000	0.000	1	119.1483	1.370	3	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:3:3:1:	4:3:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CN[5]O)(H){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O){2|C<3>,2|H<1>}	119.1050	0.000	1	119.1050	0.000	1	119.7225	0.763	2	119.1483	1.370	3	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:3:3:1:	4:3:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CN[5]O)(H){2|C<4>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O){2|C<3>,2|H<1>}	120.3400	0.000	1	120.3400	0.000	1	119.7225	0.763	2	119.1483	1.370	3	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:3:3:1:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H)	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>}	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O){2|C<3>,2|H<1>}	119.8580	0.000	1	119.8580	0.000	1	117.0328	1.288	18	117.0328	1.288	18	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:3:3:1:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){1|O<2>,3|H<1>}	117.3070	0.663	5	116.7742	0.741	16	117.0328	1.288	18	117.0328	1.288	18	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:3:3:1:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	116.5321	0.854	11	116.7742	0.741	16	117.0328	1.288	18	117.0328	1.288	18	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:3:3:1:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CN[5]O)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	118.3440	0.000	1	118.3440	0.000	1	117.0328	1.288	18	117.0328	1.288	18	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C(C[5]C[5,6]C[5]H)(N[5]C[5]N[5])(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]HH)(CN[5]O)(H)	N[5](C[5]C[5]O)(N[5]C[5]H)(CC[5]O)	C(C[5]C[5,6]C[5]H)(N[5]C[5]N[5])(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]HH)(CN[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5]O)(N[5]C[5]H)(CC[5]O){2|C<4>,2|H<1>}	118.5450	0.000	1	118.5450	0.000	1	118.5450	0.000	1	118.5450	0.000	1	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5,5]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C(C[5]C[5,5]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(CN[5]O)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	117.7470	0.000	1	117.7470	0.000	1	117.7470	0.000	1	118.5233	0.915	3	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CN[5]O)(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	118.2310	0.000	1	118.2310	0.000	1	118.9115	0.926	2	118.5233	0.915	3	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]O)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]O)(H){1|C<4>,3|C<3>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	119.5920	0.000	1	119.5920	0.000	1	118.9115	0.926	2	118.5233	0.915	3	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:4:3:1:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]O)(C[5]C[5,6]C[6a]H)(CN[5]O)(H)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[5]O)	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]O)(C[5]C[5,6]C[6a]H)(CN[5]O)(H){1|H<1>,2|O<2>,5|C<3>}	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[5]O){4|H<1>}	117.2500	0.000	1	117.2500	0.000	1	117.6935	0.393	2	117.9610	0.254	4	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:4:3:1:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]O)(C[5]C[5,6]C[6a]H)(CN[5]O)(H)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]O)	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]O)(C[5]C[5,6]C[6a]H)(CN[5]O)(H){1|H<1>,2|O<2>,5|C<3>}	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]O){4|H<1>}	118.1370	0.000	1	118.1370	0.000	1	117.6935	0.393	2	117.9610	0.254	4	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:4:3:1:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN[5]O)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O){3|C<3>,3|H<1>}	118.0250	0.000	1	118.0250	0.000	1	118.2285	0.083	2	117.9610	0.254	4	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP2_SP3	C	C[5]	N[5]	4:3:1:	4:4:3:1:	4:4:3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CN[5]O)(H){1|C<4>,1|O<2>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	118.4320	0.000	1	118.4320	0.000	1	118.2285	0.083	2	117.9610	0.254	4	117.7601	1.749	48	117.9695	2.226	62
930	474	542	0:SP2_SP3_SP3	C	C[5,5,6]	N[5]	4:3:1:	3:2:3:3:	4:4:3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-3:	C[5,5,6]-4:S[5]-4:C-3:	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(N[5]C[5,5,6]S[5])(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CN[5]O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(N[5]C[5,5,6]S[5])(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CN[5]O){2|C<3>,3|H<1>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O){3|C<4>,4|H<1>}	118.8310	0.000	1	118.8310	0.000	1	118.8310	0.000	1	118.8310	0.000	1	118.8310	0.000	1	118.1208	6.129	5
930	474	542	0:SP2_SP3_SP3	C	C[5,6]	N[5,5]	4:3:1:	4:4:3:1:	4:4:3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H){1|C<3>,1|C<4>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	115.7870	0.365	2	115.7870	0.133	2	115.7870	0.133	2	115.7870	0.133	2	115.7870	0.133	2	118.1208	6.129	5
930	474	542	0:SP2_SP3_SP3	C	C[5]	N[5]	3:4:1:	4:2:3:4:	4:4:3:	N[5]-3:C[5]-4:O-1:	C[5]-4:O[5]-2:C-3:C-4:	C[5,5,6]-4:S[5]-4:C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]O[5]C)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CN[5]O)(CHHO)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	C(N[5]C[5,5,6]S[5])(C[5]C[5]O[5]C)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CN[5]O)(CHHO){1|C<4>,3|H<1>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	121.7050	0.000	1	121.7050	0.000	1	121.7050	0.000	1	121.7050	0.000	1	120.0995	5.155	2	118.1208	6.129	5
930	474	542	0:SP2_SP3_SP3	C	C[5]	N[5]	3:4:1:	4:3:3:1:	4:4:3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5,5,6]-4:S[5]-4:C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CN[5]O)(H)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	C(N[5]C[5,5,6]S[5])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CN[5]O)(H){1|C<4>,2|C<3>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	118.4940	0.000	1	118.4940	0.000	1	118.4940	0.000	1	118.4940	0.000	1	120.0995	5.155	2	118.1208	6.129	5
930	474	618	0:SP2_SP2_SP3	C	C[5]	B[6,6]	3:4:3:	3:3:3:1:	4:4:3:	B[6,6]-3:C[5]-4:C[5]-3:	N[5]-3:N[5]-3:C-3:H-1:	C[6,6]-4:C[6,6]-4:C-3:	C(B[6,6]C[6,6]2)(C[5]N[5]2H)(C[5]N[5]2)	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5])(H)	B[6,6](C[6,6]C[6]2H)2(CC[5]2)	C(B[6,6]C[6,6]2)(C[5]N[5]2H)(C[5]N[5]2)	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5])(H){2|C<3>}	B[6,6](C[6,6]C[6]2H)2(CC[5]2){2|C<4>,8|H<1>}	123.8770	0.000	1	123.8770	0.000	1	123.8770	0.000	1	123.8770	0.000	1	123.8770	0.000	1	123.8770	0.000	1
930	474	643	0:SP2_SP2_SP3	C	C[3x5]	C[6a]	4:3:1:	4:3:4:3:	3:3:3:	C[3x5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-3:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3x5]C[5,5]3)(C[6a]C[6a]2)(O)	C[3x5](C[5,5]C[5,6a]O[5]H)(C[5,5]C[5,6a]C[5])(C[5,5]C[5,6a]2C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3x5]O)	C(C[3x5]C[5,5]3)(C[6a]C[6a]2)(O)	C[3x5](C[5,5]C[5,6a]O[5]H)(C[5,5]C[5,6a]C[5])(C[5,5]C[5,6a]2C)(CC[6a]O){5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3x5]O){1|C<3>,2|H<1>}	120.8980	0.000	1	120.8980	0.000	1	120.8980	0.000	1	120.8980	0.000	1	122.1745	3.259	2	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[3x5]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3x5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3x5]C[5,5]3)(C[6a]C[6a]2)(O)	C[3x5](C[5,5]C[5,6a]C[5]H)(C[5,5]C[5,6a]O[5]O)(C[5,5]C[5,6a]2O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3x5]O)	C(C[3x5]C[5,5]3)(C[6a]C[6a]2)(O)	C[3x5](C[5,5]C[5,6a]C[5]H)(C[5,5]C[5,6a]O[5]O)(C[5,5]C[5,6a]2O)(CC[6a]O){1|O<2>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3x5]O){1|C<3>,2|H<1>}	123.4510	0.000	1	123.4510	0.000	1	123.4510	0.000	1	123.4510	0.000	1	122.1745	3.259	2	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,5,6]	C[6a]	4:3:1:	3:2:3:3:	3:3:3:	C[5,5,6]-4:C[6a]-3:O-1:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(C[6a]C[6a]2)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5,5,6]O)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(C[6a]C[6a]2)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CC[6a]O){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5,5,6]O){1|C<3>,2|H<1>}	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,5]-4:C[6a]-3:O-1:	C[3,5,5]-4:C[3x5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,5]C[3,5,5]C[3x5]H)(C[6a]C[6a]2)(O)	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,5]O)	C(C[5,5]C[3,5,5]C[3x5]H)(C[6a]C[6a]2)(O)	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CC[6a]O)(H){1|B<6>,1|O<2>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]O){1|C<3>,2|H<1>}	119.4600	0.000	1	119.4600	0.000	1	119.4600	0.000	1	119.1975	0.544	4	119.6719	2.151	10	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[3,5,6]C[5,6]H)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,5]O)	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[3,5,6]C[5,6]H)2(CC[6a]O)(H){1|C<4>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]O){1|C<3>,2|H<1>}	119.2460	0.000	1	119.2460	0.000	1	119.1100	0.771	3	119.1975	0.544	4	119.6719	2.151	10	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,5]O)	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(CC[6a]O)(H){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]O){1|C<3>,2|H<1>}	118.1720	0.000	1	118.1720	0.000	1	119.1100	0.771	3	119.1975	0.544	4	119.6719	2.151	10	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,5]O)	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(H){6|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]O){1|C<3>,2|H<1>}	119.9120	0.000	1	119.9120	0.000	1	119.1100	0.771	3	119.1975	0.544	4	119.6719	2.151	10	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:	4:4:3:3:	3:3:3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5,5]C[5,5]2C[5])(C[6a]C[6a]2)(O)	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[5,5]C[5]N[5]C)(C[5]O[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[5,5]O)	C(C[5,5]C[5,5]2C[5])(C[6a]C[6a]2)(O)	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[5,5]C[5]N[5]C)(C[5]O[5]O)(CC[6a]O){1|C<4>,1|O<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5,5]O){1|C<3>,2|H<1>}	122.4380	0.000	1	122.4380	0.000	1	122.4380	0.000	1	122.4380	0.000	1	119.6719	2.151	10	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:	4:4:3:4:	3:3:3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5,5]O)	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH){8|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5,5]O){1|C<3>,2|H<1>}	118.6400	1.650	2	118.6400	2.724	2	119.4600	3.379	3	119.4600	3.379	3	119.6719	2.151	10	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:	4:4:3:4:	3:3:3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5,5]O)	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CH3){8|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]O){1|C<3>,2|H<1>}	121.1000	0.000	1	121.1000	0.000	1	119.4600	3.379	3	119.4600	3.379	3	119.6719	2.151	10	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,6|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5,5]O){1|C<3>,2|H<1>}	120.6170	0.000	1	120.6170	0.000	1	120.6170	0.000	1	120.6170	0.000	1	119.6719	2.151	10	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,5]	C[6a]	4:3:3:	3:4:4:3:	3:3:3:	C[5,5]-4:C[6a]-3:C-3:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5,5]N[5,5]C[5]2)(C[6a]C[6a]2)(CHH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CC[5,5]C)	C(C[5,5]N[5,5]C[5]2)(C[6a]C[6a]2)(CHH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(CC[6a]C){2|O<1>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]C){1|C<3>,2|H<1>}	118.4940	0.000	1	118.4940	0.000	1	118.4940	0.000	1	118.4940	0.000	1	119.6719	2.151	10	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6,6]-4:C[6a]-3:O-1:	C[3x5,6,6]-4:C[5,3x6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6,6]C[3x5,6,6]C[5,3x6]H)(C[6a]C[6a]2)(O)	C[5,6,6](C[3x5,6,6]C[5,5,3x6]C[4,3x5]H)(C[5,3x6]C[4,5,5,6,6]C[3,6,6]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6,6]O)	C(C[5,6,6]C[3x5,6,6]C[5,3x6]H)(C[6a]C[6a]2)(O)	C[5,6,6](C[3x5,6,6]C[5,5,3x6]C[4,3x5]H)(C[5,3x6]C[4,5,5,6,6]C[3,6,6]H)(CC[6a]O)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6,6]O){1|C<3>,2|H<1>}	119.3580	0.699	2	119.3580	0.488	2	119.0767	0.481	3	119.0767	0.481	3	121.4134	19.267	5	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6,6]-4:C[6a]-3:O-1:	C[3x5,6,6]-4:C[5,3x6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6,6]C[3x5,6,6]C[5,3x6]H)(C[6a]C[6a]2)(O)	C[5,6,6](C[3x5,6,6]C[5,5,3x6]C[4,3x5]H)(C[5,3x6]C[4,5,5,6,6]C[4,6,6]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6,6]O)	C(C[5,6,6]C[3x5,6,6]C[5,3x6]H)(C[6a]C[6a]2)(O)	C[5,6,6](C[3x5,6,6]C[5,5,3x6]C[4,3x5]H)(C[5,3x6]C[4,5,5,6,6]C[4,6,6]H)(CC[6a]O)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6,6]O){1|C<3>,2|H<1>}	118.5140	0.000	1	118.5140	0.000	1	119.0767	0.481	3	119.0767	0.481	3	121.4134	19.267	5	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:3:	3:3:4:3:	3:3:3:	C[5,6,6]-4:C[6a]-3:N-3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N)	C[6a](C[6a]C[6a]Os)(C[6a]C[6a]H)(CC[5,6,6]N)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N){1|C<4>,7|C<3>}	C[6a](C[6a]C[6a]Os)(C[6a]C[6a]H)(CC[5,6,6]N){1|C<3>,2|H<1>}	129.1110	0.000	1	129.1110	0.000	1	124.9185	35.154	2	124.9185	35.154	2	121.4134	19.267	5	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:3:	3:3:4:3:	3:3:3:	C[5,6,6]-4:C[6a]-3:N-3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CC[5,6,6]N)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(NOs2)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6]Os)(CC[6a]N){1|C<4>,7|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5,6,6]N){1|C<3>,2|H<1>}	120.7260	0.000	1	120.7260	0.000	1	124.9185	35.154	2	124.9185	35.154	2	121.4134	19.267	5	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)(H){2|H<1>,4|C<4>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5,6]O){1|H<1>,2|C<3>}	117.6900	0.000	1	117.6900	0.000	1	118.5040	1.325	2	118.5040	1.325	2	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)(H){2|H<1>,4|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5,6]O){1|C<3>,2|H<1>}	119.3180	0.000	1	119.3180	0.000	1	118.5040	1.325	2	118.5040	1.325	2	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[3,5,6]-4:C[5,6,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[3,5,6]C[5,6,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[4,6,6]C[5,6]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]O)	C(C[5,6]C[3,5,6]C[5,6,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[4,6,6]C[5,6]H)(CC[6a]O)(H){1|C<4>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]O){1|C<3>,2|H<1>}	117.8340	0.000	1	117.8340	0.000	1	117.8340	0.000	1	118.9976	1.110	16	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[6a]O)(H){1|B<6>,1|C<3>,1|C<6>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]O){1|C<3>,2|H<1>}	119.1140	0.000	1	117.9407	1.033	3	118.4772	1.840	4	118.9976	1.110	16	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[6a]O)(H){1|Co<7>,1|B<6>,1|C<3>,1|C<6>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]O){1|C<3>,2|H<1>}	117.3540	0.000	2	117.9407	1.033	3	118.4772	1.840	4	118.9976	1.110	16	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,5]C[5,6]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,5]C[5,6]C)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5,6]O){1|C<3>,2|H<1>}	120.0870	0.000	1	120.0870	0.000	1	118.4772	1.840	4	118.9976	1.110	16	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]O)(H){1|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]O){1|C<3>,2|H<1>}	119.4400	0.578	2	119.4400	0.335	2	119.2926	0.773	11	118.9976	1.110	16	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC[6a]O)(H){1|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5,6]O){2|Br<1>,1|C<3>}	118.6718	0.422	4	118.6718	0.178	4	119.2926	0.773	11	118.9976	1.110	16	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CC[6a]O)(H){1|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]O){1|C<3>,2|H<1>}	120.7750	0.000	1	120.7750	0.000	1	119.2926	0.773	11	118.9976	1.110	16	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[6a]O)(H){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5,6]O){1|C<3>,2|H<1>}	120.4330	0.000	1	120.4330	0.000	1	119.2926	0.773	11	118.9976	1.110	16	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]N[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]N[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5,6]O){1|C<3>,2|H<1>}	119.1480	0.926	3	119.1480	0.858	3	119.2926	0.773	11	118.9976	1.110	16	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5,6]	C[6a]	4:3:3:	3:4:3:3:	3:3:3:	C[5,6]-4:C[6a]-3:C-3:	C[5,6]-3:C[5]-4:B[6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5,6]C[5,6]B[6]C[5])(C[6a]C[6a]2)(CC[6a]C[5])	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(B[6]C[6]Cl)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CC[5,6]C)	C(C[5,6]C[5,6]B[6]C[5])(C[6a]C[6a]2)(CC[6a]C[5])	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(B[6]C[6]Cl)(CC[6a]C){1|B<3>,3|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]C){1|C<3>,2|H<1>}	116.1060	0.000	1	116.1060	0.000	1	116.1060	0.000	1	116.1060	0.000	1	118.7935	1.446	19	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	2:2:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	O[5]-2:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]O[5]2H)(O)	C[5](O[5]C[5,5])2(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]O)	C(C[6a]C[6a]2)(C[5]O[5]2H)(O)	C[5](O[5]C[5,5])2(CC[6a]O)(H){1|C<3>,1|H<1>,2|O<2>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]O){1|C<3>,2|H<1>}	116.9840	1.029	4	116.9840	1.058	4	117.9847	1.684	10	117.9847	1.684	10	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	2:2:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	O[5]-2:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]O[5]2H)(O)	C[5](O[5]C[5,5])2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O)	C(C[6a]C[6a]2)(C[5]O[5]2H)(O)	C[5](O[5]C[5,5])2(CC[6a]O)(H){1|C<3>,1|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O){1|C<3>,2|H<1>}	119.8970	0.283	2	119.8970	0.080	2	117.9847	1.684	10	117.9847	1.684	10	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	2:2:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	O[5]-2:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]O[5]2H)(O)	C[5](O[5]C[5,5])2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]O[5]2H)(O)	C[5](O[5]C[5,5])2(CC[6a]O)(H){1|C<3>,1|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.0292	0.439	4	118.0292	0.193	4	117.9847	1.684	10	117.9847	1.684	10	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	3:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]N[5]2H)(O)	C[5](N[5]C[6a]C[5])2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]N[5]2H)(O)	C[5](N[5]C[6a]C[5])2(CC[6a]O)(H){4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	122.1550	0.000	1	122.1550	0.000	1	122.1550	0.000	1	122.1550	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	3:3:3:4:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-3:C[5]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	122.4520	0.000	1	122.6500	0.078	2	122.6500	0.078	2	122.6500	0.078	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	3:3:3:4:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-3:C[5]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH){3|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	122.8480	0.000	1	122.6500	0.078	2	122.6500	0.078	2	122.6500	0.078	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	3:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5])(C[5]N[5]CO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5])(C[5]N[5]CO)(CC[6a]O)(H){2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.4960	0.000	1	119.4960	0.000	1	119.4960	0.000	1	119.4960	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2H)(O)	C[5](C[5]C[5a]C[5]H)(C[5]N[5]C)(CC[6a]O)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]O)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2H)(O)	C[5](C[5]C[5a]C[5]H)(C[5]N[5]C)(CC[6a]O)(H){3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]O){1|H<1>,4|C<3>}	114.7105	0.276	2	114.7105	0.076	2	114.7105	0.076	2	118.6856	3.341	16	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(CC[6a]O)(H){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.2420	0.000	1	121.2420	0.000	1	119.2534	1.071	14	118.6856	3.341	16	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(CC[6a]O)(H){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.6170	0.000	1	120.6170	0.000	1	119.2534	1.071	14	118.6856	3.341	16	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.8430	0.000	1	119.8430	0.000	1	119.2534	1.071	14	118.6856	3.341	16	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CC[6a]O)(H){3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.9560	0.000	1	119.9560	0.000	1	119.2534	1.071	14	118.6856	3.341	16	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)(H){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.7820	0.000	1	119.7820	0.000	1	119.2534	1.071	14	118.6856	3.341	16	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)(H){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.9385	0.726	6	118.9385	0.527	6	119.2534	1.071	14	118.6856	3.341	16	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O)(H){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.9170	0.000	1	118.1980	0.158	2	119.2534	1.071	14	118.6856	3.341	16	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O)(H){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.4790	0.000	1	118.1980	0.158	2	119.2534	1.071	14	118.6856	3.341	16	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]O)(H){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.0810	0.000	1	118.0810	0.000	1	119.2534	1.071	14	118.6856	3.341	16	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:2:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2O)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]O)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2O)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]O)(OH){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.7905	1.275	2	121.7905	1.625	2	121.7905	1.625	2	121.7905	1.625	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:3:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]O)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]O)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.8080	0.000	1	119.8080	0.000	1	119.8080	0.000	1	119.8080	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:3:3:4:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]O){1|C<3>,2|H<1>}	121.7040	0.000	1	121.7040	0.000	1	121.7040	0.000	1	121.7040	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]C[6a]O)(C[5]N[5,5]C[6a]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]C[6a]O)(C[5]N[5,5]C[6a]H)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.4730	0.000	1	120.4730	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(CC[6a]O)(H){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.3390	0.000	1	119.3390	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.5500	0.091	2	119.5500	0.008	2	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.8320	0.000	1	119.8320	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HS)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HS)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.9167	0.388	3	118.9167	0.151	3	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.9005	1.040	2	120.9005	1.082	2	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(CC[6a]O)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.6160	0.000	1	119.6160	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]HO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]HO)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.6730	0.909	2	119.6730	0.827	2	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CC[6a]O)(H){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.1260	0.184	2	121.1260	0.034	2	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]O)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.8180	0.861	2	119.8180	0.742	2	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.1090	0.134	2	119.3595	0.163	4	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.6100	0.470	2	119.3595	0.163	4	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]O)(H){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.0072	1.087	5	119.0072	1.181	5	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.3760	0.000	1	120.3760	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]O)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.6230	0.000	1	118.5260	1.631	2	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]O)(H){1|O<2>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.4290	0.000	1	118.5260	1.631	2	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O)(H){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.3795	0.489	2	118.3795	0.239	2	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|S<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.0550	0.000	1	118.0550	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CC[6a]O)(H){2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]O){1|C<3>,1|C<4>,1|H<1>}	121.2360	0.000	1	121.2360	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(CC[6a]O)(H){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.5030	0.000	1	118.5030	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]2S[5])(C[5]C[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]2S[5])(C[5]C[5]CH)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.3840	0.000	1	118.3840	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[3]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[3]C[5]H)(CC[6a]O)(H){2|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.2880	0.000	1	119.2880	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(CC[6a]O)(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.7690	0.000	1	119.7690	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O){1|C<3>,2|H<1>}	121.4440	0.000	1	121.4440	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.6155	0.972	2	118.1343	1.280	3	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.1720	0.000	1	118.1343	1.280	3	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CO)(CC[6a]O)(H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.4790	0.000	1	118.4790	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.7530	0.000	1	118.9730	0.344	5	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.5670	0.203	3	118.9730	0.344	5	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.4110	0.000	1	118.9730	0.344	5	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(CC[6a]O)(H){3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	122.4040	0.000	1	122.4040	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.9755	0.388	2	120.1713	0.601	4	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]O)(H){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.3670	1.225	2	120.1713	0.601	4	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)2(CC[6a]O)(H){2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.1160	0.000	1	120.1160	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(CC[6a]O)(H){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8260	0.264	2	118.8260	0.070	2	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[4]O[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[4]O[5]H)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.6650	0.000	1	118.6650	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.5065	0.754	2	119.9028	1.260	6	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.6010	1.243	4	119.9028	1.260	6	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CC[6a]O)(H){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.3080	0.000	1	121.3080	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.0642	0.115	5	120.0642	0.013	5	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CC[6a]O)(H){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8040	0.000	1	118.8040	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CH)(CC[6a]O)(H){3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.1403	0.713	3	120.1403	0.509	3	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]C)(C[5]C[5]HO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]C)(C[5]C[5]HO)(CC[6a]O)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.4560	0.000	1	119.4560	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.2670	0.000	1	120.2670	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]HO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]HO)(CC[6a]O)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.9160	0.000	1	118.9160	0.000	1	119.5689	1.094	75	119.5689	1.094	75	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:2:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(CN)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(CN){2|C<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	122.1550	0.021	2	122.1550	0.000	2	122.0360	0.043	3	121.6820	0.530	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:2:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CC[6a]O)(CN)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CC[6a]O)(CN){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.7980	0.000	1	121.7980	0.000	1	122.0360	0.043	3	121.6820	0.530	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:2:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2N)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(NC)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2N)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(NC){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.6200	0.000	1	120.6200	0.000	1	120.6200	0.000	1	121.6820	0.530	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5,6a]HH)2(CC[6a]O)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5,6a]HH)2(CC[6a]O)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.3180	0.008	2	119.3180	0.000	2	119.2918	3.064	4	119.2918	3.064	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]O)(CCH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]O)(CCH){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.4090	0.000	1	121.4090	0.000	1	119.2918	3.064	4	119.2918	3.064	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(COO){2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[5]O){1|C<3>,2|H<1>}	117.1220	0.000	1	117.1220	0.000	1	119.2918	3.064	4	119.2918	3.064	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:2:	3:3:4:3:	3:3:3:	C[6a]-3:C[5]-4:C-2:	C[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(CC[6a]C){3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	119.9510	0.000	1	119.9510	0.000	1	119.9510	0.000	1	119.9510	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:2:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:N-2:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]N)(H)	C[6a](C[6a]C[6a]H)2(CC[5]N)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]N)(H){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]N){1|C<3>,2|H<1>}	119.0780	0.000	1	119.0780	0.000	1	119.0780	0.000	1	119.0780	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:2:	4:4:3:2:	3:3:3:	C[6a]-3:C[5]-4:N-2:	C[5]-4:C[5]-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2O)(NC)	C[5](C[5]C[5]HH)2(CC[6a]N)(OH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]N)	C(C[6a]C[6a]2)(C[5]C[5]2O)(NC)	C[5](C[5]C[5]HH)2(CC[6a]N)(OH){4|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]N){1|C<3>,2|H<1>}	119.3220	0.000	1	119.3220	0.000	1	119.3220	0.000	1	119.3220	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:3:	3:3:3:4:	3:3:3:	C[6a]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHH)	C[5](C[5]C[5]C)2(CC[6a]C)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHH)	C[5](C[5]C[5]C)2(CC[6a]C)(CH3){2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]C){1|C<3>,2|H<1>}	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:3:	4:3:3:1:	3:3:3:	C[6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	115.4360	0.443	2	115.4360	0.196	2	115.4360	0.196	2	115.4360	0.196	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:3:	4:3:3:3:	3:3:3:	C[6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	119.3960	0.000	1	119.3960	0.000	1	118.2575	2.592	2	118.2575	2.592	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:3:	4:3:3:3:	3:3:3:	C[6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHI)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHI)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	117.1190	0.000	1	117.1190	0.000	1	118.2575	2.592	2	118.2575	2.592	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	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:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CC[6a]C)(H){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	117.5730	0.000	1	117.0830	0.480	2	116.7265	1.178	6	116.2904	2.313	7	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	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:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CC[6a]C)(H){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	116.5930	0.000	1	117.0830	0.480	2	116.7265	1.178	6	116.2904	2.313	7	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	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:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHH)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHH)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CC[6a]C)(H){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	116.0805	0.620	2	116.0805	0.385	2	116.7265	1.178	6	116.2904	2.313	7	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	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:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHH)	C[5](C[5]C[6a]C[5]O)(C[5]N[5]HH)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHH)	C[5](C[5]C[6a]C[5]O)(C[5]N[5]HH)(CC[6a]C)(H){1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	118.3890	0.000	1	117.0160	3.770	2	116.7265	1.178	6	116.2904	2.313	7	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	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:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHH)	C[5](C[5]C[6a]C[5]O)(C[5]N[5]HH)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHH)	C[5](C[5]C[6a]C[5]O)(C[5]N[5]HH)(CC[6a]C)(H){1|S<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	115.6430	0.000	1	117.0160	3.770	2	116.7265	1.178	6	116.2904	2.313	7	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:3:	4:4:3:1:	3:3:3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]2)	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]C[5])(H){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]2){1|C<3>,2|H<1>}	113.6740	0.000	1	113.6740	0.000	1	113.6740	0.000	1	116.2904	2.313	7	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:3:	4:4:3:3:	3:3:3:	C[6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)	C[5](C[5]C[5]HH)2(CC[6a]C)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)	C[5](C[5]C[5]HH)2(CC[6a]C)(COO){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	120.9500	0.000	1	120.9500	0.000	1	120.9500	0.000	1	120.9500	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	3:4:3:	5:4:3:4:	3:3:3:	C[6a]-3:C[5]-4:C-3:	C[5]-5:C[5]-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)	C[5](C[5]C[5]PdCH)(C[5]C[5]PdC)(CC[6a]C)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]C)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)	C[5](C[5]C[5]PdCH)(C[5]C[5]PdC)(CC[6a]C)(CCHH){2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]C){1|C<3>,2|H<1>}	118.3970	0.000	1	118.3970	0.000	1	118.3970	0.000	1	118.3970	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	2:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	O[5]-2:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](O[5]C[5,6,6])(C[5]N[5,6]O)(CC[6a]O)(H)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](O[5]C[5,6,6])(C[5]N[5,6]O)(CC[6a]O)(H){1|N<3>,2|C<4>}	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CC[5]O){1|C<4>,2|C<3>,2|H<1>}	117.5310	0.000	1	117.5310	0.000	1	117.5310	0.000	1	117.5310	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5]-3:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C)(O[5]C[5,5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C)(O[5]C[5,5])(CC[6a]O)(H){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	122.1760	2.164	2	122.1760	4.682	2	122.1760	4.682	2	122.1760	4.682	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:2:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-3:O[5]-2:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CC[6a]O)2	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CC[6a]O)2{2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.2362	0.911	4	120.2362	0.830	4	120.2362	0.830	4	119.8218	1.481	5	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:2:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:O[5]-2:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(O[5]C[5,5])(C[5]N[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[5]O)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(O[5]C[5,5])(C[5]N[5]H)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[5]O){1|C<4>,2|C<3>,2|H<1>}	118.1640	0.000	1	118.1640	0.000	1	118.1640	0.000	1	119.8218	1.481	5	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:3:2:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CC[6a]O){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.1620	0.000	1	119.1620	0.000	1	119.1620	0.000	1	119.5820	0.353	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:3:2:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[5]-3:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CC[6a]O){2|H<1>,2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.0020	0.000	1	120.0020	0.000	1	120.0020	0.000	1	119.5820	0.353	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5])(C[5]C[5]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5])(C[5]C[5]C)(CC[6a]O)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.9590	0.000	1	120.9590	0.000	1	120.9590	0.000	1	121.8670	1.649	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CC[6a]O)(H){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	122.7750	0.000	1	122.7750	0.000	1	122.7750	0.000	1	121.8670	1.649	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:3:3:2:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]O)	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(OH){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]O){1|C<3>,1|H<1>,1|O<2>}	119.6160	0.000	1	119.6160	0.000	1	120.3530	1.086	2	120.3530	1.086	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:3:3:2:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH){1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.0900	0.000	1	121.0900	0.000	1	120.3530	1.086	2	120.3530	1.086	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]C)(CC[6a]O){4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.4770	0.000	1	121.4770	0.000	1	121.4770	0.000	1	120.9405	0.576	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]N[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]N[5]H)(CC[6a]O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.4040	0.000	1	120.4040	0.000	1	120.4040	0.000	1	120.9405	0.576	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:2:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[5]-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CC[6a]O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.4130	0.000	1	120.4130	0.000	1	120.8630	0.405	2	120.8630	0.405	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:2:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[5]-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]HO)(O[5]C[5,5])(CC[6a]O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[5]O)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]HO)(O[5]C[5,5])(CC[6a]O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[5]O){1|C<4>,2|C<3>,2|H<1>}	121.3130	0.000	1	121.3130	0.000	1	120.8630	0.405	2	120.8630	0.405	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	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:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(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]C[5,6]HH)(CC[6a]H)(H)	C[6a](C[6a]C[6a]C[6])(C[6a]C[5,6a]H)(CC[5]H)	C(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]C[5,6]HH)(CC[6a]H)(H){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]C[6])(C[6a]C[5,6a]H)(CC[5]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	117.8980	0.000	1	117.8980	0.000	1	117.8980	0.000	1	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5,5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5,6]C[5,6a]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]O)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[5]O)	C(C[5]C[5,5,6]C[5,6a]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]O)(H){2|C<3>,2|H<1>,3|C<4>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[5]O){1|C<3>,1|H<1>,1|O<2>}	120.7490	0.000	1	120.7490	0.000	1	119.1475	1.198	4	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5,5,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5,6]C[5,6a]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5,6]C[5,6a]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]O)(H){2|C<3>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.6137	0.296	3	118.6137	0.088	3	119.1475	1.198	4	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)(H){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.5170	0.000	1	120.5170	0.000	1	119.6469	1.363	7	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)(H){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.7120	0.000	1	121.7120	0.000	1	119.6469	1.363	7	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.9583	0.822	3	119.0175	0.465	4	119.6469	1.363	7	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.1950	0.000	1	119.0175	0.465	4	119.6469	1.363	7	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.2290	0.000	1	119.2290	0.000	1	119.6469	1.363	7	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:P[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]P[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6,6a]C[6a])(P[5]N[5,6]OO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]P[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6,6a]C[6a])(P[5]N[5,6]OO)(CC[6a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.0200	0.000	1	119.0200	0.000	1	119.0200	0.000	1	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5,5]-3:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H){1|C<4>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.6820	0.000	1	118.7187	0.111	3	118.7187	0.111	3	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5,5]-3:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H){1|H<1>,1|O<1>,1|S<2>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.7370	0.468	2	118.7187	0.111	3	118.7187	0.111	3	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5,5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5,5]CH)(CC[6a]O)(H){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.8510	0.000	1	119.8510	0.000	1	118.9399	1.061	7	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5,5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.9257	1.090	4	118.9257	1.188	4	118.9399	1.061	7	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|S<2>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.5125	1.266	2	118.5125	1.604	2	118.9399	1.061	7	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.2207	2.192	3	118.2207	4.806	3	118.5566	2.310	8	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.0260	0.000	1	118.9557	1.746	4	118.5566	2.310	8	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.5990	1.362	3	118.9557	1.746	4	118.5566	2.310	8	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)(H){1|S<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.9680	0.000	1	117.9680	0.000	1	118.5566	2.310	8	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CH)(CC[6a]O)(H){2|N<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.7660	0.000	1	117.7660	0.000	1	118.7150	0.454	4	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[4,5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[4,5]HH)(CC[6a]O)(H){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.3580	0.000	1	119.3580	0.000	1	118.7150	0.454	4	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5,5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5,5]HH)(CC[6a]O)(H){1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8670	0.000	1	118.8670	0.000	1	118.7150	0.454	4	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5,6]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5,6]HH)(CC[6a]O)(H){1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8690	0.000	1	118.8690	0.000	1	118.7150	0.454	4	118.9453	1.240	35	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)2	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.7820	2.160	2	119.7820	4.663	2	119.7820	4.663	2	120.3283	1.687	6	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]O){4|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.1860	0.000	1	119.1860	0.000	1	119.1860	0.000	1	120.3283	1.687	6	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5a]-3:C[5,5]-4:N[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5,5]C[3x5]O[5]H)(N[5]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]O)	C(C[5]C[5,5]C[5a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5,5]C[3x5]O[5]H)(N[5]C[5]H)(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]O){1|C<3>,2|H<1>}	120.8890	0.000	2	120.8890	0.000	2	120.8890	0.000	2	120.3283	1.687	6	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]O)	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]O){1|H<1>,2|C<3>}	121.4420	0.000	1	121.4420	0.000	1	121.4420	0.000	1	120.3283	1.687	6	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	3:4:3:4:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]O)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]O)(CH3){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.6670	0.000	1	121.6670	0.000	1	121.6670	0.000	1	121.6670	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O)	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CC[6a]O)(H){1|C<2>,1|O<1>,2|C<3>,2|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O){1|C<3>,1|H<1>,1|O<2>}	121.1405	1.251	2	121.1405	1.565	2	119.6000	7.902	3	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	116.5190	0.000	1	116.5190	0.000	1	119.6000	7.902	3	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[6a]O)(H){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.7550	0.000	1	117.7550	0.000	1	117.6795	0.011	2	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5,6])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5,6])(CC[6a]O)(H){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.6040	0.000	1	117.6040	0.000	1	117.6795	0.011	2	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]O)(H){1|C<4>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.4750	0.000	1	118.4750	0.000	1	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]HO)(O[5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]HO)(O[5]C[5])(CC[6a]O)(H){1|C<3>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8545	0.682	2	118.8545	0.466	2	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CC[6a]O)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CC[6a]O)(H){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]O){1|H<1>,2|C<3>}	117.3800	0.000	1	117.3800	0.000	1	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CC[6a]O)(H){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.8320	0.765	3	117.8320	0.585	3	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8252	1.233	5	118.8252	1.520	5	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CC[6a]O)(H){1|N<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.1510	0.000	1	118.6868	0.356	10	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CC[6a]O)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.6352	0.608	9	118.6868	0.356	10	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.7940	0.677	2	117.7940	0.459	2	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.2430	0.000	1	118.2430	0.000	1	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H){1|C<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.2019	0.871	7	117.8651	2.493	9	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.3100	0.000	1	117.8651	2.493	9	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.0630	0.000	1	117.8651	2.493	9	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]O)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.4350	2.178	2	120.4350	4.743	2	118.4317	1.480	36	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CO)(S[5]C[5,6a])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CO)(S[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.5890	0.000	1	118.5890	0.000	1	119.1775	0.693	2	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.7660	0.000	1	119.7660	0.000	1	119.1775	0.693	2	118.5129	1.770	43	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:2:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]CC)(O[5]N[5])(CC[6a]O)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]CC)(O[5]N[5])(CC[6a]O)(OH){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.5110	0.000	1	121.5110	0.000	1	121.5110	0.000	1	121.5110	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:O[5]-2:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(CC[6a]O)2	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(CC[6a]O)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.5020	3.833	2	121.5020	14.688	2	121.5020	14.688	2	120.8371	3.830	7	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]O)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]O)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.3290	0.000	1	119.3290	0.000	1	120.5712	1.764	5	120.8371	3.830	7	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC[6a]O)2	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC[6a]O)2{1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.8817	1.307	4	120.8817	1.709	4	120.5712	1.764	5	120.8371	3.830	7	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:2:3:4:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(CF3)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(CF3){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.1750	0.000	1	121.1750	0.000	1	121.1750	0.000	1	121.1750	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:2:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(CC[6a]O){1|O<1>,4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.3430	0.000	1	120.3430	0.000	1	120.3430	0.000	1	120.3430	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5,6]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5,6]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6])(CC[6a]O)(H){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,1|H<1>,1|O<2>}	118.4490	0.000	1	118.4490	0.000	1	118.4490	0.000	1	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]S)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]S)(CC[6a]O)(H){1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.6310	0.000	1	120.6310	0.000	1	119.2646	1.023	5	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.0635	0.691	2	119.0635	0.477	2	119.2646	1.023	5	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]C)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.5580	0.000	1	118.7825	1.203	2	119.2646	1.023	5	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]C)(CC[6a]O)(H){1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.0070	0.000	1	118.7825	1.203	2	119.2646	1.023	5	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CC[6a]O)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	116.9160	0.000	1	116.9160	0.000	1	117.5505	0.805	2	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(CC[6a]O)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.1850	0.000	1	118.1850	0.000	1	117.5505	0.805	2	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]O)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.1250	0.000	1	118.1250	0.000	1	118.4245	0.179	2	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]O)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(CC[6a]O)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]O){1|C<3>,2|H<1>}	118.7240	0.000	1	118.7240	0.000	1	118.4245	0.179	2	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CC[6a]O)(H){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.3930	0.858	2	121.3930	0.737	2	121.3930	0.737	2	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:N[5,5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,1|S<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.4167	0.023	3	118.4167	0.001	3	118.4167	0.001	3	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.0535	0.716	2	120.1030	0.264	3	120.1030	0.264	3	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H){1|O<1>,3|C<3>,3|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.2020	0.000	1	120.1030	0.264	3	120.1030	0.264	3	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.0420	0.000	1	119.0420	0.000	1	118.5299	0.505	9	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.3980	1.001	2	118.3980	1.003	2	118.5299	0.505	9	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CC[6a]O)(H){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.7510	0.000	1	117.7510	0.000	1	118.5299	0.505	9	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]O)(H){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.3800	0.000	1	119.3800	0.000	1	118.5299	0.505	9	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O)(H){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.5990	0.000	1	117.5990	0.000	1	118.5299	0.505	9	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H){1|O<2>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.0680	0.000	1	118.9955	0.011	2	118.5299	0.505	9	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H){6|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.9230	0.000	1	118.9955	0.011	2	118.5299	0.505	9	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5]H)(CC[6a]O)(H){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.2100	0.000	1	118.2100	0.000	1	118.5299	0.505	9	118.9569	1.306	27	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:2:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]O)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]O)(OH){1|C<4>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.9565	2.215	2	121.9565	4.908	2	121.2830	2.652	4	121.2830	2.652	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:2:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]O)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]O)(OH){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.3950	0.000	1	121.3950	0.000	1	121.2830	2.652	4	121.2830	2.652	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:2:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]O)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]O)(OC){1|C<4>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.8240	0.000	1	119.8240	0.000	1	121.2830	2.652	4	121.2830	2.652	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2C[5,6])(C[5]N[5,6]O)(C[6a]C[6a]2)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2C[5,6])(C[5]N[5,6]O)(C[6a]C[6a]2)(CC[6a]O){1|O<2>,2|H<1>,8|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	122.2700	0.000	1	122.2700	0.000	1	122.2700	0.000	1	121.7840	0.472	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2C[5])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2C[5])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]O){2|H<1>,7|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.2980	0.000	1	121.2980	0.000	1	121.2980	0.000	1	121.7840	0.472	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]O)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH){5|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]O){1|C<3>,2|H<1>}	120.6593	1.220	7	120.6593	1.488	7	120.6593	1.488	7	120.6593	1.488	7	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:2:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[6a]-3:N[6a]-2:C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]O)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|C<4>,1|N<2>,3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]O){1|C<3>,2|H<1>}	117.6620	0.000	1	117.6620	0.000	1	117.6620	0.000	1	117.6620	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[4,5]C[4]2S[5])(C[5]C[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[4,5]C[4]2S[5])(C[5]C[5]CH)(CC[6a]O)(H){1|C<3>,2|H<1>,4|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.9600	0.000	1	120.9600	0.000	1	120.9600	0.000	1	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5,6a]N[5,5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5,6a]N[5,5]C[5])(CC[6a]O)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.3190	0.000	1	120.3190	0.000	1	119.1948	1.396	18	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]2)(CC[6a]O)(H){1|H<1>,1|N<3>,2|C<4>,3|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.6983	0.631	3	120.6983	0.398	3	119.1948	1.396	18	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.6057	0.319	3	118.6057	0.102	3	119.1948	1.396	18	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H){2|H<1>,2|N<3>,2|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.6300	0.000	1	119.6300	0.000	1	119.1948	1.396	18	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.8230	0.000	1	119.5430	3.277	2	119.1948	1.396	18	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H){1|N<3>,1|O<1>,1|S<2>,2|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.2630	0.000	1	119.5430	3.277	2	119.1948	1.396	18	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H){1|H<1>,2|N<3>,2|O<1>,2|O<2>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8513	1.287	3	118.4930	1.080	7	119.1948	1.396	18	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H){1|N<3>,1|O<2>,2|H<1>,2|O<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	116.9900	0.000	1	118.4930	1.080	7	119.1948	1.396	18	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H){1|O<2>,2|H<1>,2|N<3>,2|O<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.6357	0.479	3	118.4930	1.080	7	119.1948	1.396	18	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CC[6a]O)(H){2|H<1>,2|N<3>,2|O<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.1080	0.000	1	119.1080	0.000	1	119.1948	1.396	18	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]CH)(CC[6a]O)(H){1|N<2>,1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.6250	0.000	1	119.6250	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5a]S[5]2)(C[5]C[5,5a]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5a]S[5]2)(C[5]C[5,5a]CH)(CC[6a]O)(H){1|C<3>,1|N<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.6940	0.000	2	118.6940	0.000	2	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[5]H)(CC[6a]O)(H){1|Fe<10>,1|H<1>,1|N<2>,3|C<3>,4|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.3240	0.000	1	119.3240	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]CH)(CC[6a]O)(H){1|H<1>,1|S<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.3270	1.001	2	119.3270	1.003	2	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5]2H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5]2H)(CC[6a]O)(H){1|Fe<10>,1|N<2>,2|H<1>,3|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.7200	0.445	2	119.7200	0.198	2	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H){1|C<4>,1|O<1>,2|H<1>,2|N<3>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.1790	0.000	1	118.1790	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5,5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5,5]CH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8140	0.549	5	118.8140	0.302	5	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8523	1.090	7	118.8523	1.188	7	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.0420	0.000	1	118.2804	0.058	5	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.3400	0.233	4	118.2804	0.058	5	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HO)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	121.0100	0.000	1	121.0100	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.2110	0.000	1	120.2110	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.1320	0.399	2	119.4804	0.391	5	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.1870	0.000	1	119.4804	0.391	5	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.9755	0.764	2	119.4804	0.391	5	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]2H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]2H)(CC[6a]O)(H){1|Fe<10>,1|N<3>,1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.3020	0.000	1	118.3020	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|Cl<1>,1|C<3>,1|H<1>}	118.3330	0.000	1	118.3330	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]O)(H){1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.7560	0.000	1	117.7560	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CC[5]O){1|H<1>,2|C<3>}	121.2520	0.000	1	121.8403	0.417	3	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CC[5]O){1|H<1>,2|C<3>}	122.1345	0.561	2	121.8403	0.417	3	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O){1|C<3>,2|H<1>}	119.9910	0.000	1	119.4975	0.487	2	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O){1|C<3>,2|H<1>}	119.0040	0.000	1	119.4975	0.487	2	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.2433	0.539	4	119.3131	1.085	8	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.4660	0.000	1	119.3131	1.085	8	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.3553	1.827	3	119.3131	1.085	8	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,1|H<1>,1|O<2>}	117.3150	0.000	1	117.3150	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.7210	0.000	1	118.7210	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[5a]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[5a]H)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,1|C<4>,1|H<1>}	119.8690	0.000	1	119.8690	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	117.3980	0.000	1	119.3738	2.100	5	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.8678	1.083	4	119.3738	2.100	5	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]HH)(CC[6a]O)(H){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8210	0.000	1	118.8210	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]C[6a]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]C[6a]H)(CC[6a]O)(H){1|H<1>,2|C<4>,2|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.1935	0.062	2	118.1935	0.004	2	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[5]H)(CC[6a]O)(H){1|Fe<10>,2|C<3>,2|H<1>,4|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8000	0.000	1	118.8000	0.000	1	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[6a]S[5])(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[6a]S[5])(C[5]C[5]HH)(CC[6a]O)(H){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.8750	0.880	4	118.8750	0.774	4	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]S[5]H)(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]S[5]H)(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.5895	0.766	2	120.5895	0.586	2	119.1872	1.215	67	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]O)(H){2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	120.7670	0.000	1	120.7670	0.000	1	119.6090	1.170	3	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]S[6]2)(C[5]C[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]S[6]2)(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	119.4350	0.000	1	119.4350	0.000	1	119.6090	1.170	3	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]O)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(CC[6a]O)(H){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	118.6250	0.000	1	118.6250	0.000	1	119.6090	1.170	3	119.2229	1.248	89	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:2:	3:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-2:	N[5]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	119.7920	0.000	1	119.7920	0.000	1	119.7920	0.000	1	119.7920	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:2:	3:3:3:2:	3:3:3:	C[5]-4:C[6a]-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:C-2:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CC)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CC){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	118.9010	0.000	1	118.9010	0.000	1	118.9010	0.000	1	118.9010	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:2:	3:3:3:4:	3:3:3:	C[5]-4:C[6a]-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CCo2C)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CCo2C){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	118.4030	0.921	2	118.4030	0.848	2	118.4030	0.848	2	118.4030	0.848	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:2:	3:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:N-2:	N[5,5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(NO)	C[5](N[5,5]C[3x5]O[5])(C[5]C[5]HH)(CC[6a]N)(H)	C[6a](C[6a]C[6a]H)2(CC[5]N)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(NO)	C[5](N[5,5]C[3x5]O[5])(C[5]C[5]HH)(CC[6a]N)(H){5|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]N){1|C<3>,2|H<1>}	121.1005	4.610	2	121.1005	21.249	2	121.1005	21.249	2	121.1005	21.249	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:2:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:N-2:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NO)	C[5](C[5]C[6a]C[5]H)(O[5]C[5,5])(CC[6a]N)(H)	C[6a](C[6a]C[6a]H)2(CC[5]N)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NO)	C[5](C[5]C[6a]C[5]H)(O[5]C[5,5])(CC[6a]N)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]N){1|C<3>,2|H<1>}	119.6520	0.000	1	119.6520	0.000	1	119.6520	0.000	1	119.6520	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:2:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:N-2:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NO)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]N)(H)	C[6a](C[6a]C[6a]H)2(CC[5]N)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NO)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]N)(H){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]N){1|C<3>,2|H<1>}	121.1100	1.614	2	121.1100	2.604	2	121.1100	2.604	2	121.1100	2.604	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:2:	4:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:N-2:	C[5]-4:N[5]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a])	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	C[6a](C[6a]C[6a]H)2(CC[5]N)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a])	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]N){1|C<3>,2|H<1>}	121.6780	0.567	2	121.0877	1.206	3	121.0877	1.206	3	121.0877	1.206	3	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:2:	4:3:3:3:	3:3:3:	C[5]-4:C[6a]-3:N-2:	C[5]-4:N[5]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a])	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	C[6a](C[6a]C[6a]H)2(CC[5]N)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a])	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]N){1|C<3>,2|H<1>}	119.9070	0.000	1	121.0877	1.206	3	121.0877	1.206	3	121.0877	1.206	3	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	3:3:2:3:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5]-3:C[6a]-3:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(CC[6a]C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]C)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(CC[6a]C){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]C){1|C<3>,2|H<1>}	121.8880	0.000	1	121.8880	0.000	1	119.5980	3.570	4	119.5980	3.570	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	3:3:2:3:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5]-3:C[6a]-3:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(CC[6a]C){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	118.8347	1.364	3	118.8347	1.859	3	119.5980	3.570	4	119.5980	3.570	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	3:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[6a]C)(H){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	114.2730	0.000	1	114.2730	0.000	1	114.2730	0.000	1	114.2730	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	3:3:3:2:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHH)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHH)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)(OH){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	119.4190	0.000	1	119.4190	0.000	1	116.9500	12.192	2	116.9500	12.192	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	3:3:3:2:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)(OC){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	114.4810	0.000	1	114.4810	0.000	1	116.9500	12.192	2	116.9500	12.192	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	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:C[5]-3:C-3:O-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHH)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)(OMg2)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHH)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)(OMg2){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	121.9040	0.986	2	121.9040	0.972	2	121.9040	0.972	2	121.9040	0.972	2	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	3:4:3:4:	3:3:3:	C[5]-4:C[6a]-3:C-3:	N[5]-3:C[5]-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CHH)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(CC[6a]C)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CHH)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(CC[6a]C)(CH3){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	119.7260	0.000	1	119.7260	0.000	1	119.7260	0.000	1	119.7260	0.000	1	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)	C[5](C[5]C[5]CH)(O[5]N[5])(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)	C[5](C[5]C[5]CH)(O[5]N[5])(CC[6a]C)(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	117.8240	0.000	1	117.8240	0.000	1	116.6518	0.545	5	116.6518	0.545	5	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CC[6a]C)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]C)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CC[6a]C)(H){2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]C){1|H<1>,2|C<3>}	116.8910	0.000	1	116.8910	0.000	1	116.6518	0.545	5	116.6518	0.545	5	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CC[6a]C)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	116.0730	0.000	1	116.0730	0.000	1	116.6518	0.545	5	116.6518	0.545	5	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	4:2:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]C)(H){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	116.2355	0.255	2	116.2355	0.065	2	116.6518	0.545	5	116.6518	0.545	5	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5,6]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CClH)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]O)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CClH)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]O)(CC[6a]C)(H){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	119.8710	0.000	1	119.8710	0.000	1	119.8710	0.000	1	117.3148	8.005	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]C)(H){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	119.5710	0.000	1	119.5710	0.000	1	116.4627	7.651	3	117.3148	8.005	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]C)(H){3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	114.2720	0.000	1	114.2720	0.000	1	116.4627	7.651	3	117.3148	8.005	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	4:3:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]C)(H){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	115.5450	0.000	1	115.5450	0.000	1	116.4627	7.651	3	117.3148	8.005	4	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]C)(H){2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	117.3162	3.143	5	117.3162	9.879	5	116.7823	4.760	10	116.7823	4.760	10	119.2003	2.809	418	119.2332	2.963	455
930	474	643	0:SP2_SP2_SP3	C	C[5]	C[6a]	4:3:3:	4:4:3:1:	3:3:3:	C[5]-4:C[6a]-3:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]C)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]C){1|C<3>,2|H<1>}	116.2484	0.343	5	116.2484	0.118	5	116.7823	4.760	10	116.7823	4.760	10	119.2003	2.809	418	119.2332	2.963	455
930	474	727	0:SP2_SP2_SP3	C	C[5,6]	C[5a]	4:3:1:	4:4:3:1:	3:3:3:	C[5,6]-4:C[5a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]C[5a])(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]C[5a])(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5a]O)(H){1|H<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5,6]O){1|S<4>,3|C<3>}	122.5420	0.000	1	122.5420	0.000	1	122.5420	0.000	1	122.5420	0.000	1	122.5420	0.000	1	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	3:4:1:	4:2:3:1:	3:2:3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5a]O)(H)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5a]O)(H){1|O<1>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O){2|C<3>}	119.1800	0.000	1	119.1800	0.000	1	117.9695	2.931	2	117.9695	2.931	2	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	3:4:1:	4:2:3:1:	3:2:3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5a]O)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	116.7590	0.000	1	116.7590	0.000	1	117.9695	2.931	2	117.9695	2.931	2	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	3:4:1:	4:3:3:1:	3:2:3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5a]O)(H){3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	118.3380	0.000	1	118.3380	0.000	1	118.3380	0.000	1	117.1005	3.063	2	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	3:4:1:	4:3:3:1:	3:2:3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]O)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CC[5a]O)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]O){2|H<1>}	115.8630	0.000	1	115.8630	0.000	1	115.8630	0.000	1	117.1005	3.063	2	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	3:4:1:	4:4:3:1:	3:2:3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5]H)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5]H)(CC[5a]O)(H){5|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	120.3320	0.000	1	120.3320	0.000	1	120.3320	0.000	1	118.2790	8.430	2	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	3:4:1:	4:4:3:1:	3:2:3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[5a]O)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[5]O)	C(C[5a]N[5a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[5a]O)(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[5]O){2|C<3>,2|H<1>}	116.2260	0.000	1	116.2260	0.000	1	116.2260	0.000	1	118.2790	8.430	2	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	3:4:1:	4:4:3:1:	3:3:3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]CO)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O)	C(C[5a]C[5a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]CO)(CC[5a]O)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O){1|H<1>}	118.2670	0.000	1	118.2670	0.000	1	118.2670	0.000	1	118.2670	0.000	1	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	3:4:1:	4:4:3:2:	3:3:3:	C[5a]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]C[5]H)(CC[5a]O)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]C[5]H)(CC[5a]O)(CN){1|C<4>,1|N<3>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O){2|C<3>,2|H<1>}	121.8550	0.000	1	121.8550	0.000	1	121.0220	0.649	3	121.0220	0.649	3	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	3:4:1:	4:4:3:2:	3:3:3:	C[5a]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[5a]O)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[5a]O)(CN){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O){2|C<3>,2|H<1>}	120.6055	0.507	2	120.6055	0.257	2	121.0220	0.649	3	121.0220	0.649	3	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	3:4:3:	4:2:3:1:	3:2:3:	C[5a]-3:C[5]-4:C-3:	C[5]-4:O[5]-2:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CHH)	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CHH)	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CC[5a]C)(H){1|H<1>,1|O<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C){2|H<1>}	115.3090	0.000	1	115.3090	0.000	1	115.3090	0.000	1	115.3090	0.000	1	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	4:3:1:	4:3:3:2:	3:3:3:	C[5]-4:C[5a]-3:O-1:	C[5,6]-4:N[5]-3:C-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[5a]O)(OH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O)	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[5a]O)(OH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O){2|C<3>}	122.3175	1.906	2	122.3175	3.632	2	122.3175	3.632	2	122.3175	3.632	2	118.9228	6.332	14	119.1641	6.753	15
930	474	727	0:SP2_SP2_SP3	C	C[5]	C[5a]	4:3:1:	4:4:3:1:	3:2:3:	C[5]-4:C[5a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5]C[5,6]C[5]H)(C[5a]N[5a]2)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CC[5a]O)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]O)	C(C[5]C[5,6]C[5]H)(C[5a]N[5a]2)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CC[5a]O)(H){1|C<4>,5|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]O){2|H<1>}	116.9440	0.000	1	116.9440	0.000	1	116.9440	0.000	1	116.9440	0.000	1	118.9228	6.332	14	119.1641	6.753	15
930	474	762	0:SP2_SP2_SP3	C	C[5]	C[6]	3:4:1:	4:4:3:1:	3:3:3:	C[6]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(C[5]C[5]2H)(O)	C[5](C[5]C[5a]O[5]H)(C[5]C[6a]N[5]H)(CC[6]O)(H)	C[6](C[6]C[6]H)(N[6]C[6]O)(CC[5]O)	C(C[6]C[6]N[6])(C[5]C[5]2H)(O)	C[5](C[5]C[5a]O[5]H)(C[5]C[6a]N[5]H)(CC[6]O)(H){1|S<2>,4|C<3>}	C[6](C[6]C[6]H)(N[6]C[6]O)(CC[5]O){1|C<3>,2|H<1>}	121.1060	0.000	1	121.1060	0.000	1	121.1060	0.000	1	121.1060	0.000	1	122.2049	5.998	7	122.2049	5.998	7
930	474	762	0:SP2_SP2_SP3	C	C[5]	C[6]	3:4:4:	4:4:3:1:	4:4:3:	C[6]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]C)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]C)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C){2|C<4>,6|H<1>}	122.6900	0.000	1	122.6900	0.000	1	122.6233	0.094	3	122.6233	0.094	3	122.2049	5.998	7	122.2049	5.998	7
930	474	762	0:SP2_SP2_SP3	C	C[5]	C[6]	3:4:4:	4:4:3:1:	4:4:3:	C[6]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]C)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]C)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C){1|O<2>,2|C<4>,5|H<1>}	122.2890	0.000	1	122.5900	0.181	2	122.6233	0.094	3	122.6233	0.094	3	122.2049	5.998	7	122.2049	5.998	7
930	474	762	0:SP2_SP2_SP3	C	C[5]	C[6]	3:4:4:	4:4:3:1:	4:4:3:	C[6]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]C)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]C)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C){2|C<4>,6|H<1>}	122.8910	0.000	1	122.5900	0.181	2	122.6233	0.094	3	122.6233	0.094	3	122.2049	5.998	7	122.2049	5.998	7
930	474	762	0:SP2_SP2_SP3	C	C[5]	C[6]	4:3:1:	4:2:3:1:	4:4:3:	C[5]-4:C[6]-3:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]O[5]H)(C[6]C[6]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6]H)(H)	C[6](C[6]C[6]HH)2(CC[5]H)	C(C[5]C[5]O[5]H)(C[6]C[6]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6]H)(H){1|O<1>,2|C<3>}	C[6](C[6]C[6]HH)2(CC[5]H){1|C<4>,4|H<1>}	126.8370	0.000	1	126.8370	0.000	1	126.8370	0.000	1	126.8370	0.000	1	122.2049	5.998	7	122.2049	5.998	7
930	474	762	0:SP2_SP2_SP3	C	C[5]	C[6]	4:3:1:	4:3:3:4:	4:3:3:	C[5]-4:C[6]-3:O-1:	C[5]-4:C[5]-3:C-3:C-4:	C[6]-4:C[6]-3:C-3:	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CH3)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[5]O)	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CH3){1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[5]O){2|C<4>,3|H<1>}	119.0540	0.000	1	119.0540	0.000	1	119.0540	0.000	1	119.0540	0.000	1	122.2049	5.998	7	122.2049	5.998	7
930	474	762	0:SP2_SP2_SP3	C	C[5]	C[6]	4:3:1:	4:4:3:4:	4:3:3:	C[5]-4:C[6]-3:O-1:	C[5]-4:C[5]-4:C-3:C-4:	C[6]-4:C[6]-3:C-3:	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[5]O)	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3){1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[5]O){2|C<4>,3|H<1>}	120.5670	0.000	1	120.5670	0.000	1	120.5670	0.000	1	120.5670	0.000	1	122.2049	5.998	7	122.2049	5.998	7
930	474	790	0:SP2_SP-NON_SP3	C	C[5]	Cl	4:1:1:	4:2:3:1:	3:	C[5]-4:Cl-1:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(Cl)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CClO)(H)	Cl(CC[5]O)	C(C[5]C[5]O[5]H)(Cl)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CClO)(H){2|C<4>}	Cl(CC[5]O)	110.7565	0.503	2	110.7565	0.253	2	110.7565	0.253	2	110.7565	0.253	2	113.1604	3.060	10	113.1604	3.060	10
930	474	790	0:SP2_SP-NON_SP3	C	C[5]	Cl	4:1:1:	4:4:3:1:	3:	C[5]-4:Cl-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(Cl)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CClO)(H)	Cl(CC[5]O)	C(C[5]C[5]N[5]H)(Cl)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CClO)(H){4|H<1>}	Cl(CC[5]O)	112.6223	0.182	3	112.6223	0.033	3	112.6223	0.033	3	112.6223	0.033	3	113.1604	3.060	10	113.1604	3.060	10
930	474	790	0:SP2_SP-NON_SP3	C	C[5]	Cl	4:2:1:	3:4:3:2:	3:	C[5]-4:N-2:Cl-1:	C[5]-3:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(NC)(Cl)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CClN)(CN)	Cl(CC[5]N)	C(C[5]C[5]2C)(NC)(Cl)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CClN)(CN){1|H<1>,3|C<3>}	Cl(CC[5]N)	113.8155	0.115	2	113.8155	0.013	2	113.8155	0.013	2	113.8155	0.013	2	113.1604	3.060	10	113.1604	3.060	10
930	474	790	0:SP2_SP-NON_SP3	C	C[5]	Cl	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:Cl-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCC)(Cl)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CClC)(H)	Cl(CC[5]C)	C(C[5]C[5]2H)(CCC)(Cl)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CClC)(H){1|C<4>,2|H<1>}	Cl(CC[5]C)	114.7270	2.258	2	114.7270	5.101	2	114.7270	5.101	2	114.7270	5.101	2	113.1604	3.060	10	113.1604	3.060	10
930	474	790	0:SP2_SP-NON_SP3	C	C[5]	Cl	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:Cl-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CC[6a]H)(Cl)	C[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]HH)(CClC)(H)	Cl(CC[5]C)	C(C[5]C[5,6]C[5]H)(CC[6a]H)(Cl)	C[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]HH)(CClC)(H){2|C<3>,2|C<4>,2|O<1>}	Cl(CC[5]C)	115.1390	0.000	1	115.1390	0.000	1	115.1390	0.000	1	115.1390	0.000	1	113.1604	3.060	10	113.1604	3.060	10
930	474	813	0:SP2_SP2_SP3	C	C[5]	N[5a]	3:4:1:	4:3:3:1:	3:2:3:	N[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CN[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[5]O)	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CN[5a]O)(H){1|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[5]O){2|C<3>,2|H<1>}	116.2330	0.000	1	116.2330	0.000	1	116.2330	0.000	1	116.2330	0.000	1	116.2280	0.208	4	116.2280	0.208	4
930	474	813	0:SP2_SP2_SP3	C	C[5]	N[5a]	3:4:1:	4:4:3:1:	3:2:3:	N[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CN[5a]O)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5]O)	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CN[5a]O)(H){2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5]O){2|H<1>}	116.2263	0.559	3	116.2263	0.312	3	116.2263	0.312	3	116.2263	0.312	3	116.2280	0.208	4	116.2280	0.208	4
930	474	818	0:SP2_SP2_SP3	C	C[5,6]	C[5]	4:3:3:	4:4:3:3:	3:3:2:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C[5]-3:C-3:O[5]-2:	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]O[5])(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(CC[5]C)	C[5](C[5]C[5]H)(CC[5,6]C)(O[5]C[5])	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]O[5])(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(CC[5]C){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5]C[5]H)(CC[5,6]C)(O[5]C[5]){1|C<4>,1|O<1>}	128.7970	0.000	1	128.7970	0.000	1	128.7970	0.000	1	128.7970	0.000	1	128.7970	0.000	1	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	3:4:1:	3:3:3:1:	3:4:3:	C[5]-3:C[5]-4:H-1:	C[5]-3:C[5]-3:C-3:H-1:	C[5,5]-3:C[5]-4:C-3:	C(C[5]C[5,5]C[5])(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[5]H)(H)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CC[5]H)	C(C[5]C[5,5]C[5])(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[5]H)(H){2|C<3>}	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CC[5]H){1|C<3>,1|C<4>,2|O<1>}	128.5050	0.000	1	128.5050	0.000	1	128.5050	0.000	1	128.5050	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	3:4:3:	3:3:3:1:	3:3:3:	B[6,6]-3:C[5]-4:C[5]-3:	N[5]-3:N[5]-3:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C(B[6,6]C[6,6]2)(C[5]N[5]2H)(C[5]N[5]2)	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5])(H)	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5])	C(B[6,6]C[6,6]2)(C[5]N[5]2H)(C[5]N[5]2)	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5])(H){2|C<3>}	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5]){2|C<3>}	115.2740	0.000	1	115.2740	0.000	1	115.2740	0.000	1	115.2740	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	3:4:3:	3:3:3:2:	3:3:3:	C[5]-3:C[5]-4:C-3:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2O)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]C)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]C)	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2O)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]C)(OH){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	128.1120	0.000	1	128.1120	0.000	1	128.1120	0.000	1	128.1120	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	3:4:3:	3:3:3:3:	3:3:3:	C[5]-3:C[5]-4:C-3:	C[5,6a]-3:C[5,6a]-3:N-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2N)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6a]H)(CC[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]C)	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2N)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6a]H)(CC[5]C){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	130.2010	0.000	1	130.2010	0.000	1	130.2010	0.000	1	130.2010	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	3:4:3:	4:4:3:1:	4:4:3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]C[5])(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]C[5])(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C[5]){1|S<4>,2|H<1>}	127.0150	0.000	1	127.0150	0.000	1	127.0150	0.000	1	127.0150	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	3:3:3:4:	3:3:3:	C[5]-4:C[5]-3:F-1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5]C)(C[5]C[5,6a]C[5])(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F)(CF3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F)	C(C[5]C[5,6a]C[5]C)(C[5]C[5,6a]C[5])(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F)(CF3){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F){1|C<4>,1|H<1>,2|C<3>}	130.4720	0.249	2	130.4720	0.062	2	130.4720	0.062	2	130.4720	0.062	2	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	3:3:3:4:	4:3:3:	C[5]-4:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H)	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H){1|C<3>,1|O<1>}	126.0010	0.000	1	127.3560	3.672	2	127.3560	3.672	2	127.3560	3.672	2	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	3:3:3:4:	4:3:3:	C[5]-4:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H)	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H){1|C<4>,1|O<1>}	128.7110	0.000	1	127.3560	3.672	2	127.3560	3.672	2	127.3560	3.672	2	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[5]-3:H-1:	B[5]-3:C[5]-4:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]B[5]C[5]H)(C[5]N[5]2)(H)	C[5](B[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(CC[5]H)(H)	C[5](N[5]C[6a]C[5])2(CC[5]H)	C(C[5]B[5]C[5]H)(C[5]N[5]2)(H)	C[5](B[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(CC[5]H)(H){4|C<3>}	C[5](N[5]C[6a]C[5])2(CC[5]H){2|H<1>,4|C<3>}	130.9280	0.000	1	130.9280	0.000	1	130.9280	0.000	1	130.7535	0.061	2	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:C[5]-3:H-1:	N[5]-3:C[5]-4:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]C[5]N[5]H)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[5]H)(H)	C[5](N[5]C[5]C)2(CC[5]H)	C(C[5]C[5]N[5]H)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[5]H)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](N[5]C[5]C)2(CC[5]H){2|C<4>}	130.5790	0.000	1	130.5790	0.000	1	130.5790	0.000	1	130.7535	0.061	2	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	4:2:3:1:	3:2:3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]O[5]H)(C[5]C[5]N[5])(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]H)(H)	C[5](C[5]O[5]O)(N[5]C[5])(CC[5]H)	C(C[5]C[5]O[5]H)(C[5]C[5]N[5])(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]H)(H){2|C<4>}	C[5](C[5]O[5]O)(N[5]C[5])(CC[5]H){1|C<3>}	125.4360	0.000	1	125.4360	0.000	1	125.4360	0.000	1	125.4360	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	4:2:3:1:	4:4:3:	C[5]-4:C[5]-3:Br-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]O[5]H)(C[5]C[5]2)(Br)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[5]Br)(H)	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CC[5]Br)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(Br)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[5]Br)(H){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CC[5]Br){1|C<4>,2|C<3>,4|H<1>}	125.8300	0.000	1	125.8300	0.000	1	125.8300	0.000	1	125.8300	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C(C[5]C[5,5]C[5]H)(C[5]C[5]N[5])(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CC[5]H)(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5]H)	C(C[5]C[5,5]C[5]H)(C[5]C[5]N[5])(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CC[5]H)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5]H){1|C<4>,1|O<1>}	125.1980	0.000	1	125.1980	0.000	1	125.1980	0.000	1	125.1980	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	4:3:3:4:	4:3:3:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2C)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]O)(CH3)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]O)	C(C[5]C[5]2C)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]O)(CH3){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]O){1|C<4>,3|H<1>}	120.8750	0.000	1	120.8750	0.000	1	120.8750	0.000	1	120.8750	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	4:3:3:4:	4:4:3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]H)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H)	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]H)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H){4|H<1>}	131.6497	0.684	3	131.6497	0.469	3	130.9107	1.466	7	130.9107	1.466	7	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	4:3:3:4:	4:4:3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]H)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H)	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]H)(CH3){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H){4|H<1>}	131.6550	0.000	1	131.6550	0.000	1	130.9107	1.466	7	130.9107	1.466	7	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	4:3:3:4:	4:4:3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H)	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H){4|H<1>}	129.2565	0.271	2	129.9237	1.372	3	130.9107	1.466	7	130.9107	1.466	7	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	4:3:3:4:	4:4:3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H)	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H){4|H<1>}	131.2580	0.000	1	129.9237	1.372	3	130.9107	1.466	7	130.9107	1.466	7	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	4:4:3:1:	4:3:3:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2H)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CC[5]O)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5]O)	C(C[5]C[5]2H)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CC[5]O)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5]O){4|H<1>}	119.1580	0.000	1	119.1580	0.000	1	119.1580	0.000	1	119.1580	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:1:	4:4:3:1:	4:4:3:	C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]H)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]H)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]H)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]H){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	127.4720	0.000	1	127.4720	0.000	1	127.4720	0.000	1	127.4720	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	818	0:SP2_SP2_SP3	C	C[5]	C[5]	4:3:3:	3:4:3:3:	3:2:3:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C-3:C-3:	N[5]-3:S[5]-2:C-3:	C(C[5]C[5,6a]C[5]C)(C[5]N[5]S[5])(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO)	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]C)	C(C[5]C[5,6a]C[5]C)(C[5]N[5]S[5])(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO){1|H<1>,1|O<1>,4|C<3>}	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]C){2|C<4>}	120.2880	0.000	1	120.2880	0.000	1	120.2880	0.000	1	120.2880	0.000	1	127.4761	19.547	25	127.5269	18.832	26
930	474	830	0:SP2_SP-NON_SP3	C	C[5]	F	4:1:1:	4:3:3:1:	3:	C[5]-4:F-1:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(F)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CFO)(H)	F(CC[5]O)	C(C[5]C[5]N[5]H)(F)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CFO)(H){1|O<1>,2|H<1>}	F(CC[5]O)	110.6040	0.969	2	110.6040	0.938	2	110.6040	0.938	2	110.6040	0.938	2	112.0754	2.119	5	112.0754	2.119	5
930	474	830	0:SP2_SP-NON_SP3	C	C[5]	F	4:2:1:	3:3:3:2:	3:	C[5]-4:N-2:F-1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(NO)(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFN)(OC)	F(CC[5]N)	C(C[5]C[5,6a]C[5]O)(NO)(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFN)(OC){1|C<4>,1|H<1>,2|C<3>}	F(CC[5]N)	113.4760	0.000	1	113.4760	0.000	1	113.4760	0.000	1	113.4760	0.000	1	112.0754	2.119	5	112.0754	2.119	5
930	474	830	0:SP2_SP-NON_SP3	C	C[5]	F	4:3:1:	3:3:3:4:	3:	C[5]-4:C[5]-3:F-1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C-3:	C(C[5]C[5,6a]C[5]C)(C[5]C[5,6a]C[5])(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F)(CF3)	F(CC[5]2)	C(C[5]C[5,6a]C[5]C)(C[5]C[5,6a]C[5])(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F)(CF3){1|C<4>,1|H<1>,2|C<3>}	F(CC[5]2)	112.8465	0.237	2	112.8465	0.056	2	112.8465	0.056	2	112.8465	0.056	2	112.0754	2.119	5	112.0754	2.119	5
930	474	856	0:SP2_SP2_SP3	C	C[5,5,6]	N[6]	4:3:1:	4:4:2:3:	3:4:3:	C[5,5,6]-4:N[6]-3:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6,6a]-3:C[6]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6,6a]C[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[6]O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6,6a]C[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[6]O){1|C<4>,1|O<1>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5,5,6]O){2|C<3>,2|C<4>,2|H<1>}	119.8760	0.000	1	119.8760	0.000	1	119.8760	0.000	1	119.8760	0.000	1	119.8325	0.004	2	118.0858	1.516	13
930	474	856	0:SP2_SP2_SP3	C	C[5,5,6]	N[6]	4:3:1:	4:4:2:3:	4:4:3:	C[5,5,6]-4:N[6]-3:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6]2)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6]2)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[6]O){1|C<4>,1|O<1>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[5,5,6]O){1|C<4>,4|H<1>}	119.7890	0.000	1	119.7890	0.000	1	119.7890	0.000	1	119.7890	0.000	1	119.8325	0.004	2	118.0858	1.516	13
930	474	856	0:SP2_SP2_SP3	C	C[5]	N[6]	3:4:1:	4:3:3:1:	3:4:3:	N[6]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[5]O)	C(N[6]C[6,6a]C[6])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H){4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[5]O){1|C<4>,2|C<3>,3|H<1>}	117.2160	1.706	2	117.2160	2.909	2	117.2160	2.909	2	117.2160	2.909	2	117.7682	1.097	11	118.0858	1.516	13
930	474	856	0:SP2_SP2_SP3	C	C[5]	N[6]	4:3:1:	3:3:3:1:	4:4:3:	C[5]-4:N[6]-3:O-1:	N[5]-3:C[5]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]H)(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CC[5]O)	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]H)(CN[6]O)(H){1|N<3>,2|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[5]O){1|C<4>,4|H<1>}	117.9020	0.000	1	117.9020	0.000	1	117.9020	0.000	1	117.9020	0.000	1	117.7682	1.097	11	118.0858	1.516	13
930	474	856	0:SP2_SP2_SP3	C	C[5]	N[6]	4:3:1:	3:4:3:1:	3:3:3:	C[5]-4:N[6]-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C(C[5]N[5,6]C[5]H)(N[6]C[6,6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CN[6]O)(H)	N[6](C[6,6a]C[6,6a]C[6a])2(CC[5]O)	C(C[5]N[5,6]C[5]H)(N[6]C[6,6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CN[6]O)(H){1|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])2(CC[5]O){1|S<2>,2|H<1>,4|C<3>}	116.8060	0.000	1	116.8060	0.000	1	116.8060	0.000	1	116.8060	0.000	1	117.7682	1.097	11	118.0858	1.516	13
930	474	856	0:SP2_SP2_SP3	C	C[5]	N[6]	4:3:1:	4:2:3:1:	4:4:3:	C[5]-4:N[6]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]O[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CC[5]O)	C(C[5]C[5]O[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CN[6]O)(H){1|C<3>,1|H<1>,1|O<1>}	N[6](C[6]C[6]HH)2(CC[5]O){1|O<2>,4|H<1>}	119.1940	0.000	1	119.1940	0.000	1	119.1940	0.000	1	119.1940	0.000	1	117.7682	1.097	11	118.0858	1.516	13
930	474	856	0:SP2_SP2_SP3	C	C[5]	N[6]	4:3:1:	4:3:3:1:	4:4:3:	C[5]-4:N[6]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CC[5]O)	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[6]O)(H){1|O<1>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[5]O){1|C<4>,4|H<1>}	118.6305	1.453	2	118.6305	2.112	2	117.8864	1.100	5	117.8864	1.100	5	117.7682	1.097	11	118.0858	1.516	13
930	474	856	0:SP2_SP2_SP3	C	C[5]	N[6]	4:3:1:	4:3:3:1:	4:4:3:	C[5]-4:N[6]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H)	N[6](C[6]Si[6]HH)2(CC[5]O)	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H){4|H<1>}	N[6](C[6]Si[6]HH)2(CC[5]O){1|O<2>,4|C<4>}	117.3903	0.471	3	117.3903	0.222	3	117.8864	1.100	5	117.8864	1.100	5	117.7682	1.097	11	118.0858	1.516	13
930	474	856	0:SP2_SP2_SP3	C	C[5]	N[6]	4:3:1:	4:4:3:1:	4:4:3:	C[5]-4:N[6]-3:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[6]O)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[6]O)(H){4|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[5]O){1|C<4>,4|H<1>}	117.6840	0.000	1	117.6840	0.000	1	117.6840	0.000	1	117.6840	0.000	1	117.7682	1.097	11	118.0858	1.516	13
930	474	863	0:SP2_SP2_SP3	C	C[3x5,3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x5,3x6]-4:O-2:O-1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C[5,5,6]-4:C-3:	C-3:	C(C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C[5,5,6])(OC)(O)	C[3x5,3x6](C[3x5,3x6]C[3,5,5,6]C[3x5,6,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,6]H)(C[5,5,6]C[3x5,6,6]CH)(COO)	O(CC[3x5,3x6]O)	C(C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C[5,5,6])(OC)(O)	C[3x5,3x6](C[3x5,3x6]C[3,5,5,6]C[3x5,6,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,6]H)(C[5,5,6]C[3x5,6,6]CH)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[3x5,3x6]O)	124.8720	0.000	1	124.8720	0.000	1	125.0865	0.092	2	125.0865	0.092	2	125.0865	0.092	2	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[3x5,3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x5,3x6]-4:O-2:O-1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C[5,5,6]-4:C-3:	C-3:	C(C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C[5,5,6])(OC)(O)	C[3x5,3x6](C[3x5,3x6]C[3x5,6,6]C[5,5,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,6]H)(C[5,5,6]C[3x5,6,6]CH)(COO)	O(CC[3x5,3x6]O)	C(C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C[5,5,6])(OC)(O)	C[3x5,3x6](C[3x5,3x6]C[3x5,6,6]C[5,5,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,6]H)(C[5,5,6]C[3x5,6,6]CH)(COO){1|C<4>,7|H<1>}	O(CC[3x5,3x6]O)	125.3010	0.000	1	125.3010	0.000	1	125.0865	0.092	2	125.0865	0.092	2	125.0865	0.092	2	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[3x5,6,6]	O	4:2:1:	4:4:4:3:	3:	C[3x5,6,6]-4:O-2:O-1:	C[3x5,6,6]-4:C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(OC)(O)	C[3x5,6,6](C[3x5,6,6]C[5,5,6]2C)(C[5,5,6]C[3x5,6,6]HH)2(COO)	O(CC[3x5,6,6]O)	C(C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(OC)(O)	C[3x5,6,6](C[3x5,6,6]C[5,5,6]2C)(C[5,5,6]C[3x5,6,6]HH)2(COO){2|C<3>,4|H<1>}	O(CC[3x5,6,6]O)	124.7420	0.000	1	124.7420	0.000	1	124.7420	0.000	1	124.7420	0.000	1	124.7420	0.000	1	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[3x5,6]	O	4:2:1:	4:4:2:3:	3:	C[3x5,6]-4:O-2:O-1:	C[3x5,6,6]-4:C[4,5,5,6]-4:O[5,5]-2:C-3:	C-3:	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(OC)(O)	C[3x5,6](C[3x5,6,6]C[3x5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2H)(O[5,5]C[3x5,6])(COO)	O(CC[3x5,6]O)	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(OC)(O)	C[3x5,6](C[3x5,6,6]C[3x5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2H)(O[5,5]C[3x5,6])(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[3x5,6]O)	122.7030	0.000	1	122.7030	0.000	1	122.7030	0.000	1	122.7225	0.001	2	124.0293	5.124	3	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[3x5,6]	O	4:2:1:	4:4:2:3:	3:	C[3x5,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,5,6]-4:O[5,5]-2:C-3:	C-3:	C(C[3x5,6]C[5,5,6,6]C[5,5,6]O[5,5])(OC)(O)	C[3x5,6](C[5,5,6,6]C[5,6]2C[6])(C[5,5,6]C[5,6]C[5]O)(O[5,5]C[5,5,6])(COO)	O(CC[3x5,6]O)	C(C[3x5,6]C[5,5,6,6]C[5,5,6]O[5,5])(OC)(O)	C[3x5,6](C[5,5,6,6]C[5,6]2C[6])(C[5,5,6]C[5,6]C[5]O)(O[5,5]C[5,5,6])(COO){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	O(CC[3x5,6]O)	122.7420	0.000	1	122.7420	0.000	1	122.7420	0.000	1	122.7225	0.001	2	124.0293	5.124	3	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[3x5,6]	O	4:2:1:	4:4:3:3:	3:	C[3x5,6]-4:O-2:O-1:	C[3,5,5,6]-4:C[4x5]-4:C[5,6]-3:C-3:	C-3:	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(OC)(O)	C[3x5,6](C[3,5,5,6]C[3,5,5,6]P[3,5,5]C)(C[4x5]C[3x5,6]P[5,5]H)(C[5,6]C[5,6]C)(COO)	O(CC[3x5,6]O)	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(OC)(O)	C[3x5,6](C[3,5,5,6]C[3,5,5,6]P[3,5,5]C)(C[4x5]C[3x5,6]P[5,5]H)(C[5,6]C[5,6]C)(COO){1|Mo<6>,4|C<4>}	O(CC[3x5,6]O)	126.6430	0.000	1	126.6430	0.000	1	126.6430	0.000	1	126.6430	0.000	1	124.0293	5.124	3	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[3x5]	O	4:2:1:	4:4:4:3:	3:	C[3x5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-3:	C-3:	C(C[3x5]C[5,5]3)(OC)(O)	C[3x5](C[5,5]C[5,6a]C[5]H)(C[5,5]C[5,6a]N[5]H)(C[5,5]C[5]2H)(COO)	O(CC[3x5]O)	C(C[3x5]C[5,5]3)(OC)(O)	C[3x5](C[5,5]C[5,6a]C[5]H)(C[5,5]C[5,6a]N[5]H)(C[5,5]C[5]2H)(COO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	O(CC[3x5]O)	125.2980	0.000	1	125.2980	0.000	1	125.2980	0.000	1	125.2980	0.000	1	121.0653	14.127	3	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[3x5]	O	4:3:1:	4:3:4:3:	3:	C[3x5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-3:C[5,5]-4:C-3:	C-3:	C(C[3x5]C[5,5]3)(C[6a]C[6a]2)(O)	C[3x5](C[5,5]C[5,6a]O[5]H)(C[5,5]C[5,6a]C[5])(C[5,5]C[5,6a]2C)(CC[6a]O)	O(CC[3x5]C[6a])	C(C[3x5]C[5,5]3)(C[6a]C[6a]2)(O)	C[3x5](C[5,5]C[5,6a]O[5]H)(C[5,5]C[5,6a]C[5])(C[5,5]C[5,6a]2C)(CC[6a]O){5|C<3>}	O(CC[3x5]C[6a])	119.7800	0.000	1	119.7800	0.000	1	119.7800	0.000	1	119.7800	0.000	1	121.0653	14.127	3	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[3x5]	O	4:3:1:	4:4:4:3:	3:	C[3x5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-3:	C-3:	C(C[3x5]C[5,5]3)(C[6a]C[6a]2)(O)	C[3x5](C[5,5]C[5,6a]C[5]H)(C[5,5]C[5,6a]O[5]O)(C[5,5]C[5,6a]2O)(CC[6a]O)	O(CC[3x5]C[6a])	C(C[3x5]C[5,5]3)(C[6a]C[6a]2)(O)	C[3x5](C[5,5]C[5,6a]C[5]H)(C[5,5]C[5,6a]O[5]O)(C[5,5]C[5,6a]2O)(CC[6a]O){1|O<2>,5|C<3>}	O(CC[3x5]C[6a])	118.1180	0.000	1	118.1180	0.000	1	118.1180	0.000	1	118.1180	0.000	1	121.0653	14.127	3	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[4x5,6,6]	O	4:2:1:	4:4:4:3:	3:	C[4x5,6,6]-4:O-2:O-1:	C[4x5,6,6]-4:C[4,3x5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]C[5,5,6])(OC)(O)	C[4x5,6,6](C[4x5,6,6]C[3,5,5,6]C[4,3x5,6]H)(C[4,3x5,6]C[4,3x5,6,6]C[4,5]C)(C[5,5,6]C[3x5,6,6]CH)(COO)	O(CC[4x5,6,6]O)	C(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]C[5,5,6])(OC)(O)	C[4x5,6,6](C[4x5,6,6]C[3,5,5,6]C[4,3x5,6]H)(C[4,3x5,6]C[4,3x5,6,6]C[4,5]C)(C[5,5,6]C[3x5,6,6]CH)(COO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[4x5,6,6]O)	123.4210	0.000	1	123.4210	0.000	1	123.4210	0.000	1	123.4210	0.000	1	123.4210	0.000	1	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,3x6]	O	4:2:1:	4:3:4:3:	3:	C[5,3x6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6,6]-3:C[6,6]-4:C-3:	C-3:	C(C[5,3x6]C[5,5,6,6]C[5,6,6]C[6,6])(OC)(O)	C[5,3x6](C[5,5,6,6]P[5,5,6]C[5,6]H)(C[5,6,6]C[5,5,6]C[6])(C[6,6]C[6]P[6]H)(COO)	O(CC[5,3x6]O)	C(C[5,3x6]C[5,5,6,6]C[5,6,6]C[6,6])(OC)(O)	C[5,3x6](C[5,5,6,6]P[5,5,6]C[5,6]H)(C[5,6,6]C[5,5,6]C[6])(C[6,6]C[6]P[6]H)(COO){2|C<3>,2|H<1>,2|O<2>,2|W<6>,3|C<4>}	O(CC[5,3x6]O)	123.4460	0.000	1	123.4460	0.000	1	123.4460	0.000	1	123.4460	0.000	1	123.4460	0.000	1	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,3x6]	O	4:2:1:	4:4:4:3:	3:	C[5,5,3x6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[5,5,6,6]-4:C-3:	C-3:	C(C[5,5,3x6]C[5,5,6,6]3)(OC)(O)	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(COO)	O(CC[5,5,3x6]O)	C(C[5,5,3x6]C[5,5,6,6]3)(OC)(O)	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(COO){1|N<3>,2|C<3>,8|H<1>}	O(CC[5,5,3x6]O)	123.7085	1.155	2	123.7085	1.333	2	123.4797	0.824	3	123.4797	0.824	3	123.4797	0.824	3	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,3x6]	O	4:2:1:	4:4:4:3:	3:	C[5,5,3x6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[5,5,6,6]-4:C-3:	C-3:	C(C[5,5,3x6]C[5,5,6,6]3)(OC)(O)	C[5,5,3x6](C[5,5,6,6]C[6,6a]C[5,6]O[5,5])2(C[5,5,6,6]C[5,5,6]2C)(COO)	O(CC[5,5,3x6]O)	C(C[5,5,3x6]C[5,5,6,6]3)(OC)(O)	C[5,5,3x6](C[5,5,6,6]C[6,6a]C[5,6]O[5,5])2(C[5,5,6,6]C[5,5,6]2C)(COO){4|H<1>,5|C<3>}	O(CC[5,5,3x6]O)	123.0220	0.000	1	123.0220	0.000	1	123.4797	0.824	3	123.4797	0.824	3	123.4797	0.824	3	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:3:3:	3:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]C)(C[5,6,6]C[5,6]2C)(C[5,6]C[5,6]O)(COO)	O(CC[5,5,6,6]O)	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]C)(C[5,6,6]C[5,6]2C)(C[5,6]C[5,6]O)(COO){2|C<4>,8|H<1>}	O(CC[5,5,6,6]O)	125.8470	0.000	1	125.8470	0.000	1	125.8470	0.000	1	125.8470	0.000	1	124.2556	2.358	11	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:4:3:	3:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,3x6]-4:C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(COO)	O(CC[5,5,6,6]O)	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[5,5,6,6]O)	124.8575	1.353	2	124.2800	1.915	3	124.2800	1.915	3	124.0965	2.311	10	124.2556	2.358	11	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:4:3:	3:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,3x6]-4:C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(COO)	O(CC[5,5,6,6]O)	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(COO){2|H<1>,4|C<3>}	O(CC[5,5,6,6]O)	123.1250	0.000	1	124.2800	1.915	3	124.2800	1.915	3	124.0965	2.311	10	124.2556	2.358	11	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:4:3:	3:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6,6]-4:C-3:	C-3:	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C)2(C[5,5,6,6]C[5,5,6]2H)(COO)	O(CC[5,5,6,6]O)	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C)2(C[5,5,6,6]C[5,5,6]2H)(COO){2|C<3>,2|H<1>,2|O<2>}	O(CC[5,5,6,6]O)	124.9055	0.469	2	124.9055	0.220	2	124.0179	2.804	7	124.0965	2.311	10	124.2556	2.358	11	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:4:3:	3:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6,6]-4:C-3:	C-3:	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])2(C[5,5,6,6]C[5,5,6]2H)(COO)	O(CC[5,5,6,6]O)	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])2(C[5,5,6,6]C[5,5,6]2H)(COO){10|C<3>}	O(CC[5,5,6,6]O)	125.0550	0.000	1	125.0550	0.000	1	124.0179	2.804	7	124.0965	2.311	10	124.2556	2.358	11	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:4:3:	3:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6,6]-4:C-3:	C-3:	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6]O[5,5]H)2(C[5,5,6,6]C[5,5,6]2C)(COO)	O(CC[5,5,6,6]O)	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6]O[5,5]H)2(C[5,5,6,6]C[5,5,6]2C)(COO){2|C<3>,4|H<1>}	O(CC[5,5,6,6]O)	123.3148	1.998	4	123.3148	3.992	4	124.0179	2.804	7	124.0965	2.311	10	124.2556	2.358	11	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:1:1:	4:4:3:3:	3:	C[5,5,6]-4:H-1:O-1:	C[5,5,6]-4:C[5,5,6,6]-4:C[6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5,6,6]C[5,5,6]C[6])(H)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6,6]C[5,6]2C[6])(C[6]C[5,6]H)(CHO)	O(CC[5,5,6]H)	C(C[5,5,6]C[5,5,6,6]C[5,5,6]C[6])(H)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6,6]C[5,6]2C[6])(C[6]C[5,6]H)(CHO){2|O<2>,4|C<4>,6|H<1>}	O(CC[5,5,6]H)	126.0680	0.000	1	126.0680	0.000	1	126.0680	0.000	1	126.0680	0.000	1	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	2:3:3:3:	3:	C[5,5,6]-4:O-2:O-1:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)2(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)2(COO){1|C<3>,1|C<4>,1|O<2>}	O(CC[5,5,6]O)	122.3600	0.000	1	122.3600	0.000	1	122.3600	0.000	1	122.3600	0.000	1	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	3:3:4:3:	3:	C[5,5,6]-4:O-2:O-1:	N[5,6]-3:N[5,6]-3:C[5,5]-4:C-3:	C-3:	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO){1|N<3>,2|O<1>,6|H<1>}	O(CC[5,5,6]O)	121.0890	0.000	1	122.7417	2.568	3	122.7417	2.568	3	122.7417	2.568	3	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	3:3:4:3:	3:	C[5,5,6]-4:O-2:O-1:	N[5,6]-3:N[5,6]-3:C[5,5]-4:C-3:	C-3:	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO){1|O<2>,2|C<4>,2|O<1>,4|H<1>}	O(CC[5,5,6]O)	123.5680	1.020	2	122.7417	2.568	3	122.7417	2.568	3	122.7417	2.568	3	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,5,6]-4:O-2:O-1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(C[5,5,6]C[5,6]2N[5,5])(OC)(O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,6]2N[5,5])(OC)(O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(COO){5|H<1>}	O(CC[5,5,6]O)	124.3760	0.000	1	124.3760	0.000	1	124.3760	0.000	1	124.3760	0.000	1	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:2:3:3:	3:	C[5,5,6]-4:O-2:O-1:	C[3,5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[3,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[3,5,6]C[3,5,6]C[3]C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[3,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[3,5,6]C[3,5,6]C[3]C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[5,5,6]O)	121.6135	1.732	2	121.6135	2.999	2	121.6135	2.999	2	123.0604	1.706	8	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:2:3:3:	3:	C[5,5,6]-4:O-2:O-1:	C[4,5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[4,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[4,5,6]C[4,5,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[4,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[4,5,6]C[4,5,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[5,5,6]O)	122.3270	0.000	1	122.3270	0.000	1	122.3270	0.000	1	123.0604	1.706	8	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:2:3:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]N[5,6]O)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]N[5,6]O)(COO){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	O(CC[5,5,6]O)	124.1203	0.245	3	124.1203	0.060	3	124.1203	0.060	3	123.0604	1.706	8	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:2:3:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(C[5,6]N[5,5,6]O)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(C[5,6]N[5,5,6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5,5,6]O)	122.7230	0.000	1	122.7230	0.000	1	123.2840	0.629	2	123.0604	1.706	8	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:2:3:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](C[5,6]C[5,6,6]HH)(O[5,5]C[5,5,3x6])(C[5,6]N[5,3x6]O)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](C[5,6]C[5,6,6]HH)(O[5,5]C[5,5,3x6])(C[5,6]N[5,3x6]O)(COO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[5,5,6]O)	123.8450	0.000	1	123.8450	0.000	1	123.2840	0.629	2	123.0604	1.706	8	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:3:3:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	O(CC[5,5,6]O)	122.1345	1.674	12	122.1345	2.804	12	122.1345	2.804	12	122.1345	2.804	12	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,5,6]-4:O-2:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:C-3:	C-3:	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[5]N[5]HH)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[5]N[5]HH)(COO){1|S<4>,2|C<3>,3|H<1>}	O(CC[5,5,6]O)	122.5000	0.000	1	122.5000	0.000	1	122.5000	0.000	1	122.5000	0.000	1	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:C-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){3|C<4>}	O(CC[5,5,6]C)	121.2120	0.000	1	121.2120	0.000	1	121.2120	0.000	1	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:C-3:	C-3:	C(C[5,5,6]C[5,5,6]2O[5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5,6]C[5,5,6]O[5]H)(O[5]C[5])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5,6]2O[5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5,6]C[5,5,6]O[5]H)(O[5]C[5])(COO){4|C<4>,4|H<1>}	O(CC[5,5,6]O)	126.2580	0.000	1	126.2580	0.000	1	126.2580	0.000	1	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]CH)(O[5,5]C[3x5,6,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]CH)(O[5,5]C[3x5,6,6])(COO){1|N<3>,2|C<3>,4|C<4>}	O(CC[5,5,6]O)	122.0530	1.465	2	122.0530	2.147	2	123.8745	4.056	14	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(COO){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	O(CC[5,5,6]O)	121.4630	0.000	1	123.2115	3.659	6	123.8745	4.056	14	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(COO){1|N<3>,2|C<3>,4|C<4>}	O(CC[5,5,6]O)	123.5612	1.912	5	123.2115	3.659	6	123.8745	4.056	14	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HO)(O[5,5]C[3x5,6,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HO)(O[5,5]C[3x5,6,6])(COO){1|N<3>,2|C<3>,4|C<4>}	O(CC[5,5,6]O)	124.9605	2.072	4	124.9605	4.294	4	123.8745	4.056	14	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(COO){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(CC[5,5,6]O)	125.5130	0.211	2	125.5130	0.044	2	123.8745	4.056	14	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)	124.1687	2.042	31	124.1687	4.170	31	124.5560	3.494	76	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[3])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[3])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)	126.3920	0.000	1	126.3920	0.000	1	124.5560	3.494	76	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)	124.5713	1.785	14	124.5713	3.186	14	124.5560	3.494	76	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6,6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6,6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)	125.4365	1.191	2	125.4365	1.420	2	124.5560	3.494	76	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)	124.6893	1.569	16	124.6893	2.462	16	124.5560	3.494	76	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)	124.9141	2.034	11	124.9141	4.139	11	124.5560	3.494	76	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(ON)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(ON)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)	126.6810	0.000	1	126.6810	0.000	1	124.5560	3.494	76	124.4345	3.670	92	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,5,6]-4:O-2:O-1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C-3:H-1:	C-3:	C(C[5,5,6]C[3x5,3x6]C[3x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C)(C[3x5,6,6]C[3,5,5,6]C[4x5,6,6]H)(COO)(H)	O(CC[5,5,6]O)	C(C[5,5,6]C[3x5,3x6]C[3x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C)(C[3x5,6,6]C[3,5,5,6]C[4x5,6,6]H)(COO)(H){3|H<1>,4|C<4>}	O(CC[5,5,6]O)	126.7640	0.000	1	126.7640	0.000	1	125.8410	1.704	2	124.9147	2.834	4	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,5,6]-4:O-2:O-1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C-3:H-1:	C-3:	C(C[5,5,6]C[3x5,3x6]C[3x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C)(C[3x5,6,6]C[4x5,6,6]C[5,5,6]H)(COO)(H)	O(CC[5,5,6]O)	C(C[5,5,6]C[3x5,3x6]C[3x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C)(C[3x5,6,6]C[4x5,6,6]C[5,5,6]H)(COO)(H){2|C<4>,5|H<1>}	O(CC[5,5,6]O)	124.9180	0.000	1	124.9180	0.000	1	125.8410	1.704	2	124.9147	2.834	4	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,5,6]-4:O-2:O-1:	C[3x5,6,6]-4:C[4x5,6,6]-4:C-3:H-1:	C-3:	C(C[5,5,6]C[3x5,6,6]C[4x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,6,6]C[4,3x5,6,6]C[3,5,5,6]H)(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]C)(COO)(H)	O(CC[5,5,6]O)	C(C[5,5,6]C[3x5,6,6]C[4x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,6,6]C[4,3x5,6,6]C[3,5,5,6]H)(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]C)(COO)(H){2|H<1>,5|C<4>}	O(CC[5,5,6]O)	125.2860	0.000	1	125.2860	0.000	1	125.2860	0.000	1	124.9147	2.834	4	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,5,6]-4:O-2:O-1:	C[4,5,5,6]-4:C[3x5,6]-4:C-3:H-1:	C-3:	C(C[5,5,6]C[4,5,5,6]C[3x5,6]H)(OC)(O)	C[5,5,6](C[4,5,5,6]C[4,5,5,6]P[4,5]H)(C[3x5,6]C[4,3x5]C[5,6]C)(COO)(H)	O(CC[5,5,6]O)	C(C[5,5,6]C[4,5,5,6]C[3x5,6]H)(OC)(O)	C[5,5,6](C[4,5,5,6]C[4,5,5,6]P[4,5]H)(C[3x5,6]C[4,3x5]C[5,6]C)(COO)(H){1|C<3>,1|O<2>,1|W<6>,3|C<4>}	O(CC[5,5,6]O)	122.6910	0.000	1	122.6910	0.000	1	122.6910	0.000	1	124.9147	2.834	4	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]HH)(C[5,6]O[5,6]O)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]HH)(C[5,6]O[5,6]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5,5,6]O)	123.3640	0.000	1	123.3640	0.000	1	124.5498	0.844	4	124.5136	0.639	5	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,5]C[5,6a]O[5]H)(C[5,6]C[6,6a]C[5]O)(C[5,6]C[5,6a]C[6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,5]C[5,6a]O[5]H)(C[5,6]C[6,6a]C[5]O)(C[5,6]C[5,6a]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[5,5,6]O)	124.6260	0.214	2	124.6260	0.046	2	124.5498	0.844	4	124.5136	0.639	5	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]2)(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]2)(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(COO){5|H<1>}	O(CC[5,5,6]O)	125.5830	0.000	1	125.5830	0.000	1	124.5498	0.844	4	124.5136	0.639	5	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,6]-4:C[5,5]-4:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,6]C[6,6a]C[5]O)(C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6])(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,6]C[6,6a]C[5]O)(C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6])(COO){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(CC[5,5,6]O)	124.3690	0.000	1	124.3690	0.000	1	124.3690	0.000	1	124.5136	0.639	5	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,5,6]-4:O-2:O-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]HH)(C[5]C[6a]N[5]H)(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]HH)(C[5]C[6a]N[5]H)(COO){1|S<4>,3|C<3>,4|H<1>}	O(CC[5,5,6]O)	125.6970	0.000	1	125.6970	0.000	1	125.6970	0.000	1	124.0850	5.197	2	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(C[5,5,6]C[5,5,6,6]C[5,6]2)(OH)(O)	C[5,5,6](C[5,5,6,6]C[5,3x6]2H)(C[5,6]C[5,3x6]HH)2(COO)	O(CC[5,5,6]O)	C(C[5,5,6]C[5,5,6,6]C[5,6]2)(OH)(O)	C[5,5,6](C[5,5,6,6]C[5,3x6]2H)(C[5,6]C[5,3x6]HH)2(COO){3|C<4>,4|H<1>}	O(CC[5,5,6]O)	122.4730	0.000	1	122.4730	0.000	1	122.4730	0.000	1	124.0850	5.197	2	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	3:2:3:3:	3:	C[5,5,6]-4:C[6a]-3:O-1:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(C[6a]C[6a]2)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CC[6a]O)	O(CC[5,5,6]C[6a])	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(C[6a]C[6a]2)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CC[6a]O){2|C<3>,3|H<1>}	O(CC[5,5,6]C[6a])	116.6620	0.000	1	116.6620	0.000	1	116.6620	0.000	1	118.6085	7.578	2	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	3:2:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(N[5]C[5,5,6]S[5])(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CN[5]O)	O(CC[5,5,6]N[5])	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(N[5]C[5,5,6]S[5])(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CN[5]O){2|C<3>,3|H<1>}	O(CC[5,5,6]N[5])	120.5550	0.000	1	120.5550	0.000	1	120.5550	0.000	1	118.6085	7.578	2	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	3:4:2:3:	3:	C[5,5,6]-4:N-3:O-1:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-3:	C-3:	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NCH)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CNO)	O(CC[5,5,6]N)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NCH)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CNO){1|F<1>,2|C<3>,3|H<1>}	O(CC[5,5,6]N)	119.2340	0.000	1	119.2340	0.000	1	119.2340	0.000	1	119.2340	0.000	1	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	3:4:3:3:	3:	C[5,5,6]-4:N-3:O-1:	N[5,5]-3:C[5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(CNO)	O(CC[5,5,6]N)	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(CNO){4|H<1>}	O(CC[5,5,6]N)	120.5460	0.000	1	120.5460	0.000	1	120.5460	0.000	1	119.7300	1.332	2	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	3:4:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,6,6a]-3:N[5,5]-4:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,6,6a]C[5,6]N[5,5])(N[5]C[5,5,6]S[5])(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CN[5]O)	O(CC[5,5,6]N[5])	C(C[5,5,6]C[5,6,6a]C[5,6]N[5,5])(N[5]C[5,5,6]S[5])(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CN[5]O){2|C<3>,3|H<1>}	O(CC[5,5,6]N[5])	118.9140	0.000	1	118.9140	0.000	1	118.9140	0.000	1	119.7300	1.332	2	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:2:3:	3:	C[5,5,6]-4:C-3:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CHH)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CHH)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){1|C<3>,2|C<4>}	O(CC[5,5,6]C)	119.9600	0.000	1	119.9600	0.000	1	119.9600	0.000	1	119.5083	1.865	7	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:2:3:	3:	C[5,5,6]-4:N-3:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(NCH)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CNO)	O(CC[5,5,6]N)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(NCH)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CNO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]N)	120.0780	0.000	1	120.0780	0.000	1	120.3670	0.167	2	119.5083	1.865	7	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:2:3:	3:	C[5,5,6]-4:N-3:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(NN[5]H)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CNO)	O(CC[5,5,6]N)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(NN[5]H)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CNO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]N)	120.6560	0.000	1	120.6560	0.000	1	120.3670	0.167	2	119.5083	1.865	7	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:2:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[5]C[5,6a]C[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[5]O)	O(CC[5,5,6]N[5])	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[5]C[5,6a]C[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[5]O){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]N[5])	120.2945	1.023	2	120.2945	1.047	2	120.2945	1.047	2	119.5083	1.865	7	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:2:3:	3:	C[5,5,6]-4:N[6]-3:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6,6a]C[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[6]O)	O(CC[5,5,6]N[6])	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6,6a]C[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[6]O){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]N[6])	117.4660	0.000	1	117.4660	0.000	1	117.6375	0.059	2	119.5083	1.865	7	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:2:3:	3:	C[5,5,6]-4:N[6]-3:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6]2)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[6]O)	O(CC[5,5,6]N[6])	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6]2)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[6]O){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]N[6])	117.8090	0.000	1	117.8090	0.000	1	117.6375	0.059	2	119.5083	1.865	7	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,5,6]-4:N-3:O-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CNO)	O(CC[5,5,6]N)	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CNO){5|H<1>}	O(CC[5,5,6]N)	117.1770	0.000	1	117.1770	0.000	1	118.6480	4.328	2	119.1754	1.062	8	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,5,6]-4:N-3:O-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]2)(NCH)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CNO)	O(CC[5,5,6]N)	C(C[5,5,6]C[5,5]C[5,6]2)(NCH)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CNO){5|H<1>}	O(CC[5,5,6]N)	120.1190	0.000	1	120.1190	0.000	1	118.6480	4.328	2	119.1754	1.062	8	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,5,6]-4:N-3:O-1:	C[5,6]-4:C[5,6]-4:N[5,5]-3:C-3:	C-3:	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]H)(N[5,5]C[5]2)(CNO)	O(CC[5,5,6]N)	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]H)(N[5,5]C[5]2)(CNO){1|S<4>,2|C<3>,8|H<1>}	O(CC[5,5,6]N)	119.3936	0.761	5	119.3936	0.578	5	119.3512	0.474	6	119.1754	1.062	8	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,5,6]-4:N-3:O-1:	C[5,6]-4:C[5,6]-4:N[5,5]-3:C-3:	C-3:	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](C[5,6]C[5]C[6]H)2(N[5,5]C[5]2)(CNO)	O(CC[5,5,6]N)	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](C[5,6]C[5]C[6]H)2(N[5,5]C[5]2)(CNO){2|C<2>,2|C<3>,8|H<1>}	O(CC[5,5,6]N)	119.1390	0.000	1	119.1390	0.000	1	119.3512	0.474	6	119.1754	1.062	8	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:3:1:	4:4:4:3:	3:	C[5,5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(NHH)(O)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CNO)	O(CC[5,5,6]N)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(NHH)(O)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CNO){1|C<3>,2|C<4>,3|H<1>}	O(CC[5,5,6]N)	119.8140	0.000	1	119.8140	0.000	1	119.8140	0.000	1	119.8140	0.000	1	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:4:1:	3:4:3:3:	3:	C[5,5,6]-4:C-4:O-1:	C[5,6,6a]-3:C[3,5,6]-4:N[5,5]-3:C-3:	C-3:	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(CCO)	O(CC[5,5,6]C)	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(CCO){2|C<3>,3|H<1>}	O(CC[5,5,6]C)	119.0190	0.000	1	119.0190	0.000	1	119.0190	0.000	1	119.0190	0.000	1	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:4:1:	4:2:3:3:	3:	C[5,5,6]-4:C-4:O-1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6,6]N[5]H)(O[5,5]C[5,5,3x6])(C[5,6]N[5,6,6]O)(CCO)	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6,6]N[5]H)(O[5,5]C[5,5,3x6])(C[5,6]N[5,6,6]O)(CCO){1|S<4>,2|C<3>,3|C<4>}	O(CC[5,5,6]C)	118.0330	0.000	1	118.0330	0.000	1	118.0330	0.000	1	118.0330	0.000	1	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:4:1:	4:4:2:3:	3:	C[5,5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]HO)(O[5,6]C[5,6])(CCO)	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]HO)(O[5,6]C[5,6])(CCO){1|C<3>,1|C<4>,6|H<1>}	O(CC[5,5,6]C)	119.0465	0.238	2	119.0465	0.057	2	119.5762	0.189	6	119.5762	0.189	6	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:4:1:	4:4:2:3:	3:	C[5,5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){3|C<4>}	O(CC[5,5,6]C)	119.8410	0.124	4	119.8410	0.015	4	119.5762	0.189	6	119.5762	0.189	6	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:4:1:	4:4:3:3:	3:	C[5,5,6]-4:C-4:O-1:	C[5,6]-4:C[5,5]-4:C[5,6]-3:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(O)	C[5,5,6](C[5,6]C[5,6,6]C[6a]H)(C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6]N)(CCO)	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(O)	C[5,5,6](C[5,6]C[5,6,6]C[6a]H)(C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6]N)(CCO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	O(CC[5,5,6]C)	121.4880	0.000	1	121.4880	0.000	1	121.4880	0.000	1	121.4880	0.000	1	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:4:1:	4:4:4:3:	3:	C[5,5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,6]-4:C-3:	C-3:	C(C[5,5,6]C[5,5,6]2C[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6]N[5,6]H)2(C[5,6]C[5,5,6]C[6a]H)(CCO)	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5,6]2C[5,6])(CH3)(O)	C[5,5,6](C[5,5,6]C[5,5,6]N[5,6]H)2(C[5,6]C[5,5,6]C[6a]H)(CCO){2|C<3>,3|H<1>,5|C<4>}	O(CC[5,5,6]C)	122.1063	0.384	4	122.1063	0.147	4	122.1063	0.147	4	122.1063	0.147	4	123.1836	6.525	164	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:1:1:	3:3:4:3:	3:	C[5,5]-4:H-1:O-1:	C[5,6a]-3:C[5,6a]-3:C[3,5,5]-4:C-3:	C-3:	C(C[5,5]C[3,5,5]C[5,6a]2)(H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(CHO)	O(CC[5,5]H)	C(C[5,5]C[3,5,5]C[5,6a]2)(H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(CHO){3|H<1>,5|C<3>}	O(CC[5,5]H)	123.6080	0.000	1	123.6080	0.000	1	123.6080	0.000	1	123.6080	0.000	1	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:1:1:	4:2:2:3:	3:	C[5,5]-4:O-1:O-1:	C[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]O[5]2)(O)2	C[5,5](C[5,5]C[5,6]O[5]H)(O[5]C[5,6])(O[5]C[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]O[5]2)(O)2	C[5,5](C[5,5]C[5,6]O[5]H)(O[5]C[5,6])(O[5]C[5])(COO){1|O<2>,2|H<1>,3|C<4>}	O(CC[5,5]O)	116.4750	1.768	12	116.4750	3.124	12	116.4750	3.124	12	116.4750	3.124	12	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:1:1:	4:4:4:3:	3:	C[5,5]-4:H-1:O-1:	C[5,5,6]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5,6]C[5]2)(H)(O)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(C[5]C[5]HH)(CHO)	O(CC[5,5]H)	C(C[5,5]C[5,5,6]C[5]2)(H)(O)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(C[5]C[5]HH)(CHO){1|C<4>,1|N<3>,1|O<1>,7|H<1>}	O(CC[5,5]H)	124.6560	0.000	1	124.6560	0.000	1	124.6560	0.000	1	119.7273	23.578	3	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:1:1:	4:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[3,5,5]-4:C[3x5]-4:N-4:C-3:	C-3:	C(C[5,5]C[3,5,5]C[3x5]N)(O)2	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(NH3)(COO)	O(CC[5,5]O)	C(C[5,5]C[3,5,5]C[3x5]N)(O)2	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(NH3)(COO){1|C<3>,5|H<1>}	O(CC[5,5]O)	117.2630	3.274	2	117.2630	10.718	2	117.2630	10.718	2	119.7273	23.578	3	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-3:C[5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5]C[5])(C[5]C[5,5]O)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5]C[5])(C[5]C[5,5]O)(C[5]C[5]HH)(COO){3|C<4>,4|H<1>}	O(CC[5,5]O)	123.0305	0.156	2	123.0305	0.024	2	123.0305	0.024	2	124.2782	1.499	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO){2|H<1>,5|C<3>}	O(CC[5,5]O)	123.6000	0.000	1	124.0715	0.445	2	124.0715	0.445	2	124.2782	1.499	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO){3|H<1>,4|C<3>}	O(CC[5,5]O)	124.5430	0.000	1	124.0715	0.445	2	124.0715	0.445	2	124.2782	1.499	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]S[5])(C[5]C[5,6a]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]S[5])(C[5]C[5,6a]HH)(COO){1|H<1>,2|O<1>,4|C<3>}	O(CC[5,5]O)	122.5760	0.000	1	122.5760	0.000	1	122.0850	0.482	2	124.2782	1.499	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(COO){1|H<1>,3|C<3>,3|O<1>}	O(CC[5,5]O)	121.5940	0.000	1	121.5940	0.000	1	122.0850	0.482	2	124.2782	1.499	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	O(CC[5,5]O)	124.9360	0.192	4	124.9360	0.037	4	124.9414	0.538	11	124.2782	1.499	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	O(CC[5,5]O)	125.0070	0.000	1	125.0070	0.000	1	124.9414	0.538	11	124.2782	1.499	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5,5]O)	125.5127	1.193	3	125.5127	1.422	3	124.9414	0.538	11	124.2782	1.499	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5,5]O)	124.1140	0.253	2	124.1140	0.064	2	124.9414	0.538	11	124.2782	1.499	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	O(CC[5,5]O)	124.8380	0.000	1	124.8380	0.000	1	124.9414	0.538	11	124.2782	1.499	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[3,5,5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]C[3,5,5]C[5,6a]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5,5]C[3,5]2C)(C[5]C[5]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[3,5,5]C[5,6a]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5,5]C[3,5]2C)(C[5]C[5]H)(COO){2|C<3>,4|H<1>}	O(CC[5,5]O)	124.7870	0.000	1	124.7870	0.000	1	124.7870	0.000	1	123.7297	0.548	6	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-3:C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]N[5])(C[5,5]C[5]2H)(C[5]O[5]O)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]N[5])(C[5,5]C[5]2H)(C[5]O[5]O)(COO){2|H<1>,4|C<3>}	O(CC[5,5]O)	124.0720	0.000	1	124.0720	0.000	1	124.0720	0.000	1	123.7297	0.548	6	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5]O)	123.8880	0.000	1	123.8880	0.000	1	123.3798	0.339	4	123.7297	0.548	6	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5]O)	123.4510	0.000	1	123.4510	0.000	1	123.3798	0.339	4	123.7297	0.548	6	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,2|O<1>}	O(CC[5,5]O)	122.5490	0.000	1	123.0900	0.585	2	123.3798	0.339	4	123.7297	0.548	6	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,3|O<1>}	O(CC[5,5]O)	123.6310	0.000	1	123.0900	0.585	2	123.3798	0.339	4	123.7297	0.548	6	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5,6]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5,6]HH)(COO){2|C<4>,3|C<3>}	O(CC[5,5]O)	123.0620	0.000	1	123.0620	0.000	1	123.0620	0.000	1	123.6008	1.396	23	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(COO){2|H<1>,5|C<3>}	O(CC[5,5]O)	122.5100	0.060	4	122.5100	0.004	4	123.0272	1.508	8	123.6008	1.396	23	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO){3|C<3>,4|H<1>}	O(CC[5,5]O)	124.9940	0.000	2	124.9940	0.000	2	123.0272	1.508	8	123.6008	1.396	23	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,6a]C[5,5]C[5])(OC[6])(O)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,6a]C[5,5]C[5])(OC[6])(O)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO){3|C<3>,4|H<1>}	O(CC[5,5]O)	122.0950	0.000	2	122.0950	0.000	2	123.0272	1.508	8	123.6008	1.396	23	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[5,5]O)	125.0100	0.000	1	125.0100	0.000	1	123.9671	1.181	14	123.6008	1.396	23	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,3|H<1>}	O(CC[5,5]O)	123.5037	1.393	3	123.8434	1.325	8	123.9671	1.181	14	123.6008	1.396	23	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|O<1>,2|C<4>,2|H<1>}	O(CC[5,5]O)	124.0472	1.100	5	123.8434	1.325	8	123.9671	1.181	14	123.6008	1.396	23	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]HH)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[5,5]O)	123.9220	0.000	1	123.9220	0.000	1	123.9671	1.181	14	123.6008	1.396	23	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(COO){1|O<2>,2|C<3>,5|H<1>}	O(CC[5,5]O)	122.5670	0.000	1	122.5670	0.000	1	123.9671	1.181	14	123.6008	1.396	23	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]S[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]S[5]HH)(COO){1|C<4>,1|O<1>,3|H<1>}	O(CC[5,5]O)	124.4310	1.062	3	124.4310	1.128	3	123.9671	1.181	14	123.6008	1.396	23	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:2:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(O[5]N[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(O[5]N[5])(COO){1|O<1>,3|C<3>}	O(CC[5,5]O)	125.2090	0.000	1	125.2090	0.000	1	125.4450	0.111	2	125.4450	0.111	2	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:2:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]O)(O[5]C[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]O)(O[5]C[5])(COO){2|C<4>,2|H<1>}	O(CC[5,5]O)	125.6810	0.000	1	125.6810	0.000	1	125.4450	0.111	2	125.4450	0.111	2	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[3x5,6]-4:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5,5]C[3x5,6]C[5]N[5])(OC)(O)	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]O)(N[5]C[5]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[3x5,6]C[5]N[5])(OC)(O)	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]O)(N[5]C[5]H)(COO){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	O(CC[5,5]O)	124.0030	0.000	1	124.0030	0.000	1	124.0030	0.000	1	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5,6]-4:N[5]-3:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	O(CC[5,5]O)	124.0895	0.422	2	124.0895	0.178	2	123.9247	0.171	3	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5,6]-4:N[5]-3:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]H)2(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]H)2(COO){2|C<4>,2|O<1>}	O(CC[5,5]O)	123.5950	0.000	1	123.5950	0.000	1	123.9247	0.171	3	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5,6a]-3:C[5,6a]-3:C-3:	C-3:	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])2(COO)	O(CC[5,5]O)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])2(COO){1|Br<1>,3|H<1>,6|C<3>}	O(CC[5,5]O)	122.8040	0.000	1	122.8040	0.000	1	122.8040	0.000	1	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]O)(C[5]C[5]C)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]O)(C[5]C[5]C)(COO){2|H<1>,3|C<3>}	O(CC[5,5]O)	123.2190	1.117	2	123.2190	1.248	2	123.0190	0.744	3	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]N)(C[5]O[5]O)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]N)(C[5]O[5]O)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[5,5]O)	122.6190	0.000	1	122.6190	0.000	1	123.0190	0.744	3	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(N[5]C[5]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(N[5]C[5]H)(COO){1|H<1>,3|C<3>}	O(CC[5,5]O)	125.4430	0.000	1	125.4430	0.000	1	123.6990	6.083	2	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]C[5]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]C[5]H)(COO){1|C<3>,1|O<1>,3|H<1>}	O(CC[5,5]O)	121.9550	0.000	1	121.9550	0.000	1	123.6990	6.083	2	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]H)(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[5,5]O)	125.7700	0.000	1	125.7700	0.000	1	125.7700	0.000	1	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	O(CC[5,5]O)	122.9620	1.507	22	123.1154	2.790	31	123.1139	2.504	40	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|H<1>,2|O<1>}	O(CC[5,5]O)	123.4903	2.069	9	123.1154	2.790	31	123.1139	2.504	40	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]H)2(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]H)2(COO){2|C<4>,2|O<1>}	O(CC[5,5]O)	123.1088	1.320	9	123.1088	1.742	9	123.1139	2.504	40	123.2424	2.307	51	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	O(CC[5,5]O)	124.2960	0.000	1	124.2960	0.000	1	124.2960	0.000	1	124.1821	1.552	14	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5]N[5,5]H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5]N[5,5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,4|H<1>}	O(CC[5,5]O)	123.6460	1.667	2	123.6460	2.780	2	123.5457	1.420	3	124.1821	1.552	14	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(COO){2|H<1>,5|C<3>}	O(CC[5,5]O)	123.3450	0.000	1	123.3450	0.000	1	123.5457	1.420	3	124.1821	1.552	14	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-4:C[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]N[5]H)(C[5,5]C[5]2)(C[5]S[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]N[5]H)(C[5,5]C[5]2)(C[5]S[5]HH)(COO){1|S<4>,2|C<3>,3|H<1>}	O(CC[5,5]O)	124.1140	0.164	2	124.1140	0.027	2	124.1140	0.027	2	124.1821	1.552	14	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,5]HH)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,5]HH)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|O<1>,2|C<3>,2|C<4>}	O(CC[5,5]O)	123.1305	1.801	2	123.1305	3.244	2	124.4236	2.230	8	124.1821	1.552	14	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)(COO){1|O<1>,4|C<3>,4|H<1>}	O(CC[5,5]O)	125.1825	1.884	2	125.1825	3.551	2	124.4236	2.230	8	124.1821	1.552	14	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	O(CC[5,5]O)	125.6425	0.045	2	125.6425	0.002	2	124.4236	2.230	8	124.1821	1.552	14	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	O(CC[5,5]O)	124.1890	0.000	1	124.1890	0.000	1	124.4236	2.230	8	124.1821	1.552	14	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|C<4>,2|C<3>,3|H<1>,3|O<1>}	O(CC[5,5]O)	123.2890	0.000	1	123.2890	0.000	1	124.4236	2.230	8	124.1821	1.552	14	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:N[5]-2:C-3:	C-3:	C(C[5,5]C[5,5,6]C[5]N[5])(OC)(O)	C[5,5](C[5,5,6]C[5,6]2H)(C[5]N[5]HH)(N[5]N[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5,6]C[5]N[5])(OC)(O)	C[5,5](C[5,5,6]C[5,6]2H)(C[5]N[5]HH)(N[5]N[5])(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[5,5]O)	122.7140	0.266	4	122.7140	0.071	4	122.7140	0.071	4	123.2402	1.386	12	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]CH)(N[5]C[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]CH)(N[5]C[5])(COO){1|H<1>,2|C<3>}	O(CC[5,5]O)	123.3030	0.000	1	123.3030	0.000	1	122.5530	1.125	2	123.2402	1.386	12	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]CH)(N[5]N[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]CH)(N[5]N[5])(COO){1|C<4>,4|H<1>}	O(CC[5,5]O)	121.8030	0.000	1	121.8030	0.000	1	122.5530	1.125	2	123.2402	1.386	12	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,5,6]O[5]H)(C[5]C[5,5,6]HH)(O[5]C[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,5,6]O[5]H)(C[5]C[5,5,6]HH)(O[5]C[5])(COO){2|H<1>,4|C<4>}	O(CC[5,5]O)	124.2570	0.000	1	124.2570	0.000	1	123.8200	1.967	6	123.2402	1.386	12	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C[6a]O)(O[5]C[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C[6a]O)(O[5]C[5])(COO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5,5]O)	123.9975	0.421	2	123.9975	0.177	2	123.8200	1.967	6	123.2402	1.386	12	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]2O)(C[5]O[5]HH)(O[5]C[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]2O)(C[5]O[5]HH)(O[5]C[5])(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5,5]O)	125.5950	0.000	1	125.5950	0.000	1	123.8200	1.967	6	123.2402	1.386	12	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(O[5]C[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(O[5]C[5])(COO){1|O<1>,2|C<4>}	O(CC[5,5]O)	123.7530	0.000	1	123.7530	0.000	1	123.8200	1.967	6	123.2402	1.386	12	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CO)(O[5]C[5])(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CO)(O[5]C[5])(COO){1|O<1>,4|H<1>}	O(CC[5,5]O)	121.3200	0.000	1	121.3200	0.000	1	123.8200	1.967	6	123.2402	1.386	12	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:1:	3:	C[5,5]-4:O-2:O-1:	C[3,5,5]-4:C[3x5]-4:C-3:H-1:	C-3:	C(C[5,5]C[3,5,5]C[3x5]H)(OH)(O)	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(COO)(H)	O(CC[5,5]O)	C(C[5,5]C[3,5,5]C[3x5]H)(OH)(O)	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(COO)(H){1|C<3>,1|N<4>,4|H<1>}	O(CC[5,5]O)	125.3590	0.000	1	125.3590	0.000	1	125.3590	0.000	1	125.3590	0.000	1	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:N[5,5,6]-3:C-3:	C-3:	C(C[5,5]N[5,5,6]C[5,5]2)(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5,6]C[5,6]2)(COO)	O(CC[5,5]O)	C(C[5,5]N[5,5,6]C[5,5]2)(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5,6]C[5,6]2)(COO){2|C<3>,2|C<4>,2|N<3>,2|O<1>,4|H<1>}	O(CC[5,5]O)	123.5040	0.000	1	123.5040	0.000	1	123.5040	0.000	1	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:N[5,5]-3:C-3:	C-3:	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5]C[5]2)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5]C[5]2)(COO){2|N<3>,2|O<1>,4|C<3>,4|H<1>}	O(CC[5,5]O)	125.3353	0.675	3	125.3353	0.456	3	125.3353	0.456	3	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(COO){2|H<1>,3|C<3>}	O(CC[5,5]O)	124.8080	0.000	1	124.8080	0.000	1	125.3728	0.375	5	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	O(CC[5,5]O)	125.7300	0.000	1	125.7300	0.000	1	125.3728	0.375	5	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[5,5]O)	125.8355	0.334	2	125.8355	0.112	2	125.3728	0.375	5	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]H)(COO){1|H<1>,2|C<3>}	O(CC[5,5]O)	124.6550	0.000	1	124.6550	0.000	1	125.3728	0.375	5	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(COO){2|H<1>,5|C<3>}	O(CC[5,5]O)	123.3220	0.000	1	123.3220	0.000	1	123.7522	0.823	6	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]N[5]C)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]N[5]C)(COO){2|C<3>,5|H<1>}	O(CC[5,5]O)	123.6100	0.000	1	123.6100	0.000	1	123.7522	0.823	6	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(N[5]N[5]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(N[5]N[5]H)(COO){1|C<3>,3|H<1>}	O(CC[5,5]O)	123.1510	0.000	1	123.1510	0.000	1	123.7522	0.823	6	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(N[5]N[5]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(N[5]N[5]H)(COO){1|C<3>,3|H<1>}	O(CC[5,5]O)	125.1650	0.000	1	125.1650	0.000	1	123.7522	0.823	6	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]S[5]HH)(N[5]C[5]H)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]S[5]HH)(N[5]C[5]H)(COO){1|C<3>,5|H<1>}	O(CC[5,5]O)	124.5050	0.000	1	124.5050	0.000	1	123.7522	0.823	6	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]N)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]N)(COO){1|O<1>,4|H<1>}	O(CC[5,5]O)	122.7600	0.000	1	122.7600	0.000	1	123.7522	0.823	6	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:	C[5,5]-4:O-2:O-1:	C[5]-4:C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]O[5]O)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]O[5]O)(COO){3|C<3>,3|H<1>}	O(CC[5,5]O)	124.1555	0.146	2	124.1555	0.021	2	124.1555	0.021	2	124.5411	1.063	17	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[3x5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5]C[5]O[5]H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5]C[5]O[5]H)(C[5]C[5]HH)(COO){1|Fe<10>,1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(CC[5,5]O)	124.3230	0.000	1	124.3230	0.000	1	124.2902	0.089	6	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[3x5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	O(CC[5,5]O)	124.0705	0.080	2	124.0705	0.006	2	124.2902	0.089	6	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[3x5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[4]O[5]H)(C[5]C[5,5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[4]O[5]H)(C[5]C[5,5]HH)(COO){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(CC[5,5]O)	124.5325	0.467	2	124.5325	0.218	2	124.2902	0.089	6	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[3x5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,6a]C[5,5]N[5,5])(C[5]C[4]O[5]H)(C[5]C[5,5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,6a]C[5,5]N[5,5])(C[5]C[4]O[5]H)(C[5]C[5,5]HH)(COO){1|N<3>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[5,5]O)	124.2120	0.000	1	124.2120	0.000	1	124.2902	0.089	6	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[4x5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[4x5]C[5]2)(OC)(O)	C[5,5](C[4x5]C[3x5]C[5,5]2)(C[5]C[5,5]HH)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[4x5]C[5]2)(OC)(O)	C[5,5](C[4x5]C[3x5]C[5,5]2)(C[5]C[5,5]HH)(C[5]C[5]HH)(COO){1|C<3>,4|C<4>,6|H<1>}	O(CC[5,5]O)	124.0660	0.000	1	124.0660	0.000	1	124.0660	0.000	1	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]C[5]O)(C[5]C[5,5a]HH)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]C[5]O)(C[5]C[5,5a]HH)(C[5]C[5]HH)(COO){1|C<3>,1|N<3>,4|H<1>}	O(CC[5,5]O)	124.2260	0.081	2	124.2260	0.006	2	124.7862	0.201	9	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]N[5,6]H)(C[5]C[5,6]C[6a]H)(C[5]N[5,5a]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]N[5,6]H)(C[5]C[5,6]C[6a]H)(C[5]N[5,5a]HH)(COO){1|H<1>,2|C<4>,4|C<3>}	O(CC[5,5]O)	124.9645	0.105	2	124.9645	0.011	2	124.7862	0.201	9	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]N[5]H)(C[5]C[6a]O[5]H)(C[5]N[5,5a]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]N[5]H)(C[5]C[6a]O[5]H)(C[5]N[5,5a]HH)(COO){5|C<3>}	O(CC[5,5]O)	125.3080	0.000	1	125.3080	0.000	1	124.7862	0.201	9	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]HH)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]HH)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	O(CC[5,5]O)	124.9170	0.000	1	124.9170	0.000	1	124.7862	0.201	9	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(COO){2|C<3>,6|H<1>}	O(CC[5,5]O)	124.2040	0.000	1	124.2040	0.000	1	124.7862	0.201	9	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)2(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)2(COO){1|C<4>,1|O<2>,3|H<1>}	O(CC[5,5]O)	125.2520	0.000	1	125.2520	0.000	1	124.7862	0.201	9	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO){1|H<1>,1|S<4>,5|C<3>}	O(CC[5,5]O)	125.0140	0.000	1	125.0140	0.000	1	124.7862	0.201	9	124.5552	0.213	16	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	3:3:4:3:	3:	C[5,5]-4:N-3:O-1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,6a]N[5,5]C[5])(NCH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(CNO)	O(CC[5,5]N)	C(C[5,5]C[5,6a]N[5,5]C[5])(NCH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(CNO){1|O<1>,3|C<3>,3|H<1>}	O(CC[5,5]N)	117.3510	0.000	1	117.3510	0.000	1	117.3510	0.000	1	117.3510	0.000	1	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	4:3:3:3:	3:	C[5,5]-4:N-3:O-1:	C[5,5]-4:C[5]-3:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(NCH)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]N)(C[5]N[5]S)(CNO)	O(CC[5,5]N)	C(C[5,5]C[5,5]C[5]2)(NCH)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]N)(C[5]N[5]S)(CNO){1|N<2>,1|S<1>,2|C<4>}	O(CC[5,5]N)	117.8090	0.235	2	117.8090	0.055	2	117.8090	0.055	2	118.9643	4.032	3	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	4:3:3:3:	3:	C[5,5]-4:N-3:O-1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]N[5]2)(NC[6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO)	O(CC[5,5]N)	C(C[5,5]C[5,5]N[5]2)(NC[6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO){2|C<3>,4|H<1>}	O(CC[5,5]N)	121.2750	0.000	1	121.2750	0.000	1	121.2750	0.000	1	118.9643	4.032	3	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	4:4:3:1:	3:	C[5,5]-4:C[6a]-3:O-1:	C[3,5,5]-4:C[3x5]-4:C-3:H-1:	C-3:	C(C[5,5]C[3,5,5]C[3x5]H)(C[6a]C[6a]2)(O)	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CC[6a]O)(H)	O(CC[5,5]C[6a])	C(C[5,5]C[3,5,5]C[3x5]H)(C[6a]C[6a]2)(O)	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CC[6a]O)(H){1|B<6>,1|O<2>,4|H<1>}	O(CC[5,5]C[6a])	121.1140	0.000	1	121.1140	0.000	1	121.1140	0.000	1	121.4998	0.412	4	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	4:4:3:1:	3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[3,5,6]C[5,6]H)2(CC[6a]O)(H)	O(CC[5,5]C[6a])	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[3,5,6]C[5,6]H)2(CC[6a]O)(H){1|C<4>,6|H<1>}	O(CC[5,5]C[6a])	121.2940	0.000	1	121.2940	0.000	1	121.6283	0.519	3	121.4998	0.412	4	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	4:4:3:1:	3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(CC[6a]O)(H)	O(CC[5,5]C[6a])	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(CC[6a]O)(H){2|C<3>,4|H<1>}	O(CC[5,5]C[6a])	122.4550	0.000	1	122.4550	0.000	1	121.6283	0.519	3	121.4998	0.412	4	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	4:4:3:1:	3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(H)	O(CC[5,5]C[6a])	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(H){6|H<1>}	O(CC[5,5]C[6a])	121.1360	0.000	1	121.1360	0.000	1	121.6283	0.519	3	121.4998	0.412	4	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	4:4:3:3:	3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]2C[5])(C[6a]C[6a]2)(O)	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[5,5]C[5]N[5]C)(C[5]O[5]O)(CC[6a]O)	O(CC[5,5]C[6a])	C(C[5,5]C[5,5]2C[5])(C[6a]C[6a]2)(O)	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[5,5]C[5]N[5]C)(C[5]O[5]O)(CC[6a]O){1|C<4>,1|O<1>,1|S<2>,3|C<3>}	O(CC[5,5]C[6a])	117.6570	0.000	1	117.6570	0.000	1	117.6570	0.000	1	117.6570	0.000	1	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	4:4:3:4:	3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:C-4:	C-3:	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH)	O(CC[5,5]C[6a])	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH){8|H<1>}	O(CC[5,5]C[6a])	121.8200	1.336	2	121.8200	1.786	2	121.3367	1.594	3	121.3367	1.594	3	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	4:4:3:4:	3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:C-4:	C-3:	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CH3)	O(CC[5,5]C[6a])	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(O)	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CH3){8|H<1>}	O(CC[5,5]C[6a])	120.3700	0.000	1	120.3700	0.000	1	121.3367	1.594	3	121.3367	1.594	3	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:3:1:	4:4:4:3:	3:	C[5,5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]O)	O(CC[5,5]C[6a])	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,6|H<1>}	O(CC[5,5]C[6a])	119.3110	0.000	1	119.3110	0.000	1	119.3110	0.000	1	119.3110	0.000	1	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:4:1:	4:4:2:3:	3:	C[5,5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(O[5]C[5])(CCO)	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(O[5]C[5])(CCO){1|C<3>,1|S<4>,3|H<1>}	O(CC[5,5]C)	118.4120	0.000	1	118.4120	0.000	1	119.3130	0.714	3	121.2289	2.911	8	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:4:1:	4:4:2:3:	3:	C[5,5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(O[5]C[5,6])(CCO)	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(O[5]C[5,6])(CCO){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	O(CC[5,5]C)	120.0870	0.000	1	120.0870	0.000	1	119.3130	0.714	3	121.2289	2.911	8	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:4:1:	4:4:2:3:	3:	C[5,5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]HH)(O[5]C[5,6])(CCO)	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]HH)(O[5]C[5,6])(CCO){1|C<3>,1|C<4>,4|H<1>}	O(CC[5,5]C)	119.4400	0.000	1	119.4400	0.000	1	119.3130	0.714	3	121.2289	2.911	8	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:4:1:	4:4:2:3:	3:	C[5,5]-4:C-4:O-1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO)	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO){1|O<2>,3|C<4>,5|H<1>}	O(CC[5,5]C)	121.8990	0.000	1	122.3784	0.332	5	122.3784	0.332	5	121.2289	2.911	8	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:4:1:	4:4:2:3:	3:	C[5,5]-4:C-4:O-1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO)	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO){3|C<4>,6|H<1>}	O(CC[5,5]C)	122.5830	0.921	2	122.3784	0.332	5	122.3784	0.332	5	121.2289	2.911	8	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:4:1:	4:4:2:3:	3:	C[5,5]-4:C-4:O-1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-3:	C-3:	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO)	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO){4|C<4>,5|H<1>}	O(CC[5,5]C)	122.4135	0.407	2	122.3784	0.332	5	122.3784	0.332	5	121.2289	2.911	8	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:4:1:	4:4:3:3:	3:	C[5,5]-4:C-4:O-1:	C[3x5,6]-4:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	C[5,5](C[3x5,6]C[5,5,6]O[5,6]C[5])(C[5]C[5,6]HO)(C[5]C[5]H)(CCO)	O(CC[5,5]C)	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	C[5,5](C[3x5,6]C[5,5,6]O[5,6]C[5])(C[5]C[5,6]HO)(C[5]C[5]H)(CCO){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	O(CC[5,5]C)	118.4290	0.973	2	118.4290	0.947	2	118.4290	0.947	2	119.4642	2.638	4	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:4:1:	4:4:3:3:	3:	C[5,5]-4:C-4:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:C-3:	C-3:	C(C[5,5]C[5,5,6]2C[6a])(CH3)(O)	C[5,5](C[5,5,6]C[3,5,6]C[5,6]H)2(C[6a]C[6a]2)(CCO)	O(CC[5,5]C)	C(C[5,5]C[5,5,6]2C[6a])(CH3)(O)	C[5,5](C[5,5,6]C[3,5,6]C[5,6]H)2(C[6a]C[6a]2)(CCO){1|C<4>,2|C<3>,8|H<1>}	O(CC[5,5]C)	121.6570	0.000	1	121.6570	0.000	1	121.6570	0.000	1	119.4642	2.638	4	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,5]	O	4:4:1:	4:4:3:3:	3:	C[5,5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]C[5]H)(CCO)	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]C[5]H)(CCO){1|H<1>,1|O<1>,2|C<4>}	O(CC[5,5]C)	119.3420	0.000	1	119.3420	0.000	1	119.3420	0.000	1	119.4642	2.638	4	122.8822	6.361	200	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6,6]-4:O-1:O-1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-3:	C-3:	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(O)2	C[5,6,6](C[5,6,6]C[6,6]N[5,6]O)(C[5,6]C[5,6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[5,6,6]O)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(O)2	C[5,6,6](C[5,6,6]C[6,6]N[5,6]O)(C[5,6]C[5,6]N[6]H)(C[6]N[6]HH)(COO){3|C<3>,4|C<4>}	O(CC[5,6,6]O)	116.5240	0.836	2	116.5240	0.699	2	116.5240	0.699	2	116.5240	0.699	2	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(OC)(O)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]H)(C[5,6]C[5,5,6]O)(C[6]C[6]HO)(COO)	O(CC[5,6,6]O)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(OC)(O)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]H)(C[5,6]C[5,5,6]O)(C[6]C[6]HO)(COO){2|C<4>,6|H<1>}	O(CC[5,6,6]O)	125.1290	1.239	2	125.1290	1.535	2	125.1290	1.535	2	125.1290	1.535	2	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6,6]-4:O-2:O-1:	C[3x6]-4:C[5,6,6]-4:O[5]-2:C-3:	C-3:	C(C[5,6,6]C[5,6,6]C[3x6]O[5])(OC)(O)	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[5,6,6]C[3x6]O[5]H)(O[5]C[5])(COO)	O(CC[5,6,6]O)	C(C[5,6,6]C[5,6,6]C[3x6]O[5])(OC)(O)	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[5,6,6]C[3x6]O[5]H)(O[5]C[5])(COO){1|Br<1>,1|H<1>,1|N<3>,2|C<3>,2|C<4>}	O(CC[5,6,6]O)	124.5090	0.000	1	124.5090	0.000	1	124.5090	0.000	1	124.0090	1.258	4	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6,6]-4:O-2:O-1:	C[5,3x6]-4:C[6,6]-4:O[5]-2:C-3:	C-3:	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(OC)(O)	C[5,6,6](C[5,3x6]C[5,6a]C[6,6]2)(C[6,6]C[3x6]HH)(O[5]C[5,6a])(COO)	O(CC[5,6,6]O)	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(OC)(O)	C[5,6,6](C[5,3x6]C[5,6a]C[6,6]2)(C[6,6]C[3x6]HH)(O[5]C[5,6a])(COO){1|C<4>,3|C<3>,5|H<1>}	O(CC[5,6,6]O)	124.5635	0.565	2	124.5635	0.319	2	124.5635	0.319	2	124.0090	1.258	4	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-4:O[6]-2:C-3:	C-3:	C(C[5,6,6]C[5,5,6,6]C[5,6]O[6])(OC)(O)	C[5,6,6](C[5,5,6,6]C[5,6,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(O[6]C[6])(COO)	O(CC[5,6,6]O)	C(C[5,6,6]C[5,5,6,6]C[5,6]O[6])(OC)(O)	C[5,6,6](C[5,5,6,6]C[5,6,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(O[6]C[6])(COO){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[5,6,6]O)	122.4000	0.000	1	122.4000	0.000	1	122.4000	0.000	1	124.0090	1.258	4	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6,6]-4:O-2:O-1:	C[4,5,6,6]-4:C[5,5,6,6]-4:C-3:H-1:	C-3:	C(C[5,6,6]C[4,5,6,6]C[5,5,6,6]H)(OC)(O)	C[5,6,6](C[4,5,6,6]C[4,5,5,6]C[4,5,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,5]H)(COO)(H)	O(CC[5,6,6]O)	C(C[5,6,6]C[4,5,6,6]C[5,5,6,6]H)(OC)(O)	C[5,6,6](C[4,5,6,6]C[4,5,5,6]C[4,5,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,5]H)(COO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[5,6,6]O)	125.8560	0.000	1	125.8560	0.000	1	125.8560	0.000	1	125.8560	0.000	1	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6,6]-4:C-3:	C-3:	C(C[5,6,6]C[5,6]2C[6,6])(OC)(O)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]O)(COO)	O(CC[5,6,6]O)	C(C[5,6,6]C[5,6]2C[6,6])(OC)(O)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]O)(COO){1|O<2>,5|C<4>,6|H<1>}	O(CC[5,6,6]O)	125.1430	0.000	2	125.1430	0.000	2	125.1430	0.000	2	125.1430	0.000	2	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6,6]-4:C[6a]-3:O-1:	C[3x5,6,6]-4:C[5,3x6]-4:C-3:H-1:	C-3:	C(C[5,6,6]C[3x5,6,6]C[5,3x6]H)(C[6a]C[6a]2)(O)	C[5,6,6](C[3x5,6,6]C[5,5,3x6]C[4,3x5]H)(C[5,3x6]C[4,5,5,6,6]C[3,6,6]H)(CC[6a]O)(H)	O(CC[5,6,6]C[6a])	C(C[5,6,6]C[3x5,6,6]C[5,3x6]H)(C[6a]C[6a]2)(O)	C[5,6,6](C[3x5,6,6]C[5,5,3x6]C[4,3x5]H)(C[5,3x6]C[4,5,5,6,6]C[3,6,6]H)(CC[6a]O)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	O(CC[5,6,6]C[6a])	120.5535	0.856	2	120.5535	0.733	2	120.9077	0.743	3	120.9077	0.743	3	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6,6]-4:C[6a]-3:O-1:	C[3x5,6,6]-4:C[5,3x6]-4:C-3:H-1:	C-3:	C(C[5,6,6]C[3x5,6,6]C[5,3x6]H)(C[6a]C[6a]2)(O)	C[5,6,6](C[3x5,6,6]C[5,5,3x6]C[4,3x5]H)(C[5,3x6]C[4,5,5,6,6]C[4,6,6]H)(CC[6a]O)(H)	O(CC[5,6,6]C[6a])	C(C[5,6,6]C[3x5,6,6]C[5,3x6]H)(C[6a]C[6a]2)(O)	C[5,6,6](C[3x5,6,6]C[5,5,3x6]C[4,3x5]H)(C[5,3x6]C[4,5,5,6,6]C[4,6,6]H)(CC[6a]O)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	O(CC[5,6,6]C[6a])	121.6160	0.000	1	121.6160	0.000	1	120.9077	0.743	3	120.9077	0.743	3	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:4:1:	4:3:4:3:	3:	C[5,6,6]-4:C-4:O-1:	C[5,5,3x6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	C[5,6,6](C[5,5,3x6]C[5,3x6]O[5,5]O[6])(C[5,6]C[5,5,6]O)(C[6]C[6]CC)(CCO)	O(CC[5,6,6]C)	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	C[5,6,6](C[5,5,3x6]C[5,3x6]O[5,5]O[6])(C[5,6]C[5,5,6]O)(C[6]C[6]CC)(CCO){1|C<3>,1|H<1>,5|C<4>}	O(CC[5,6,6]C)	120.9810	0.000	1	120.9810	0.000	1	120.9810	0.000	1	120.9810	0.000	1	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:4:1:	4:4:2:3:	3:	C[5,6,6]-4:C-4:O-1:	C[5,6,6]-4:C[6,6]-4:O[5,6]-2:C-3:	C-3:	C(C[5,6,6]C[5,6,6]C[6,6]O[5,6])(CH3)(O)	C[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6]C[6,6]HH)(O[5,6]N[5,6])(CCO)	O(CC[5,6,6]C)	C(C[5,6,6]C[5,6,6]C[6,6]O[5,6])(CH3)(O)	C[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6]C[6,6]HH)(O[5,6]N[5,6])(CCO){1|C<3>,3|H<1>,4|C<4>}	O(CC[5,6,6]C)	118.8310	0.000	1	118.8310	0.000	1	118.8310	0.000	1	118.8310	0.000	1	122.3762	10.014	16	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	3:3:2:3:	3:	C[5,6]-4:O-1:O-1:	C[6,6a]-3:N[5,6]-3:S[5]-2:C-3:	C-3:	C(C[5,6]C[6,6a]N[5,6]S[5])(O)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(S[5]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[6,6a]N[5,6]S[5])(O)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(S[5]C[5])(COO){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	O(CC[5,6]O)	115.5580	1.786	2	115.5580	3.190	2	115.5580	3.190	2	115.5580	3.190	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	3:3:4:3:	3:	C[5,6]-4:H-1:O-1:	C[5,6]-3:N[5]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[6]N[5])(H)(O)	C[5,6](C[5,6]C[6,6a]C[5])(N[5]C[6a]C[5])(C[6]N[6]HH)(CHO)	O(CC[5,6]H)	C(C[5,6]C[5,6]C[6]N[5])(H)(O)	C[5,6](C[5,6]C[6,6a]C[5])(N[5]C[6a]C[5])(C[6]N[6]HH)(CHO){1|C<4>,2|H<1>,5|C<3>}	O(CC[5,6]H)	127.9010	0.000	1	127.9010	0.000	1	127.9010	0.000	1	127.9010	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	3:4:4:3:	3:	C[5,6]-4:H-1:O-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6a]C[5,6]C[6])(H)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]N[5]C)(C[6]O[6]HH)(CHO)	O(CC[5,6]H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]N[5]C)(C[6]O[6]HH)(CHO){2|H<1>,4|C<3>}	O(CC[5,6]H)	124.6835	0.424	2	124.6835	0.179	2	124.6835	0.179	2	125.0380	0.467	3	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	3:4:4:3:	3:	C[5,6]-4:H-1:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[6,6a]C[5,6]C[5])(H)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]CH)(CHO)	O(CC[5,6]H)	C(C[5,6]C[6,6a]C[5,6]C[5])(H)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]CH)(CHO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5,6]H)	125.7470	0.000	1	125.7470	0.000	1	125.7470	0.000	1	125.0380	0.467	3	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:2:3:3:	3:	C[5,6]-4:O-1:O-1:	C[5]-4:O[5,6]-2:C[6]-3:C-3:	C-3:	C(C[5,6]O[5,6]C[5]C[6])(O)2	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]O[5,6]C[5]C[6])(O)2	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]O)(COO){1|C<4>,2|C<3>,5|H<1>}	O(CC[5,6]O)	117.7105	0.028	2	117.7105	0.001	2	117.7105	0.001	2	117.7105	0.001	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:3:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,5,6,6]-4:N[5]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6,6]C[6]N[5])(O)2	C[5,6](C[5,5,6,6]C[5,3x6]C[5,6a]C[5,6])(N[5]C[5,6a]H)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6,6]C[6]N[5])(O)2	C[5,6](C[5,5,6,6]C[5,3x6]C[5,6a]C[5,6])(N[5]C[5,6a]H)(C[6]C[6]HH)(COO){1|N<4>,2|C<4>,3|C<3>,4|H<1>}	O(CC[5,6]O)	117.2225	0.906	2	117.2225	0.820	2	117.2225	0.820	2	117.2225	0.820	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:4:2:3:	3:	C[5,6]-4:H-1:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]C[6]O[5])(H)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(O[5]C[5])(CHO)	O(CC[5,6]H)	C(C[5,6]C[5,6]C[6]O[5])(H)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(O[5]C[5])(CHO){1|O<1>,3|C<4>,4|H<1>}	O(CC[5,6]H)	125.4500	0.000	1	125.4500	0.000	1	125.4500	0.000	1	125.4500	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:4:3:1:	3:	C[5,6]-4:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H){4|Cl<1>,1|C<3>}	O(CC[5,6]O)	117.5510	3.789	4	117.5510	14.355	4	117.8174	7.778	12	117.8174	7.778	12	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:4:3:1:	3:	C[5,6]-4:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)	117.8335	3.691	4	117.8335	13.624	4	117.8174	7.778	12	117.8174	7.778	12	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:4:3:1:	3:	C[5,6]-4:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(COO)(H){1|C<4>,5|H<1>}	O(CC[5,6]O)	117.9025	0.783	2	117.9025	0.613	2	117.8174	7.778	12	117.8174	7.778	12	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:4:3:1:	3:	C[5,6]-4:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,3|H<1>}	O(CC[5,6]O)	118.2330	0.601	2	118.2330	0.361	2	117.8174	7.778	12	117.8174	7.778	12	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:4:3:3:	3:	C[5,6]-4:H-1:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(H)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(CHO)	O(CC[5,6]H)	C(C[5,6]C[5,6]C[5]C[6])(H)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(CHO){1|C<3>,1|C<4>,4|H<1>}	O(CC[5,6]H)	123.6400	0.000	2	123.6400	0.000	2	123.6400	0.000	2	123.6400	0.000	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:H-1:O-1:	C[5,5,6,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6,6]C[5]C[6])(H)(O)	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]HH)(CHO)	O(CC[5,6]H)	C(C[5,6]C[5,5,6,6]C[5]C[6])(H)(O)	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]HH)(CHO){2|C<3>,3|C<4>,4|H<1>}	O(CC[5,6]H)	124.4860	0.000	1	124.4860	0.000	1	124.4860	0.000	1	121.6030	28.006	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:H-1:O-1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5]C[6])(H)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CHO)	O(CC[5,6]H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CHO){1|C<4>,2|C<3>,5|H<1>}	O(CC[5,6]H)	126.1020	0.000	1	126.1020	0.000	1	126.1020	0.000	1	121.6030	28.006	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:H-1:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(H)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHO)	O(CC[5,6]H)	C(C[5,6]C[5,6]C[5]C[6])(H)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHO){1|C<3>,2|C<4>,6|H<1>}	O(CC[5,6]H)	127.5660	0.618	2	127.5660	0.382	2	127.5660	0.382	2	121.6030	28.006	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C[5])(O)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C)(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C[5])(O)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C)(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(COO){1|C<4>,1|H<1>,1|N<3>,1|N<4>,4|C<3>}	O(CC[5,6]O)	116.7760	0.965	4	116.7760	0.932	4	116.7760	0.932	4	121.6030	28.006	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	2:2:4:3:	3:	C[5,6]-4:O-2:O-1:	O[5,6]-2:S[6]-2:C[5]-4:C-3:	C-3:	C(C[5,6]O[5,6]C[5]S[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(S[6]C[6,6a])(C[5]C[5]HO)(COO)	O(CC[5,6]O)	C(C[5,6]O[5,6]C[5]S[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(S[6]C[6,6a])(C[5]C[5]HO)(COO){1|C<3>,1|O<2>,3|H<1>}	O(CC[5,6]O)	122.8675	1.863	2	122.8675	3.472	2	122.8675	3.472	2	122.8675	3.472	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	2:4:3:3:	3:	C[5,6]-4:O-2:O-1:	O[5,6]-2:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(C[5]O[5]CH)(C[6]C[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(C[5]O[5]CH)(C[6]C[6]O)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)	124.6070	0.000	1	124.6070	0.000	1	125.1135	0.513	2	125.1135	0.513	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	2:4:3:3:	3:	C[5,6]-4:O-2:O-1:	O[5,6]-2:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]O[5,6]C[5]C[6])(OC[5,6])(O)	C[5,6](O[5,6]C[5,5,6])(C[5]C[5,5]HH)(C[6]C[6]N)(COO)	O(CC[5,6]O)	C(C[5,6]O[5,6]C[5]C[6])(OC[5,6])(O)	C[5,6](O[5,6]C[5,5,6])(C[5]C[5,5]HH)(C[6]C[6]N)(COO){3|C<4>,3|H<1>}	O(CC[5,6]O)	125.6200	0.000	1	125.6200	0.000	1	125.1135	0.513	2	125.1135	0.513	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	2:4:4:3:	3:	C[5,6]-4:O-2:O-1:	O[5,6]-2:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(C[5]O[5]CH)(C[6]C[6]CO)(COO)	O(CC[5,6]O)	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(C[5]O[5]CH)(C[6]C[6]CO)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)	122.2790	0.000	1	122.2790	0.000	1	122.2790	0.000	1	122.2790	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:2:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-3:O[5]-2:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6])(O[5]C[5,6a])(C[6]C[6]CH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6])(O[5]C[5,6a])(C[6]C[6]CH)(COO){3|C<3>,3|H<1>}	O(CC[5,6]O)	123.9760	0.000	1	123.9760	0.000	1	123.9760	0.000	1	123.9760	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:3:3:3:	3:	C[5,6]-4:O-2:O-1:	N[5a,6]-3:C[5,6a]-3:N[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,6a]N[5a,6]N[5,6])(OC)(O)	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6a]N[5a,6]N[5,6])(OC)(O)	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(COO){2|H<1>,3|O<1>,5|C<3>}	O(CC[5,6]O)	123.3560	0.000	1	123.3560	0.000	1	123.3560	0.000	1	123.3560	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-3:	C-3:	C(C[5,6]C[5a,6]N[5,6]C[5])(OC)(O)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5a,6]N[5,6]C[5])(OC)(O)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)	124.5630	0.000	1	124.5630	0.000	1	124.5630	0.000	1	124.5630	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5a,6]-3:C[5,6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5a,6]C[5,6]O[5])(OC)(O)	C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5]C[6]H)(O[5]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5a,6]C[5,6]O[5])(OC)(O)	C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5]C[6]H)(O[5]C[5])(COO){1|C<2>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	O(CC[5,6]O)	123.3180	0.000	1	123.3180	0.000	1	123.3180	0.000	1	122.9365	0.291	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:2:3:	3:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[5]-4:N[6]-2:C-3:	C-3:	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6])(COO)	O(CC[5,6]O)	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6])(COO){1|C<3>,2|H<1>,3|O<1>}	O(CC[5,6]O)	122.5550	0.000	1	122.5550	0.000	1	122.5550	0.000	1	122.9365	0.291	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-3:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]C[5]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]C[5]C)(COO)(H){1|C<4>,2|C<3>,5|H<1>}	O(CC[5,6]O)	126.9280	0.000	1	126.9280	0.000	1	126.9280	0.000	1	126.9280	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6a]-3:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO){1|C<4>,1|N<2>,3|C<3>}	O(CC[5,6]O)	125.2070	0.000	1	124.5715	0.808	2	124.5715	0.808	2	124.5440	1.653	6	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6a]-3:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO){1|C<4>,4|C<3>}	O(CC[5,6]O)	123.9360	0.000	1	124.5715	0.808	2	124.5715	0.808	2	124.5440	1.653	6	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6a]C[5,6]C[6])(OC)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6a]C[5,6]C[6])(OC)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,1|N<2>,7|H<1>}	O(CC[5,6]O)	125.0330	0.000	1	125.0330	0.000	1	125.0330	0.000	1	124.5440	1.653	6	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-3:	C-3:	C(C[5,6]C[6,6a]C[5,6]N[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[6a]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[6,6a]C[5,6]N[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[6a]C[5])(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5,6]O)	126.5380	0.000	1	126.5380	0.000	1	126.5380	0.000	1	124.5440	1.653	6	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[5]-4:N[6]-3:C-3:	C-3:	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6]H)(COO)	O(CC[5,6]O)	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6]H)(COO){1|C<3>,2|H<1>,3|O<1>}	O(CC[5,6]O)	123.3710	0.000	1	123.3710	0.000	1	123.3710	0.000	1	124.5440	1.653	6	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[6]C[6a]C[6]H)(C[5]C[5,6a]O)(COO)	O(CC[5,6]O)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[6]C[6a]C[6]H)(C[5]C[5,6a]O)(COO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	O(CC[5,6]O)	123.1790	0.000	1	123.1790	0.000	1	123.1790	0.000	1	124.5440	1.653	6	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[5,6]N[6,6])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[5,6]N[6,6])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,3|H<1>}	O(CC[5,6]O)	124.4220	0.000	1	124.4220	0.000	1	124.4220	0.000	1	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6a]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6,6a]C[5]C[6])(OH)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6a]C[5]C[6])(OH)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5,6]O)	125.2160	0.000	1	125.2160	0.000	1	125.2160	0.000	1	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,5|H<1>}	O(CC[5,6]O)	124.8040	0.000	1	124.8040	0.000	1	123.6774	0.770	8	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]O)	124.8620	0.000	1	124.8620	0.000	1	123.6774	0.770	8	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)	123.0850	0.000	1	123.0850	0.000	1	123.6774	0.770	8	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]N[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]N[6]HH)(COO){1|S<4>,4|C<3>}	O(CC[5,6]O)	123.4920	0.000	1	123.4920	0.000	1	123.6774	0.770	8	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]O[6]HH)(COO){4|C<3>}	O(CC[5,6]O)	122.8085	0.872	2	122.8085	0.760	2	123.6774	0.770	8	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5,6]O)	123.7795	0.209	2	123.7795	0.044	2	123.6774	0.770	8	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]O)	124.3780	0.041	2	124.3780	0.002	2	124.3780	0.002	2	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[6,6a]C[5,6]C[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5a]N[6]H)(C[5]C[5,5a]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[6,6a]C[5,6]C[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5a]N[6]H)(C[5]C[5,5a]HH)(COO){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	O(CC[5,6]O)	124.1990	0.000	1	124.1990	0.000	1	123.5310	0.892	2	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[6,6a]C[5,6]C[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]O)(C[5]C[5]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[6,6a]C[5,6]C[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]O)(C[5]C[5]HH)(COO){2|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)	122.8630	0.000	1	122.8630	0.000	1	123.5310	0.892	2	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[6a]-3:C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[6a])(OC)(O)	C[5,6](C[6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[6a])(OC)(O)	C[5,6](C[6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(COO){1|Cl<1>,1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O(CC[5,6]O)	123.9960	0.000	1	123.9960	0.000	1	123.9960	0.000	1	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<4>,5|H<1>}	O(CC[5,6]O)	124.1290	0.000	1	124.1290	0.000	1	124.5260	0.315	2	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,7|H<1>}	O(CC[5,6]O)	124.9230	0.000	1	124.9230	0.000	1	124.5260	0.315	2	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]HH)(COO)	O(CC[5,6]O)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,4|H<1>}	O(CC[5,6]O)	125.7180	0.000	1	125.7180	0.000	1	125.7180	0.000	1	124.0912	0.775	18	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:2:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:O[6]-2:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]O[5]O[6])(OC)(O)	C[5,6](C[5,6]C[5,6]CH)(O[6]C[6,6a])(O[5]N[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]O[5]O[6])(OC)(O)	C[5,6](C[5,6]C[5,6]CH)(O[6]C[6,6a])(O[5]N[5])(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5,6]O)	121.8160	0.000	1	121.8160	0.000	1	121.8160	0.000	1	121.8160	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:2:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5]-4:O[5,6]-2:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,5]O[5,6]C[6])(OC)(O)	C[5,6](C[5,5]C[5,5]C[5]O[5])(O[5,6]C[5,5,6])(C[6]C[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5]O[5,6]C[6])(OC)(O)	C[5,6](C[5,5]C[5,5]C[5]O[5])(O[5,6]C[5,5,6])(C[6]C[6]O)(COO){2|C<3>,3|H<1>,4|C<4>}	O(CC[5,6]O)	123.2240	0.000	1	123.2240	0.000	1	123.2240	0.000	1	123.6288	0.096	5	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:2:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:O[5,6]-2:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6,6]O[5,6]C[5])(OC)(O)	C[5,6](C[5,6,6]C[5,6,6]C[6]O[5])(O[5,6]C[5,5,6])(C[5]C[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6]O[5,6]C[5])(OC)(O)	C[5,6](C[5,6,6]C[5,6,6]C[6]O[5])(O[5,6]C[5,5,6])(C[5]C[5]O)(COO){1|O<2>,4|H<1>,5|C<4>}	O(CC[5,6]O)	123.8380	0.000	1	123.8380	0.000	1	123.8380	0.000	1	123.6288	0.096	5	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:2:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5]-4:O[5,6]-2:C[6]-3:C-3:	C-3:	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]O)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5,6]O)	123.7750	0.352	2	123.7750	0.124	2	123.7750	0.124	2	123.6288	0.096	5	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:2:3:3:	3:	C[5,6]-4:O-2:O-1:	C[6]-4:O[5,6]-2:C[5]-3:C-3:	C-3:	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](C[6]C[6]N[5]H)(O[5,6]C[5,6])(C[5]C[5]C)(COO)	O(CC[5,6]O)	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](C[6]C[6]N[5]H)(O[5,6]C[5,6])(C[5]C[5]C)(COO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5,6]O)	123.5320	0.000	1	123.5320	0.000	1	123.5320	0.000	1	123.6288	0.096	5	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]C[6]O[5])(OH)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]H)(O[5]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6]O[5])(OH)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]H)(O[5]C[5])(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]O)	123.4570	0.000	1	123.4570	0.000	1	123.4570	0.000	1	123.4570	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:	C[5,6]-4:N-2:O-1:	C[5,5,6]-4:N[5,5,6]-3:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]N[5,5,6]H)(NC)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,5,6]C[3x5,6]C[5])(CNO)(H)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]N[5,5,6]H)(NC)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,5,6]C[3x5,6]C[5])(CNO)(H){1|C<3>,2|C<4>,5|H<1>}	O(CC[5,6]N)	119.6830	0.000	1	119.6830	0.000	1	119.6830	0.000	1	124.4181	7.554	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO)(H){5|C<3>}	O(CC[5,6]O)	125.9180	0.000	1	125.9180	0.000	1	125.8457	0.460	4	124.4181	7.554	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(COO)(H){1|Re<7>,1|C<3>,1|C<5>,1|H<1>}	O(CC[5,6]O)	126.7710	0.000	1	126.7710	0.000	1	125.8457	0.460	4	124.4181	7.554	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC[5])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC[5])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)	125.3470	0.143	2	125.3470	0.020	2	125.8457	0.460	4	124.4181	7.554	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)	122.6880	0.000	1	122.6880	0.000	1	124.0930	10.304	3	124.4181	7.554	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]O)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]O)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)	121.8250	0.000	1	121.8250	0.000	1	124.0930	10.304	3	124.4181	7.554	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]N[5,6]H)(OC[5,6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]N[5,6]H)(OC[5,6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)	127.7660	0.000	1	127.7660	0.000	1	124.0930	10.304	3	124.4181	7.554	8	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]2C[5])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]O[5])(C[5,6]C[5]O[6])(C[5]C[5]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[5])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]O[5])(C[5,6]C[5]O[6])(C[5]C[5]C)(COO){1|C<2>,1|N<2>,5|C<3>}	O(CC[5,6]O)	123.3010	0.000	1	123.3010	0.000	1	123.3010	0.000	1	124.1944	2.432	5	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]C)(C[6]C[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]C)(C[6]C[6]O)(COO){2|C<3>,3|H<1>}	O(CC[5,6]O)	123.4260	0.000	1	123.4260	0.000	1	124.1225	0.970	2	124.1944	2.432	5	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]C)(C[6]C[6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]C)(C[6]C[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[5,6]O)	124.8190	0.000	1	124.8190	0.000	1	124.1225	0.970	2	124.1944	2.432	5	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:N[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]O[6]O)(N[5]C[5]H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]O[6]O)(N[5]C[5]H)(COO){1|H<1>,5|C<3>}	O(CC[5,6]O)	122.7880	0.000	1	122.7880	0.000	1	122.7880	0.000	1	124.1944	2.432	5	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:3:	3:	C[5,6]-4:O-2:O-1:	C[6,6]-4:C[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[6,6]C[5])(OC)(O)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5]C[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6,6]C[5])(OC)(O)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5]C[5]O)(COO){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	O(CC[5,6]O)	126.6380	0.000	1	126.6380	0.000	1	126.6380	0.000	1	124.1944	2.432	5	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[6a]-3:C[5,6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CH)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5,6]O)	124.1560	0.000	1	124.1560	0.000	1	124.1560	0.000	1	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5]-4:N[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,5]N[5,6]C[6])(OC)(O)	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5]N[5,6]C[6])(OC)(O)	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)	122.6690	0.000	1	122.6690	0.000	1	122.6690	0.000	1	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO){1|S<1>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]O)	124.7460	0.000	1	124.4100	0.226	2	123.5992	1.903	4	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO){2|C<3>,2|C<4>,5|H<1>}	O(CC[5,6]O)	124.0740	0.000	1	124.4100	0.226	2	123.5992	1.903	4	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[5a,6]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[5a,6]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	O(CC[5,6]O)	121.5940	0.000	1	121.5940	0.000	1	123.5992	1.903	4	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]O)	123.9830	0.000	1	123.9830	0.000	1	123.5992	1.903	4	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5,5]H)(C[6]N[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5,5]H)(C[6]N[6]HH)(COO){1|H<1>,1|O<2>,1|S<4>,3|C<3>}	O(CC[5,6]O)	124.9480	0.000	1	124.8540	0.018	2	124.8540	0.018	2	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5,5]H)(C[6]N[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5,5]H)(C[6]N[6]HH)(COO){1|H<1>,1|S<2>,1|S<4>,3|C<3>}	O(CC[5,6]O)	124.7600	0.000	1	124.8540	0.018	2	124.8540	0.018	2	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)(C[5]C[5]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)(C[5]C[5]HH)(COO){1|S<4>,3|H<1>,4|C<3>}	O(CC[5,6]O)	125.4315	0.364	2	125.4315	0.133	2	125.4315	0.133	2	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(N[5]C[6a]N[5])(C[6]O[6]HO)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(N[5]C[6a]N[5])(C[6]O[6]HO)(COO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5,6]O)	125.0220	0.000	1	125.0220	0.000	1	125.0220	0.000	1	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]N[6])(OC)(O)	C[5,6](C[5,6]C[5]O[6]N)(N[6]C[6,6a]H)(C[5]C[5]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]N[6])(OC)(O)	C[5,6](C[5,6]C[5]O[6]N)(N[6]C[6,6a]H)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	O(CC[5,6]O)	124.6910	0.000	1	124.6910	0.000	1	124.6910	0.000	1	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5]-4:C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6,6a]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6,6a]HH)(COO){1|S<4>,3|H<1>,4|C<3>}	O(CC[5,6]O)	122.2380	0.000	1	122.2380	0.000	1	122.4565	0.095	2	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5]-4:C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]O)	122.6750	0.000	1	122.6750	0.000	1	122.4565	0.095	2	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5]-4:N[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(COO)	O(CC[5,6]O)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(COO){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	O(CC[5,6]O)	123.2200	0.000	1	123.2200	0.000	1	123.2200	0.000	1	123.9759	1.488	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[3,6]-4:C[5]-4:O[5,6]-2:C-3:	C-3:	C(C[5,6]C[3,6]O[5,6]C[5])(OC)(O)	C[5,6](C[3,6]C[6,6a]C[3]2)(C[5]C[6a]C[5]H)(O[5,6]C[5,6])(COO)	O(CC[5,6]O)	C(C[5,6]C[3,6]O[5,6]C[5])(OC)(O)	C[5,6](C[3,6]C[6,6a]C[3]2)(C[5]C[6a]C[5]H)(O[5,6]C[5,6])(COO){5|C<3>,6|H<1>}	O(CC[5,6]O)	123.3000	0.000	1	123.3000	0.000	1	123.3000	0.000	1	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]C[5,3x6]C[6]H)(C[6]C[6]HO)(O[5]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]C[5,3x6]C[6]H)(C[6]C[6]HO)(O[5]C[5])(COO){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	O(CC[5,6]O)	123.1885	0.515	2	123.1885	0.266	2	123.9592	1.391	4	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CO)(O[5]C[5,6])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CO)(O[5]C[5,6])(COO){3|C<4>}	O(CC[5,6]O)	123.8550	0.000	1	123.8550	0.000	1	123.9592	1.391	4	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]ClC)(O[5]C[5,6])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]ClC)(O[5]C[5,6])(COO){3|C<4>}	O(CC[5,6]O)	125.6050	0.000	1	125.6050	0.000	1	123.9592	1.391	4	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]2O[5])(OC)(O)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2O[5])(OC)(O)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(COO){1|H<1>,1|O<1>,5|C<4>}	O(CC[5,6]O)	122.4730	0.000	1	122.4730	0.000	1	122.4730	0.000	1	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:N[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(N[5]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(N[5]C[5])(COO){1|C<2>,3|H<1>,4|C<3>}	O(CC[5,6]O)	122.5670	0.000	1	122.5670	0.000	1	122.7440	0.063	2	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:N[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6]CH)(N[5]N[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6]CH)(N[5]N[5])(COO){2|C<4>,4|H<1>}	O(CC[5,6]O)	122.9210	0.000	1	122.9210	0.000	1	122.7440	0.063	2	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]CoH)(O[5]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]CoH)(O[5]C[5])(COO){2|H<1>,3|C<4>}	O(CC[5,6]O)	125.9440	0.000	1	125.9440	0.000	1	122.9214	5.187	7	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]FF)(O[5]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]FF)(O[5]C[5])(COO){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	O(CC[5,6]O)	120.5857	0.116	3	120.5857	0.013	3	122.9214	5.187	7	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]C[6]O[5])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6]O[5])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[5,6]O)	124.2497	0.388	3	124.2497	0.151	3	122.9214	5.187	7	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:	C[5,6]-4:O-2:O-1:	C[6]-4:C[5,6]-4:N[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]O[5]O[6]C)(N[5]C[5])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]O[5]O[6]C)(N[5]C[5])(COO){1|H<1>,4|C<3>}	O(CC[5,6]O)	123.9440	0.000	1	123.9440	0.000	1	123.9440	0.000	1	123.2182	2.647	16	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:N-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CNO)(H)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CNO)(H){1|C<3>,4|H<1>}	O(CC[5,6]N)	123.5330	0.000	1	123.5330	0.000	1	123.5330	0.000	1	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[3x5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[3x5,6]C[5,6]H)(OC)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[3x5,6]C[5,6]H)(OC)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]CH)(COO)(H){2|C<3>,2|C<4>}	O(CC[5,6]O)	124.8090	0.000	1	124.8090	0.000	1	124.8090	0.000	1	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[5,6]O)	125.2750	0.989	6	125.2594	1.339	15	125.1273	3.218	23	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(CC[5,6]O)	126.3690	0.000	1	125.2594	1.339	15	125.1273	3.218	23	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5,6]O)	125.1090	1.333	8	125.2594	1.339	15	125.1273	3.218	23	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5,6]C[3x5,6]C[5]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5,6]C[3x5,6]C[5]H)(COO)(H){2|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]O)	126.7990	0.000	1	126.7990	0.000	1	125.1273	3.218	23	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,6]S[5,5]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,6]S[5,5]C)(COO)(H){2|N<3>,2|O<1>,3|C<3>}	O(CC[5,6]O)	126.4470	0.000	1	126.4470	0.000	1	125.1273	3.218	23	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]N[3x5,6]C[6a]C[5])(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]N[3x5,6]C[6a]C[5])(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){2|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)	126.3520	0.000	1	126.3520	0.000	1	125.1273	3.218	23	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	O(CC[5,6]O)	123.7590	0.000	1	125.3635	5.149	2	125.1273	3.218	23	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(COO)(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	O(CC[5,6]O)	126.9680	0.000	1	125.3635	5.149	2	125.1273	3.218	23	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[5,6]O)	118.9440	0.000	1	118.9440	0.000	1	125.1273	3.218	23	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[5,6]O)	124.8840	1.459	2	124.8840	2.130	2	125.1273	3.218	23	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(COO)(H){2|C<4>,2|N<3>,3|H<1>}	O(CC[5,6]O)	125.6155	0.538	2	125.6155	0.290	2	125.6155	0.290	2	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]O)	127.1197	0.337	3	127.1197	0.114	3	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,1|O<2>,4|H<1>}	O(CC[5,6]O)	125.3050	0.460	2	125.3050	0.211	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]CH)(COO)(H){1|C<2>,3|C<3>,3|H<1>}	O(CC[5,6]O)	125.2750	0.000	1	125.2750	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H){4|Cl<1>,1|C<3>}	O(CC[5,6]O)	125.4150	0.000	1	125.4150	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]HH)(COO)(H){1|Cl<1>,1|C<4>,1|O<1>,2|O<2>}	O(CC[5,6]O)	124.9700	0.000	2	124.9700	0.000	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(COO)(H){1|Br<1>,1|C<4>,4|H<1>}	O(CC[5,6]O)	123.7670	0.000	1	123.7670	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)	126.6076	1.209	5	126.6076	1.462	5	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){2|C<4>,4|H<1>}	O(CC[5,6]O)	126.2970	0.000	1	125.8810	0.346	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){2|H<1>,3|C<3>}	O(CC[5,6]O)	125.4650	0.000	1	125.8810	0.346	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[5]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[5]C)(COO)(H){1|C<4>,2|C<3>,5|H<1>}	O(CC[5,6]O)	126.4073	0.658	4	126.4073	0.433	4	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|Pd<3>,1|C<4>,4|H<1>}	O(CC[5,6]O)	127.1300	0.000	1	126.5843	0.407	3	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H){2|C<4>,4|H<1>}	O(CC[5,6]O)	126.3115	0.606	2	126.5843	0.407	3	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)	125.8000	0.000	1	125.8000	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]HH)(COO)(H){1|S<2>,4|C<3>}	O(CC[5,6]O)	124.5750	0.000	1	124.5750	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO)(H){1|W<7>,2|C<4>,2|H<1>}	O(CC[5,6]O)	126.4695	0.194	2	126.4695	0.038	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[5,6]O)	126.1080	0.390	2	126.1080	0.152	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	O(CC[5,6]O)	126.2410	1.441	2	126.0720	0.867	4	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]O)	125.9030	0.641	2	126.0720	0.867	4	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]CC)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]CC)(COO)(H){1|O<2>,2|C<3>,4|H<1>}	O(CC[5,6]O)	126.7860	0.000	1	126.7860	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]BrN)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]BrN)(COO)(H){1|Br<1>,1|C<4>,2|H<1>}	O(CC[5,6]O)	123.9010	0.000	1	123.9010	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<3>,2|H<1>}	O(CC[5,6]O)	126.3240	0.000	1	125.1300	1.070	3	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,1|I<1>,2|H<1>}	O(CC[5,6]O)	124.5050	0.000	1	125.1300	1.070	3	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){2|C<4>,2|H<1>}	O(CC[5,6]O)	124.5610	0.000	1	125.1300	1.070	3	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(COO)(H){2|H<1>,3|C<3>}	O(CC[5,6]O)	125.3700	0.000	1	125.3700	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[3x5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[3x5,6]CH)(COO)(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>}	O(CC[5,6]O)	125.3560	0.000	1	125.3560	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]HH)(COO)(H){4|Cl<1>,1|C<3>}	O(CC[5,6]O)	123.8080	0.000	1	123.8080	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)	126.4710	0.932	2	126.4710	0.869	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OCd)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OCd)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|Cd<6>,1|C<4>,3|H<1>}	O(CC[5,6]O)	117.8220	0.580	2	117.8220	0.336	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OCo)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OCo)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|Co<6>,1|C<4>,3|H<1>}	O(CC[5,6]O)	118.7450	0.331	4	118.7450	0.109	4	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H){4|Cl<1>,1|C<3>}	O(CC[5,6]O)	123.6372	1.507	10	123.6372	2.270	10	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6,6]SiH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6,6]SiH)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[5,6]O)	123.9400	0.000	1	123.9400	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)	124.3424	1.020	9	123.8568	1.102	24	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,1|O<2>,4|H<1>}	O(CC[5,6]O)	124.0798	0.607	4	123.8568	1.102	24	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,5|H<1>}	O(CC[5,6]O)	123.2270	1.174	8	123.8568	1.102	24	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|Si<4>,1|C<3>,3|H<1>}	O(CC[5,6]O)	123.0670	0.000	1	123.8568	1.102	24	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){2|C<4>,4|H<1>}	O(CC[5,6]O)	124.0760	0.000	1	123.8568	1.102	24	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){2|Si<4>,1|C<3>,2|H<1>}	O(CC[5,6]O)	124.2030	0.000	1	123.8568	1.102	24	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(COO)(H){1|C<4>,5|H<1>}	O(CC[5,6]O)	126.4975	2.060	2	126.4975	4.243	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)	126.2603	3.243	3	125.9567	7.382	4	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<4>,1|O<2>,4|H<1>}	O(CC[5,6]O)	125.0460	0.000	1	125.9567	7.382	4	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]SiH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]SiH)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[5,6]O)	122.6220	0.000	1	122.6220	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]H)(COO)(H){1|O<1>,7|C<3>}	O(CC[5,6]O)	124.9890	0.000	1	124.9890	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[5,6]O)	124.0660	2.319	2	124.0660	5.379	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<3>,2|H<1>}	O(CC[5,6]O)	123.2933	1.178	3	122.9101	1.081	10	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,3|H<1>}	O(CC[5,6]O)	122.7459	1.027	7	122.9101	1.081	10	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,2|H<1>}	O(CC[5,6]O)	123.9750	0.000	1	123.9750	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OMn)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OMn)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|Mn<6>,1|C<4>,3|H<1>}	O(CC[5,6]O)	118.0560	0.625	2	118.0560	0.391	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(ONi)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(ONi)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H){4|Cl<1>,1|C<3>}	O(CC[5,6]O)	115.2540	0.000	1	115.2540	0.000	1	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(ONi)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(ONi)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|Ni<6>,1|C<4>,3|H<1>}	O(CC[5,6]O)	118.1175	0.585	2	118.1175	0.342	2	124.1141	6.738	111	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,5,6]C[5,6]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,5,6]C[5,6]H)(COO)(H){1|H<1>,1|O<2>,5|C<3>}	O(CC[5,6]O)	127.2540	0.000	1	127.2540	0.000	1	126.6328	0.914	4	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,6]O[5,5]N[6])(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,6]O[5,5]N[6])(COO)(H){1|N<2>,2|C<3>,4|C<4>}	O(CC[5,6]O)	125.2170	0.000	1	125.2170	0.000	1	126.6328	0.914	4	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,5,6]C[5,5]O[5,6]H)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,5,6]C[5,5]O[5,6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	O(CC[5,6]O)	127.0300	0.191	2	127.0300	0.036	2	126.6328	0.914	4	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:Cl-1:	C-3:	C(C[5,6]C[5,6]2Cl)(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl)	O(CC[5,6]O)	C(C[5,6]C[5,6]2Cl)(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(CC[5,6]O)	122.1730	0.000	1	123.8125	5.376	2	123.8125	5.376	2	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:Cl-1:	C-3:	C(C[5,6]C[5,6]2Cl)(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl)	O(CC[5,6]O)	C(C[5,6]C[5,6]2Cl)(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl){1|C<3>,1|C<4>,4|H<1>}	O(CC[5,6]O)	125.4520	0.000	1	123.8125	5.376	2	123.8125	5.376	2	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,6]2H)(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5,6]O[5]O[6]C)(COO)(H)	O(CC[5,6]O)	C(C[5,6]C[5,6]2H)(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5,6]O[5]O[6]C)(COO)(H){1|C<4>,2|C<3>}	O(CC[5,6]O)	124.5410	0.000	1	124.5410	0.000	1	124.5410	0.000	1	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:S-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(SC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(COS)(H)	O(CC[5,6]S)	C(C[5,6]C[5,5,6]C[5,6]H)(SC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(COS)(H){3|C<3>,4|H<1>}	O(CC[5,6]S)	125.1300	0.000	1	125.1300	0.000	1	124.6830	0.400	2	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:	C[5,6]-4:S-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(SC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5]C[6]H)(COS)(H)	O(CC[5,6]S)	C(C[5,6]C[5,5,6]C[5,6]H)(SC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5]C[6]H)(COS)(H){2|C<4>,3|O<2>,4|H<1>}	O(CC[5,6]S)	124.2360	0.000	1	124.2360	0.000	1	124.6830	0.400	2	124.3689	5.935	147	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:2:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[4,5,6]-4:C-3:O-2:	C-3:	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(COO)(OC)	O(CC[5,6]O)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(COO)(OC){1|C<3>,3|C<4>,4|H<1>}	O(CC[5,6]O)	123.1230	0.000	1	123.1230	0.000	1	123.1230	0.000	1	123.9835	1.898	6	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:2:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:	C(C[5,6]C[5,5,6]C[5,6]O)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(COO)(OC)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]O)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(COO)(OC){1|C<4>,1|O<2>,2|H<1>}	O(CC[5,6]O)	125.6180	0.000	1	125.6180	0.000	1	124.1556	2.150	5	123.9835	1.898	6	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:2:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:	C(C[5,6]C[5,5,6]C[5,6]O)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]FF)(COO)(OC)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]O)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]FF)(COO)(OC){1|C<3>,2|H<1>}	O(CC[5,6]O)	124.4680	0.453	3	124.4680	0.205	3	124.1556	2.150	5	123.9835	1.898	6	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:2:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:	C(C[5,6]C[5,5,6]C[5,6]O)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(OH)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]O)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(OH){1|C<4>,5|H<1>}	O(CC[5,6]O)	121.7560	0.000	1	121.7560	0.000	1	124.1556	2.150	5	123.9835	1.898	6	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[3,5,6]-4:C[5,5,6]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[3,5,6]C[5,5,6]C[6])(OC)(O)	C[5,6](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,6]C[5]O[5])(C[6]C[6,6a]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[3,5,6]C[5,5,6]C[6])(OC)(O)	C[5,6](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,6]C[5]O[5])(C[6]C[6,6a]O)(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,5|C<3>}	O(CC[5,6]O)	123.3760	0.000	1	123.3760	0.000	1	123.3760	0.000	1	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[3,5]-4:C[6]-4:N[5,6]-3:C-3:	C-3:	C(C[5,6]C[3,5]N[5,6]C[6])(OC)(O)	C[5,6](C[3,5]N[3,5]C[3]C)(C[6]C[6a]N[6]H)(N[5,6]C[5,6]H)(COO)	O(CC[5,6]O)	C(C[5,6]C[3,5]N[5,6]C[6])(OC)(O)	C[5,6](C[3,5]N[3,5]C[3]C)(C[6]C[6a]N[6]H)(N[5,6]C[5,6]H)(COO){1|H<1>,5|C<3>}	O(CC[5,6]O)	124.2980	0.000	1	124.2980	0.000	1	124.2980	0.000	1	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CS)(COO)2	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CS)(COO)2{1|C<3>,4|H<1>}	O(CC[5,6]O)	125.2780	1.245	2	125.2780	1.549	2	125.7807	0.953	4	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)2	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)2{1|C<4>,5|H<1>}	O(CC[5,6]O)	126.6710	0.000	1	126.6710	0.000	1	125.7807	0.953	4	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)2	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)2{1|C<4>,5|H<1>}	O(CC[5,6]O)	125.8960	0.000	1	125.8960	0.000	1	125.7807	0.953	4	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH){1|C<4>,5|H<1>}	O(CC[5,6]O)	123.5288	2.037	5	123.5288	4.149	5	123.6547	3.414	6	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(COO)(NCH)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(COO)(NCH){1|C<4>,5|H<1>}	O(CC[5,6]O)	124.2840	0.000	1	124.2840	0.000	1	123.6547	3.414	6	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:N-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	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)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	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>}	O(CC[5,6]O)	125.0925	0.600	2	125.0925	0.360	2	125.0925	0.360	2	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(COO){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	O(CC[5,6]O)	125.8405	0.534	2	125.8405	0.285	2	125.8405	0.285	2	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]N[6]O)(COO){1|C<4>,2|C<3>,5|H<1>}	O(CC[5,6]O)	124.5125	1.407	12	124.5125	1.981	12	124.5125	1.981	12	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:C-3:	C-3:	C(C[5,6]C[5,6]2C)(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(COO)2	O(CC[5,6]O)	C(C[5,6]C[5,6]2C)(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(COO)2{1|C<4>,1|O<1>,4|H<1>}	O(CC[5,6]O)	124.0138	1.369	4	124.0138	1.875	4	124.1658	1.326	6	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:C-3:	C-3:	C(C[5,6]C[5,6]2C)(OC)(O)	C[5,6](C[5,6]C[6,6a]O[5]C)(C[5,6]C[5]N[6]H)(COO)2	O(CC[5,6]O)	C(C[5,6]C[5,6]2C)(OC)(O)	C[5,6](C[5,6]C[6,6a]O[5]C)(C[5,6]C[5]N[6]H)(COO)2{1|H<1>,1|O<1>,2|C<3>}	O(CC[5,6]O)	124.4700	0.853	2	124.4700	0.727	2	124.1658	1.326	6	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]H)(C[6]C[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]H)(C[6]C[6]O)(COO){1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	O(CC[5,6]O)	123.4785	0.902	2	123.4785	0.813	2	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HH)(C[6]C[6]H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HH)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5,6]O)	126.0710	0.000	1	126.0710	0.000	1	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]HH)(C[6]C[6a]C[6])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]HH)(C[6]C[6a]C[6])(COO){1|H<1>,6|C<3>}	O(CC[5,6]O)	124.3540	0.000	1	124.3540	0.000	1	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]N)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]N)(COO){2|C<4>,7|H<1>}	O(CC[5,6]O)	124.4780	0.000	1	124.4780	0.000	1	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]N[6]O)(COO){1|C<4>,3|H<1>,4|C<3>}	O(CC[5,6]O)	123.9740	0.000	1	123.9740	0.000	1	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]O)(COO){2|C<3>,2|H<1>}	O(CC[5,6]O)	125.2005	0.073	2	125.2005	0.005	2	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO){1|N<3>,3|C<3>,3|H<1>}	O(CC[5,6]O)	124.6450	0.929	3	124.2984	0.831	5	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO){3|H<1>,4|C<3>}	O(CC[5,6]O)	123.7785	0.834	2	124.2984	0.831	5	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[5,6]O)	123.5720	0.000	1	123.5720	0.000	1	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]O[6]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]O[6]O)(COO){1|Br<1>,2|C<4>,2|H<1>}	O(CC[5,6]O)	126.1100	0.000	1	126.1100	0.000	1	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]O[5]O[6]H)(C[5]C[5]CH)(C[6]C[6]H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]O[5]O[6]H)(C[5]C[5]CH)(C[6]C[6]H)(COO){1|C<3>,3|H<1>}	O(CC[5,6]O)	124.0890	1.034	2	124.0890	1.069	2	124.4463	0.937	17	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HO)(C[5]O[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HO)(C[5]O[5]O)(COO){1|C<4>,1|O<2>,2|H<1>}	O(CC[5,6]O)	126.7870	0.936	2	126.7870	0.876	2	124.9898	1.041	13	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]O[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]O[5]O)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5,6]O)	124.6680	0.000	1	124.6680	0.000	1	124.9898	1.041	13	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(COO){1|C<3>,1|C<4>,4|H<1>}	O(CC[5,6]O)	124.6560	0.000	2	124.6560	0.000	2	124.9898	1.041	13	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HO)(C[5]C[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HO)(C[5]C[5]O)(COO){1|C<3>,7|H<1>}	O(CC[5,6]O)	126.0650	0.000	1	126.0650	0.000	1	124.9898	1.041	13	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]CH)(C[5]N[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]CH)(C[5]N[5]O)(COO){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[5,6]O)	124.6310	0.000	1	124.6310	0.000	1	124.9898	1.041	13	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(COO){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	O(CC[5,6]O)	124.0870	0.442	3	124.3935	0.506	4	124.9898	1.041	13	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(COO){1|C<3>,1|C<4>,6|H<1>}	O(CC[5,6]O)	125.3130	0.000	1	124.3935	0.506	4	124.9898	1.041	13	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6a]C[6]H)(C[5]O[5]O)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6a]C[6]H)(C[5]O[5]O)(COO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5,6]O)	124.2370	0.000	1	124.2370	0.000	1	124.9898	1.041	13	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]N[6]HH)(C[5]C[5]H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]N[6]HH)(C[5]C[5]H)(COO){1|S<4>,2|H<1>,3|C<3>}	O(CC[5,6]O)	124.8070	0.000	1	124.8070	0.000	1	124.9898	1.041	13	124.5967	1.526	64	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[3,5,6]C[5]C[6])(OC)(O)	C[5,6](C[3,5,6]C[3,6]C[3]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[3,5,6]C[5]C[6])(OC)(O)	C[5,6](C[3,5,6]C[3,6]C[3]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,9|H<1>}	O(CC[5,6]O)	125.2840	0.000	1	125.2840	0.000	1	123.8455	4.139	2	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[3,5,6]C[5]C[6])(OC)(O)	C[5,6](C[3,5,6]C[6,6a]C[3,5]O[3])(C[5]C[5,6]HH)(C[6]N[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[3,5,6]C[5]C[6])(OC)(O)	C[5,6](C[3,5,6]C[6,6a]C[3,5]O[3])(C[5]C[5,6]HH)(C[6]N[6]HH)(COO){1|S<4>,2|C<4>,3|C<3>}	O(CC[5,6]O)	122.4070	0.000	1	122.4070	0.000	1	123.8455	4.139	2	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(CH3)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(CH3)(COO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(CC[5,6]O)	127.3260	0.000	1	127.3260	0.000	1	125.0410	10.442	2	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC[6])(O)	C[5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(CHHO)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC[6])(O)	C[5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(CHHO)(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]O)	122.7560	0.000	1	122.7560	0.000	1	125.0410	10.442	2	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]O)	124.8290	1.202	2	124.8290	1.445	2	125.6000	1.506	12	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]O)	127.2790	0.000	1	127.2790	0.000	1	125.6000	1.506	12	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,4|H<1>}	O(CC[5,6]O)	124.5490	1.393	3	124.5490	1.940	3	125.6000	1.506	12	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO){1|C<3>,4|H<1>}	O(CC[5,6]O)	126.9500	0.000	1	126.9500	0.000	1	125.6000	1.506	12	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)(COO){1|C<3>,4|H<1>}	O(CC[5,6]O)	126.0190	0.000	1	126.0190	0.000	1	125.6000	1.506	12	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(CH3)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(CH3)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5,6]O)	126.3945	0.021	2	126.3945	0.000	2	125.6000	1.506	12	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO){1|C<4>,3|C<3>}	O(CC[5,6]O)	125.9750	0.000	1	125.9750	0.000	1	125.6000	1.506	12	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO){1|C<3>,1|C<4>}	O(CC[5,6]O)	124.8830	0.000	1	124.8830	0.000	1	125.6000	1.506	12	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	O(CC[5,6]O)	125.6680	0.000	1	125.8326	0.107	5	125.8326	0.107	5	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO){1|O<1>,3|C<3>,6|H<1>}	O(CC[5,6]O)	126.0980	0.000	1	125.8326	0.107	5	125.8326	0.107	5	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO){1|O<1>,4|C<3>,4|H<1>}	O(CC[5,6]O)	126.0060	0.000	1	125.8326	0.107	5	125.8326	0.107	5	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO){1|O<1>,4|C<3>,5|H<1>}	O(CC[5,6]O)	125.6955	0.514	2	125.8326	0.107	5	125.8326	0.107	5	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]S)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]S)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO){1|C<4>,1|N<2>,3|H<1>}	O(CC[5,6]O)	124.4430	0.000	1	124.4430	0.000	1	124.4430	0.000	1	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[6,6a]C[5,5]O[5])(C[5]C[5]HH)(C[6]N[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[6,6a]C[5,5]O[5])(C[5]C[5]HH)(C[6]N[6]HH)(COO){1|H<1>,1|S<4>,2|C<3>,4|C<4>}	O(CC[5,6]O)	122.2370	0.000	1	122.2370	0.000	1	124.8815	13.987	2	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HH)(COO){2|C<3>,4|C<4>,4|H<1>}	O(CC[5,6]O)	127.5260	0.000	1	127.5260	0.000	1	124.8815	13.987	2	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[6]N[5])(C[6]C[5,6]HH)(C[5]C[5]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[6]N[5])(C[6]C[5,6]HH)(C[5]C[5]HH)(COO){1|C<2>,1|C<4>,1|N<3>,4|C<3>,4|H<1>}	O(CC[5,6]O)	124.8570	0.000	1	124.8570	0.000	1	124.8570	0.000	1	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]O)	125.1150	0.474	2	125.1150	0.224	2	125.1150	0.224	2	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]N[5,6,6]C[6]H)(C[6]C[6a]O[6]H)(C[5]N[5]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]N[5,6,6]C[6]H)(C[6]C[6a]O[6]H)(C[5]N[5]HH)(COO){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	O(CC[5,6]O)	121.7590	0.000	1	121.7590	0.000	1	121.7590	0.000	1	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-3:	C-3:	C(C[5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,6](C[5,6]C[5,6,6a]C[5]O)(C[5,5]N[5,5]C[5]O)(C[5,6]C[5]C[6]H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,6](C[5,6]C[5,6,6a]C[5]O)(C[5,5]N[5,5]C[5]O)(C[5,6]C[5]C[6]H)(COO){1|N<3>,2|C<4>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5,6]O)	124.9090	0.232	2	125.2503	0.376	3	125.2503	0.376	3	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-3:	C-3:	C(C[5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,6](C[5,6]C[5,6,6a]C[5]O)(C[5,5]N[5,5]C[5]O)(C[5,6]C[5]C[6]H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,6](C[5,6]C[5,6,6a]C[5]O)(C[5,5]N[5,5]C[5]O)(C[5,6]C[5]C[6]H)(COO){1|N<3>,2|H<1>,2|O<1>,3|C<3>,3|C<4>}	O(CC[5,6]O)	125.9330	0.000	1	125.2503	0.376	3	125.2503	0.376	3	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[5])(OC)(O)	C[5,6](C[5,6]C[5,5,6]N[5]H)(C[5,6]C[5,6,6]HH)(C[5]C[5]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[5])(OC)(O)	C[5,6](C[5,6]C[5,5,6]N[5]H)(C[5,6]C[5,6,6]HH)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>,4|C<4>}	O(CC[5,6]O)	123.6000	0.000	1	123.6000	0.000	1	123.6000	0.000	1	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6]S)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6]S)(C[6]C[6]HH)(COO){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)	123.8357	0.774	3	123.8357	0.599	3	124.3247	0.677	7	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[6]N[5]H)(C[6]O[6]HO)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[6]N[5]H)(C[6]O[6]HO)(COO){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	O(CC[5,6]O)	125.5440	0.000	1	125.5440	0.000	1	124.3247	0.677	7	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6]2O[5])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6]2O[5])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(COO){4|C<4>,6|H<1>}	O(CC[5,6]O)	124.6145	0.617	2	124.4073	0.319	3	124.3247	0.677	7	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6]2O[5])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6]2O[5])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(COO){4|H<1>,6|C<4>}	O(CC[5,6]O)	123.9930	0.000	1	124.4073	0.319	3	124.3247	0.677	7	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,6|H<1>}	O(CC[5,6]O)	124.9390	0.000	1	125.1375	0.079	2	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|O<2>,2|C<4>,6|H<1>}	O(CC[5,6]O)	125.3360	0.000	1	125.1375	0.079	2	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)	124.7200	0.000	1	124.7200	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(COO){3|C<4>,3|H<1>}	O(CC[5,6]O)	124.2570	0.000	1	124.2570	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){2|C<4>,7|H<1>}	O(CC[5,6]O)	126.3260	0.000	1	126.3260	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[5,6]O)	123.0600	0.000	1	123.0600	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,6|H<1>}	O(CC[5,6]O)	126.1980	0.000	1	126.1980	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH)(COO){1|S<4>,3|C<3>,5|H<1>}	O(CC[5,6]O)	126.1655	1.290	2	126.1655	1.665	2	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]O[6]HO)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]O[6]HO)(COO){1|C<4>,3|H<1>,4|C<3>}	O(CC[5,6]O)	125.1110	0.000	1	125.1110	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HH)(COO){1|O<1>,2|H<1>,3|C<4>}	O(CC[5,6]O)	124.6820	0.401	3	124.6820	0.160	3	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,5|H<1>}	O(CC[5,6]O)	125.4950	0.000	1	124.4350	0.856	3	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>}	O(CC[5,6]O)	124.0210	0.000	1	124.4350	0.856	3	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|N<2>,1|O<1>,2|C<4>,3|H<1>}	O(CC[5,6]O)	123.7890	0.000	1	124.4350	0.856	3	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]N[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]N[6]HH)(COO){1|C<4>,2|C<3>,5|H<1>}	O(CC[5,6]O)	123.2900	0.000	1	123.2900	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[5,6]O)	127.4630	0.000	1	127.4630	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,6|H<1>}	O(CC[5,6]O)	124.5210	0.000	1	124.5210	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(C[6]N[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(C[6]N[6]HH)(COO){1|H<1>,1|S<4>,2|C<4>,4|C<3>}	O(CC[5,6]O)	124.3370	0.000	1	124.3370	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(C[6]O[6]HH)(COO){1|H<1>,2|C<4>,4|C<3>}	O(CC[5,6]O)	124.8557	0.050	3	124.8557	0.002	3	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]C[6a]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]C[6a]H)(C[6]O[6]HH)(COO){1|H<1>,2|C<4>,4|C<3>}	O(CC[5,6]O)	124.6437	0.423	3	124.6437	0.179	3	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[4]C[5]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[4]C[5]H)(C[6]O[6]HH)(COO){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]O)	124.7640	0.000	1	124.7640	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5,6]O)	124.5089	0.270	7	124.5089	0.073	7	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]S[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]S[6]HH)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5,6]O)	124.2480	0.000	1	124.2480	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]HH)(COO){5|C<3>}	O(CC[5,6]O)	124.3767	0.251	3	124.3767	0.063	3	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]S[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]S[6]HH)(COO){1|C<4>,4|C<3>}	O(CC[5,6]O)	123.9965	0.210	2	123.9965	0.044	2	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(COO){1|C<3>,4|H<1>,5|C<4>}	O(CC[5,6]O)	121.5190	0.000	1	122.6895	2.740	2	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(COO){4|H<1>,6|C<4>}	O(CC[5,6]O)	123.8600	0.000	1	122.6895	2.740	2	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[4]2O[5])(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[4]2O[5])(C[6]C[6]HH)(COO){4|H<1>,6|C<4>}	O(CC[5,6]O)	123.4720	0.000	1	123.4720	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5,6]O)	122.3850	2.787	2	122.5037	2.513	9	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)	122.5376	1.432	7	122.5037	2.513	9	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(COO){3|C<4>,6|H<1>}	O(CC[5,6]O)	123.7825	1.938	4	123.7825	3.755	4	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,7|H<1>}	O(CC[5,6]O)	124.4580	0.000	1	123.6617	0.496	3	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){2|C<4>,7|H<1>}	O(CC[5,6]O)	123.2635	0.204	2	123.6617	0.496	3	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,5|H<1>}	O(CC[5,6]O)	123.4830	0.000	1	123.4830	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,5|H<1>}	O(CC[5,6]O)	124.5580	0.334	2	124.5580	0.111	2	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,7|H<1>}	O(CC[5,6]O)	124.4810	0.000	1	124.4810	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[5,6]O)	125.5480	0.000	1	125.5480	0.000	1	124.2119	1.763	64	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]O[6]H)(C[6]C[6a]C[6]H)(C[5]C[5,6a]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]O[6]H)(C[6]C[6a]C[6]H)(C[5]C[5,6a]HH)(COO){1|C<4>,1|H<1>,5|C<3>}	O(CC[5,6]O)	124.7710	0.000	1	124.7710	0.000	1	124.4445	0.213	2	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]O[6]H)(C[6]C[6a]N[6]H)(C[5]C[5]HH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]O[6]H)(C[6]C[6a]N[6]H)(C[5]C[5]HH)(COO){3|C<3>,5|H<1>}	O(CC[5,6]O)	124.1180	0.000	1	124.1180	0.000	1	124.4445	0.213	2	124.5073	1.956	105	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	3:3:3:3:	3:	C[5,6]-4:N-3:O-1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5,6]C[5a,6]N[5,6]C[5])(NC[6]H)(O)	C[5,6](C[5a,6]N[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5a,6]N[5,6]C[5])(NC[6]H)(O)	C[5,6](C[5a,6]N[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CNO){1|O<1>,3|C<3>,3|H<1>}	O(CC[5,6]N)	119.7460	0.000	1	119.7460	0.000	1	119.7460	0.000	1	119.7460	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	3:3:4:3:	3:	C[5,6]-4:N-3:O-1:	C[5,6a]-3:N[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6a]N[5,6]C[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,6a]N[5,6]C[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO){1|O<1>,3|H<1>,4|C<3>}	O(CC[5,6]N)	118.8210	0.000	1	118.8210	0.000	1	118.8210	0.000	1	118.8210	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	3:4:3:3:	3:	C[5,6]-4:N-3:O-1:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-3:	C-3:	C(C[5,6]C[5,6a]C[5,6]N[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]C)(N[6]C[6]C)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,6a]C[5,6]N[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]C)(N[6]C[6]C)(CNO){1|H<1>,1|O<1>,4|C<3>}	O(CC[5,6]N)	118.1170	0.000	1	118.1170	0.000	1	118.1170	0.000	1	118.1170	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	3:4:4:3:	3:	C[5,6]-4:C-3:O-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HO)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HO)(CCO){3|C<3>,5|H<1>}	O(CC[5,6]C)	120.6150	0.000	1	120.6150	0.000	1	120.6150	0.000	1	120.6150	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:2:3:3:	3:	C[5,6]-4:N-3:O-1:	C[5,6]-4:O[5]-2:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[6]O[5])(NC[6a]H)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]O)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,6]C[6]O[5])(NC[6a]H)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]O)(CNO){3|C<3>,3|H<1>}	O(CC[5,6]N)	116.4800	0.000	1	116.4800	0.000	1	116.4800	0.000	1	120.0840	5.843	4	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:2:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[3x5,6]-4:S[5,6]-2:C[6a]-3:C-3:	C-3:	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(CN[5]O)	O(CC[5,6]N[5])	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(CN[5]O){2|C<4>,2|H<1>,4|C<3>}	O(CC[5,6]N[5])	121.2853	0.325	3	121.2853	0.106	3	121.2853	0.106	3	120.0840	5.843	4	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:3:3:1:	3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)(H)	O(CC[5,6]C[6a])	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)(H){2|H<1>,4|C<4>}	O(CC[5,6]C[6a])	120.3535	0.053	2	120.3535	0.003	2	120.3535	0.003	2	120.1967	0.075	3	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:3:3:1:	3:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:N[5,5,6]-3:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]N[5,5,6]H)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,5,6]C[3x5,6]C[5])(CNO)(H)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]N[5,5,6]H)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,5,6]C[3x5,6]C[5])(CNO)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]N)	119.8830	0.000	1	119.8830	0.000	1	119.8830	0.000	1	120.1967	0.075	3	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:3:4:3:	3:	C[5,6]-4:N-3:O-1:	C[5]-4:N[5,6]-3:C[6]-4:C-3:	C-3:	C(C[5,6]N[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5]C[6a]O[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO)	O(CC[5,6]N)	C(C[5,6]N[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5]C[6a]O[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5,6]N)	118.9393	0.382	4	118.9393	0.146	4	118.9393	0.146	4	118.9393	0.146	4	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(CCH)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]2H)(CCH)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CCO)(H){1|B<6>,1|C<3>,1|C<5>,3|H<1>}	O(CC[5,6]C)	121.9390	0.000	1	121.9390	0.000	1	121.9390	0.000	1	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[5a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]C[5a])(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5a]O)(H)	O(CC[5,6]C[5a])	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]C[5a])(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5a]O)(H){1|H<1>,2|C<3>}	O(CC[5,6]C[5a])	118.1270	0.000	1	118.1270	0.000	1	118.1270	0.000	1	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[6a]-3:O-1:	C[3,5,6]-4:C[5,6,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[3,5,6]C[5,6,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[4,6,6]C[5,6]H)(CC[6a]O)(H)	O(CC[5,6]C[6a])	C(C[5,6]C[3,5,6]C[5,6,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[4,6,6]C[5,6]H)(CC[6a]O)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[5,6]C[6a])	121.0020	0.000	1	121.0020	0.000	1	121.0020	0.000	1	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[6a]O)(H)	O(CC[5,6]C[6a])	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[6a]O)(H){1|B<6>,1|C<3>,1|C<6>,3|H<1>}	O(CC[5,6]C[6a])	120.7360	0.000	1	121.6500	0.627	3	120.9390	2.440	4	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[6a]O)(H)	O(CC[5,6]C[6a])	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[6a]O)(H){1|Co<7>,1|B<6>,1|C<3>,1|C<6>,3|H<1>}	O(CC[5,6]C[6a])	122.1070	0.000	2	121.6500	0.627	3	120.9390	2.440	4	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,5]C[5,6]C)(CC[6a]O)(H)	O(CC[5,6]C[6a])	C(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,5]C[5,6]C)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	O(CC[5,6]C[6a])	118.8060	0.000	1	118.8060	0.000	1	120.9390	2.440	4	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]O)(H)	O(CC[5,6]C[6a])	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]O)(H){1|C<4>,5|H<1>}	O(CC[5,6]C[6a])	120.9965	0.312	2	120.9965	0.097	2	121.5636	2.935	11	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC[6a]O)(H)	O(CC[5,6]C[6a])	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC[6a]O)(H){1|C<4>,5|H<1>}	O(CC[5,6]C[6a])	123.4892	0.408	4	123.4892	0.167	4	121.5636	2.935	11	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CC[6a]O)(H)	O(CC[5,6]C[6a])	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CC[6a]O)(H){1|C<3>,4|H<1>}	O(CC[5,6]C[6a])	120.0180	0.000	1	120.0180	0.000	1	121.5636	2.935	11	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[6a]O)(H)	O(CC[5,6]C[6a])	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[6a]O)(H){1|C<4>,2|C<3>}	O(CC[5,6]C[6a])	119.1180	0.000	1	119.1180	0.000	1	121.5636	2.935	11	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]N[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]CH)(CC[6a]O)(H)	O(CC[5,6]C[6a])	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]N[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(CC[5,6]C[6a])	120.7047	1.161	3	120.7047	1.348	3	121.5636	2.935	11	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(NC[6a]H)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CNO)(H)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]2H)(NC[6a]H)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CNO)(H){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	O(CC[5,6]N)	122.1250	0.000	1	122.1250	0.000	1	122.0768	0.504	12	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(NC[6a]H)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(CNO)(H)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]2H)(NC[6a]H)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(CNO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[5,6]N)	123.4520	0.119	2	123.4520	0.014	2	122.0768	0.504	12	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(NHH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CNO)(H)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]2H)(NHH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CNO)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	O(CC[5,6]N)	121.8900	0.000	1	121.8900	0.000	1	122.0768	0.504	12	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(NHN)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CNO)(H)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]2H)(NHN)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CNO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[5,6]N)	121.7504	0.351	8	121.7504	0.123	8	122.0768	0.504	12	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6]H)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CNO)(H)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6]H)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CNO)(H){1|C<3>,4|H<1>}	O(CC[5,6]N)	123.9310	0.000	1	123.9310	0.000	1	122.5330	3.909	2	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(NHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]HH)(CNO)(H)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]C[5,6]H)(NHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]HH)(CNO)(H){1|O<1>,5|C<3>}	O(CC[5,6]N)	121.1350	0.000	1	121.1350	0.000	1	122.5330	3.909	2	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H)	O(CC[5,6]N[5,5])	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[5,6]N[5,5])	120.5383	0.771	4	120.5383	0.594	4	120.9990	1.507	5	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H)	O(CC[5,6]N[5,5])	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]N[5,5])	122.8420	0.000	1	122.8420	0.000	1	120.9990	1.507	5	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[3,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5,5]C[5])(O)	C[5,6](C[3,5,6]C[5,5,6]C[3]2)(C[5,5,6]C[5,5]C[5,6]H)(CN[5]O)(H)	O(CC[5,6]N[5])	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5,5]C[5])(O)	C[5,6](C[3,5,6]C[5,5,6]C[3]2)(C[5,5,6]C[5,5]C[5,6]H)(CN[5]O)(H){1|C<4>,9|H<1>}	O(CC[5,6]N[5])	124.6930	0.000	1	124.6930	0.000	1	124.9790	0.164	2	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[3,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5]2)(O)	C[5,6](C[3,5,6]C[5,5,6]C[3]2)(C[5,5,6]C[5,5]C[5,6]H)(CN[5]O)(H)	O(CC[5,6]N[5])	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5]2)(O)	C[5,6](C[3,5,6]C[5,5,6]C[3]2)(C[5,5,6]C[5,5]C[5,6]H)(CN[5]O)(H){1|C<3>,8|H<1>}	O(CC[5,6]N[5])	125.2650	0.000	1	125.2650	0.000	1	124.9790	0.164	2	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CN[5]O)(H)	O(CC[5,6]N[5])	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CN[5]O)(H){1|C<3>,4|H<1>}	O(CC[5,6]N[5])	123.9910	0.000	1	123.9910	0.000	1	123.1567	1.227	3	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]O)(H)	O(CC[5,6]N[5])	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]O)(H){1|C<4>,1|S<2>,4|H<1>}	O(CC[5,6]N[5])	121.9000	0.000	1	121.9000	0.000	1	123.1567	1.227	3	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CN[5]O)(H)	O(CC[5,6]N[5])	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CN[5]O)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[5,6]N[5])	123.5790	0.000	1	123.5790	0.000	1	123.1567	1.227	3	121.8199	2.522	42	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,6]-4:C-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]N[5]O)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]N[5]O)(CCO){1|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]C)	120.9855	0.862	2	120.9855	0.743	2	118.9020	3.980	5	120.0180	4.332	10	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,6]-4:C-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]C)	117.5130	0.595	3	117.5130	0.354	3	118.9020	3.980	5	120.0180	4.332	10	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]N)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(CNO)(NCH)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]C[5,6]N)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(CNO)(NCH){1|C<3>,4|H<1>}	O(CC[5,6]N)	120.9660	0.000	1	120.9660	0.000	1	120.9660	0.000	1	120.0180	4.332	10	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:N[5]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]N[5])(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(N[5]C[5]2)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]C[5,6]N[5])(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(N[5]C[5]2)(CNO){2|O<1>,3|C<3>,4|H<1>}	O(CC[5,6]N)	121.5070	0.000	1	121.5070	0.000	1	121.5070	0.000	1	120.0180	4.332	10	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:S-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]S)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]ClH)(SC[6a]O)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]C[5,6]S)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]ClH)(SC[6a]O)(CNO){1|C<3>,4|H<1>}	O(CC[5,6]N)	120.5020	0.000	1	120.5020	0.000	1	120.5020	0.000	1	120.0180	4.332	10	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(NC[6a]H)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HH)(C[6]C[6]H)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,6]C[5]C[6])(NC[6a]H)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HH)(C[6]C[6]H)(CNO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5,6]N)	123.5780	0.000	1	123.5780	0.000	1	123.5780	0.000	1	120.0180	4.332	10	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:3:3:	3:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[6]-4:N[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[6]N[5])(NC[6a]H)(O)	C[5,6](C[5,6]C[5]O[6]H)(C[6]O[6]HH)(N[5]C[5]C)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,6]C[6]N[5])(NC[6a]H)(O)	C[5,6](C[5,6]C[5]O[6]H)(C[6]O[6]HH)(N[5]C[5]C)(CNO){1|H<1>,1|O<1>,2|C<4>}	O(CC[5,6]N)	119.1170	0.000	1	119.1170	0.000	1	119.1170	0.000	1	120.0180	4.332	10	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:4:3:	3:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,6]2C[5])(NCH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]O[5,6]C[5]H)(C[5]C[5]CH)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,6]2C[5])(NCH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]O[5,6]C[5]H)(C[5]C[5]CH)(CNO){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	O(CC[5,6]N)	119.9630	0.000	1	119.9630	0.000	1	119.9630	0.000	1	120.0333	0.715	13	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:4:3:	3:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(CNO){4|H<1>,6|C<4>}	O(CC[5,6]N)	118.6960	0.000	1	118.6960	0.000	1	120.0392	0.780	12	120.0333	0.715	13	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:1:	4:4:4:3:	3:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO){2|C<4>,2|H<1>}	O(CC[5,6]N)	120.1613	0.813	11	120.1613	0.661	11	120.0392	0.780	12	120.0333	0.715	13	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	3:4:4:3:	3:	C[5,6]-4:C-4:O-1:	N[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HO)(CCO)	O(CC[5,6]C)	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HO)(CCO){1|C<4>,8|H<1>}	O(CC[5,6]C)	120.9670	0.000	1	120.9670	0.000	1	120.9670	0.000	1	120.9670	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:2:4:3:	3:	C[5,6]-4:C-4:O-1:	C[6,6]-4:O[5,6]-2:C[5]-4:C-3:	C-3:	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	C[5,6](C[6,6]C[6,6]C[6]H)(O[5,6]N[5,5,6])(C[5]C[5,5]HH)(CCO)	O(CC[5,6]C)	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	C[5,6](C[6,6]C[6,6]C[6]H)(O[5,6]N[5,5,6])(C[5]C[5,5]HH)(CCO){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]C)	120.9900	0.000	1	120.3825	0.738	2	120.3825	0.738	2	120.3825	0.738	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:2:4:3:	3:	C[5,6]-4:C-4:O-1:	C[6,6]-4:O[5,6]-2:C[5]-4:C-3:	C-3:	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	C[5,6](C[6,6]C[6,6]C[6]H)(O[5,6]N[5,5,6])(C[5]C[5,5]HH)(CCO)	O(CC[5,6]C)	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	C[5,6](C[6,6]C[6,6]C[6]H)(O[5,6]N[5,5,6])(C[5]C[5,5]HH)(CCO){2|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]C)	119.7750	0.000	1	120.3825	0.738	2	120.3825	0.738	2	120.3825	0.738	2	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:3:4:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[5]-3:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)(C[6]C[6]CH)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)(C[6]C[6]CH)(CCO){1|C<4>,2|H<1>,3|C<3>}	O(CC[5,6]C)	121.5900	0.000	1	121.5900	0.000	1	121.5900	0.000	1	121.5900	0.000	1	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:2:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[6]N[6]HH)(O[5]C[5,6])(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[6]N[6]HH)(O[5]C[5,6])(CCO){1|C<3>,1|S<4>,2|C<4>,4|H<1>}	O(CC[5,6]C)	120.7635	0.182	2	120.7635	0.033	2	120.5973	0.099	3	120.5973	0.099	3	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:2:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]HH)(O[5]C[5,6])(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]HH)(O[5]C[5,6])(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]C)	120.2650	0.000	1	120.2650	0.000	1	120.5973	0.099	3	120.5973	0.099	3	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(CH3)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]2H)(CH3)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CCO)(H){1|Co<7>,1|B<6>,1|C<3>,1|C<6>,3|H<1>}	O(CC[5,6]C)	122.1555	0.429	2	122.1555	0.184	2	122.1555	0.184	2	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(O)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(O)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CCO)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	O(CC[5,6]C)	120.7210	0.000	1	120.7210	0.000	1	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C[3]H)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C[3]H)(CCO)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	O(CC[5,6]C)	120.7750	0.000	1	120.7750	0.000	1	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]C[3]H)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]C[3]H)(CCO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[5,6]C)	120.9520	0.000	1	120.9520	0.000	1	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CFFS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CFFS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCO)(H){1|C<3>,4|H<1>}	O(CC[5,6]C)	124.6260	0.000	1	124.6260	0.000	1	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CCO)(H){3|C<3>,4|H<1>}	O(CC[5,6]C)	122.8210	0.000	1	122.8210	0.000	1	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HO)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HO)(CCO)(H){1|C<4>,2|C<3>}	O(CC[5,6]C)	121.3420	0.000	1	121.3420	0.000	1	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]CH)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]CH)(CCO)(H){1|C<3>,1|N<3>,1|O<1>}	O(CC[5,6]C)	120.6250	0.833	3	120.6250	0.694	3	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]HH)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]HH)(CCO)(H){1|C<3>,1|O<1>,2|H<1>}	O(CC[5,6]C)	115.2290	0.000	1	115.2290	0.000	1	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]HH)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]HH)(CCO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5,6]C)	118.8430	0.000	1	118.8430	0.000	1	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCO)(H){1|C<3>,4|H<1>}	O(CC[5,6]C)	124.5800	0.000	1	124.5800	0.000	1	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CCO)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CCO)(H){3|C<3>,4|H<1>}	O(CC[5,6]C)	123.0525	1.339	2	123.0525	1.792	2	121.2764	6.034	14	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C[5,6]-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]C[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[5,6]O)(H)	O(CC[5,6]2)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]C[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[5,6]O)(H){1|C<3>,4|H<1>}	O(CC[5,6]2)	119.9305	0.234	2	119.9305	0.055	2	120.3468	0.418	5	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C[5,6]-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]C[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(H)	O(CC[5,6]2)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]C[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(H){1|C<3>,4|H<1>}	O(CC[5,6]2)	120.6243	0.721	3	120.6243	0.519	3	120.3468	0.418	5	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C[5]-4:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(C[5]C[5]2Fe)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[5]O)(H)	O(CC[5,6]C[5])	C(C[5,6]C[5,5,6]2H)(C[5]C[5]2Fe)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[5]O)(H){1|B<6>,1|C<3>,1|C<5>,3|H<1>}	O(CC[5,6]C[5])	122.3965	0.299	2	121.9075	0.480	4	121.9075	0.480	4	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C[5]-4:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(C[5]C[5]2Fe)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[5]O)(H)	O(CC[5,6]C[5])	C(C[5,6]C[5,5,6]2H)(C[5]C[5]2Fe)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[5]O)(H){1|B<6>,1|C<3>,1|C<6>,3|H<1>}	O(CC[5,6]C[5])	121.8620	0.000	1	121.9075	0.480	4	121.9075	0.480	4	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:1:	3:	C[5,6]-4:C[5]-4:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(C[5]C[5]2Fe)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[5]O)(H)	O(CC[5,6]C[5])	C(C[5,6]C[5,5,6]2H)(C[5]C[5]2Fe)(O)	C[5,6](C[5,5,6]C[3x5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CC[5]O)(H){1|Co<5>,1|B<6>,1|C<3>,1|C<5>,3|H<1>}	O(CC[5,6]C[5])	120.9750	0.000	1	121.9075	0.480	4	121.9075	0.480	4	121.2618	3.716	25	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:2:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OH)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OH){3|C<4>,3|H<1>}	O(CC[5,6]C)	121.3685	0.019	2	121.3685	0.000	2	121.4785	0.022	4	121.0130	0.624	10	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:2:	3:	C[5,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OSi)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OSi){3|C<4>,3|H<1>}	O(CC[5,6]C)	121.5885	0.129	2	121.5885	0.017	2	121.4785	0.022	4	121.0130	0.624	10	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:2:	3:	C[5,6]-4:C[5,6]-4:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]C[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(OH)	O(CC[5,6]2)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]C[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(OH){3|C<4>,3|H<1>}	O(CC[5,6]2)	120.7027	0.906	6	120.7027	0.821	6	120.7027	0.821	6	121.0130	0.624	10	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]H)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]H)(CCO){2|C<4>,6|H<1>}	O(CC[5,6]C)	120.6600	0.000	1	120.6600	0.000	1	119.5220	2.590	2	119.4337	2.253	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]O)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]O)(CCO){6|C<3>}	O(CC[5,6]C)	118.3840	0.000	1	118.3840	0.000	1	119.5220	2.590	2	119.4337	2.253	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3]C[6]H)(C[5]C[5]O)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3]C[6]H)(C[5]C[5]O)(CCO){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]C)	121.2110	0.000	1	121.2110	0.000	1	119.4202	2.411	13	119.4337	2.253	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]C)	116.9880	0.000	1	116.9880	0.000	1	119.4202	2.411	13	119.4337	2.253	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[3]C[6]H)(C[5]C[5]H)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[3]C[6]H)(C[5]C[5]H)(CCO){2|O<2>,4|C<4>,5|H<1>}	O(CC[5,6]C)	119.6460	1.185	6	119.6460	1.405	6	119.4202	2.411	13	119.4337	2.253	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]C)	119.0200	0.105	3	119.0200	0.011	3	119.4202	2.411	13	119.4337	2.253	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:3:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]N[5]O)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]N[5]O)(CCO){1|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]C)	119.6635	3.443	2	119.6635	11.854	2	119.4202	2.411	13	119.4337	2.253	15	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:4:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]HH)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]HH)(CCO){1|O<2>,2|C<4>,6|H<1>}	O(CC[5,6]C)	120.8765	0.155	2	120.8765	0.024	2	120.8765	0.024	2	120.7837	0.038	3	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5,6]	O	4:4:1:	4:4:4:3:	3:	C[5,6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HO)(C[5]C[5]HH)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HO)(C[5]C[5]HH)(CCO){2|C<3>,6|H<1>}	O(CC[5,6]C)	120.5980	0.000	1	120.5980	0.000	1	120.5980	0.000	1	120.7837	0.038	3	123.2415	7.032	581	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	2:2:3:1:	3:	C[6a]-3:C[5]-4:O-1:	O[5]-2:O[5]-2:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]O[5]2H)(O)	C[5](O[5]C[5,5])2(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]O[5]2H)(O)	C[5](O[5]C[5,5])2(CC[6a]O)(H){1|C<3>,1|H<1>,2|O<2>}	O(CC[6a]C[5])	118.9929	0.540	10	118.9929	0.292	10	118.9929	0.292	10	118.9929	0.292	10	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]N[5]2H)(O)	C[5](N[5]C[6a]C[5])2(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]N[5]2H)(O)	C[5](N[5]C[6a]C[5])2(CC[6a]O)(H){4|C<3>,4|H<1>}	O(CC[6a]C[5])	117.7070	0.000	1	117.7070	0.000	1	117.7070	0.000	1	117.7070	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	3:3:3:4:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-3:C[5]-3:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH){1|H<1>,2|C<4>}	O(CC[6a]C[5])	118.6070	0.000	1	118.8805	0.150	2	118.8805	0.150	2	118.8805	0.150	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	3:3:3:4:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-3:C[5]-3:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH){3|C<4>}	O(CC[6a]C[5])	119.1540	0.000	1	118.8805	0.150	2	118.8805	0.150	2	118.8805	0.150	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5])(C[5]N[5]CO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5])(C[5]N[5]CO)(CC[6a]O)(H){2|C<3>,2|C<4>}	O(CC[6a]C[5])	118.4830	0.000	1	118.4830	0.000	1	118.4830	0.000	1	118.4830	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:2:3:1:	3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5a]O)(H)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5a]O)(H){1|O<1>,2|H<1>}	O(CC[5a]C[5])	120.3450	0.000	1	120.3450	0.000	1	120.0270	0.202	2	120.0270	0.202	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:2:3:1:	3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5a]O)(H)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5a]O)(H){1|C<4>,1|O<1>,2|C<3>}	O(CC[5a]C[5])	119.7090	0.000	1	119.7090	0.000	1	120.0270	0.202	2	120.0270	0.202	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:2:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-2:C-3:C-4:	C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]C)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CN[5]O)(CH3)	O(CC[5]N[5])	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]C)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CN[5]O)(CH3){1|O<1>,2|C<3>}	O(CC[5]N[5])	120.5720	0.000	1	120.5720	0.000	1	120.5720	0.000	1	119.9780	0.706	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:2:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:O[5]-2:C-3:C-4:	C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]O[5]C)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CN[5]O)(CHHO)	O(CC[5]N[5])	C(N[5]C[5,5,6]S[5])(C[5]C[5]O[5]C)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CN[5]O)(CHHO){1|C<4>,3|H<1>}	O(CC[5]N[5])	119.3840	0.000	1	119.3840	0.000	1	119.3840	0.000	1	119.9780	0.706	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5a]O)(H)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5a]O)(H){3|H<1>}	O(CC[5a]C[5])	120.3970	0.000	1	120.3970	0.000	1	120.3970	0.000	1	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CC[5a]O)(H)	O(CC[5a]C[5])	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CC[5a]O)(H){2|C<3>}	O(CC[5a]C[5])	121.1590	0.000	1	121.1590	0.000	1	121.1590	0.000	1	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2H)(O)	C[5](C[5]C[5a]C[5]H)(C[5]N[5]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2H)(O)	C[5](C[5]C[5a]C[5]H)(C[5]N[5]C)(CC[6a]O)(H){3|C<3>}	O(CC[6a]C[5])	121.5825	0.025	2	121.5825	0.001	2	120.2515	1.303	16	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(CC[6a]O)(H){1|H<1>,2|C<4>}	O(CC[6a]C[5])	117.5990	0.000	1	117.5990	0.000	1	120.2515	1.303	16	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(CC[6a]O)(H){1|H<1>,4|C<3>}	O(CC[6a]C[5])	118.7140	0.000	1	118.7140	0.000	1	120.2515	1.303	16	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	119.5180	0.000	1	119.5180	0.000	1	120.2515	1.303	16	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CC[6a]O)(H){3|H<1>}	O(CC[6a]C[5])	120.0940	0.000	1	120.0940	0.000	1	120.2515	1.303	16	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)(H){2|H<1>}	O(CC[6a]C[5])	118.8480	0.000	1	118.8480	0.000	1	120.2515	1.303	16	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)(H){2|C<3>,3|H<1>}	O(CC[6a]C[5])	120.5122	0.587	6	120.5122	0.344	6	120.2515	1.303	16	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O)(H){1|H<1>,3|C<3>}	O(CC[6a]C[5])	121.1930	0.000	1	121.2060	0.000	2	120.2515	1.303	16	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O)(H){2|H<1>,3|C<3>}	O(CC[6a]C[5])	121.2190	0.000	1	121.2060	0.000	2	120.2515	1.303	16	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]O)(H){2|C<3>,3|H<1>}	O(CC[6a]C[5])	120.6010	0.000	1	120.6010	0.000	1	120.2515	1.303	16	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CN[5]O)(H)	O(CC[5]N[5])	C(N[5]C[5,5,6]S[5])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CN[5]O)(H){1|C<4>,2|C<3>}	O(CC[5]N[5])	122.2590	0.000	1	122.2590	0.000	1	122.2590	0.000	1	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CN[5]O)(H)	O(CC[5]N[5])	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CN[5]O)(H){2|C<3>,2|H<1>}	O(CC[5]N[5])	122.5070	0.000	1	122.5070	0.000	1	122.9080	0.322	2	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[5]O)(H)	O(CC[5]N[5])	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[5]O)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]N[5])	123.3090	0.000	1	123.3090	0.000	1	122.9080	0.322	2	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	N[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CN[5a]O)(H)	O(CN[5a]C[5])	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CN[5a]O)(H){1|C<3>,3|H<1>}	O(CN[5a]C[5])	123.5080	0.000	1	123.5080	0.000	1	123.5080	0.000	1	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:1:	3:	N[6]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(N[6]C[6,6a]C[6])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H)	O(CC[5]N[6])	C(N[6]C[6,6a]C[6])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H){4|H<1>}	O(CC[5]N[6])	120.3020	0.733	2	120.3020	0.537	2	120.3020	0.537	2	120.7403	1.925	24	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:2:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2O)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]O)(OH)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2O)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]O)(OH){1|C<4>,2|H<1>}	O(CC[6a]C[5])	117.3495	0.214	2	117.3495	0.046	2	117.3495	0.046	2	117.3495	0.046	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:3:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]O)(COO)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]O)(COO){4|H<1>}	O(CC[6a]C[5])	120.6030	0.000	1	120.6030	0.000	1	120.6030	0.000	1	120.6030	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:3:3:4:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH){1|S<4>,2|H<1>}	O(CC[6a]C[5])	119.0840	0.000	1	119.0840	0.000	1	119.0840	0.000	1	119.0840	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5a]C[5a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]CO)(CC[5a]O)(H)	O(CC[5a]C[5])	C(C[5a]C[5a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]CO)(CC[5a]O)(H){1|H<1>,3|C<4>}	O(CC[5a]C[5])	121.5680	0.000	1	121.5680	0.000	1	121.1227	1.854	3	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5]H)(CC[5a]O)(H)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5]H)(CC[5a]O)(H){5|C<3>}	O(CC[5a]C[5])	119.5940	0.000	1	119.5940	0.000	1	121.1227	1.854	3	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5a]N[5a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[5a]O)(H)	O(CC[5a]C[5])	C(C[5a]N[5a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[5a]O)(H){1|H<1>,4|C<3>}	O(CC[5a]C[5])	122.2060	0.000	1	122.2060	0.000	1	121.1227	1.854	3	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6])(C[5]C[5]2H)(O)	C[5](C[5]C[5a]O[5]H)(C[5]C[6a]N[5]H)(CC[6]O)(H)	O(CC[5]C[6])	C(C[6]C[6]N[6])(C[5]C[5]2H)(O)	C[5](C[5]C[5a]O[5]H)(C[5]C[6a]N[5]H)(CC[6]O)(H){1|S<2>,4|C<3>}	O(CC[5]C[6])	120.7980	0.000	1	120.7980	0.000	1	120.7980	0.000	1	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]C[6a]O)(C[5]N[5,5]C[6a]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,5]C[6a]O)(C[5]N[5,5]C[6a]H)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	O(CC[6a]C[5])	119.1370	0.000	1	119.1370	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(CC[6a]O)(H){2|C<4>}	O(CC[6a]C[5])	120.7830	0.000	1	120.7830	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	120.2620	0.016	2	120.2620	0.000	2	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	119.9030	0.000	1	119.9030	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HS)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HS)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	121.2337	0.219	3	121.2337	0.048	3	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]C[5])	119.4675	0.721	2	119.4675	0.519	2	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(CC[6a]O)(H){4|C<3>}	O(CC[6a]C[5])	120.9080	0.000	1	120.9080	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]HO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]HO)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	120.0260	1.633	2	120.0260	2.668	2	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CC[6a]O)(H){1|C<3>,2|H<1>}	O(CC[6a]C[5])	119.6585	0.036	2	119.6585	0.001	2	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]O)(H){1|O<1>,2|H<1>}	O(CC[6a]C[5])	120.6185	1.217	2	120.6185	1.481	2	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)(H){2|C<3>,2|H<1>}	O(CC[6a]C[5])	120.3735	0.132	2	120.3330	0.091	4	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)(H){4|H<1>}	O(CC[6a]C[5])	120.2925	0.500	2	120.3330	0.091	4	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]O)(H){1|S<4>,2|H<1>}	O(CC[6a]C[5])	120.6180	0.642	5	120.6180	0.413	5	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)(H){1|O<1>}	O(CC[6a]C[5])	119.0890	0.000	1	119.0890	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]O)(H){1|O<1>,2|H<1>}	O(CC[6a]C[5])	120.4040	0.000	1	120.3245	0.013	2	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]O)(H){1|O<2>,3|H<1>}	O(CC[6a]C[5])	120.2450	0.000	1	120.3245	0.013	2	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O)(H){1|C<4>,3|H<1>}	O(CC[6a]C[5])	120.8510	0.164	2	120.8510	0.027	2	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|S<4>}	O(CC[6a]C[5])	121.6300	0.000	1	121.6300	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CC[6a]O)(H){2|H<1>}	O(CC[6a]C[5])	117.0950	0.000	1	117.0950	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(CC[6a]O)(H){1|C<3>,1|H<1>}	O(CC[6a]C[5])	121.7920	0.000	1	121.7920	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]2S[5])(C[5]C[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]2S[5])(C[5]C[5]CH)(CC[6a]O)(H){2|H<1>,4|C<3>}	O(CC[6a]C[5])	120.4570	0.000	1	120.4570	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[3]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[3]C[5]H)(CC[6a]O)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[6a]C[5])	120.5240	0.000	1	120.5240	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(CC[6a]O)(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	O(CC[6a]C[5])	120.1140	0.000	1	120.1140	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H){1|H<1>,3|C<3>}	O(CC[6a]C[5])	121.7385	0.702	2	120.8850	3.328	4	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H){2|H<1>,4|C<3>}	O(CC[6a]C[5])	120.0315	2.565	2	120.8850	3.328	4	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CO)(CC[6a]O)(H){1|O<1>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	120.8930	0.000	1	120.8930	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H){1|O<1>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	120.5990	0.000	1	121.1792	0.275	5	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6a]C[5])	121.4340	0.517	3	121.1792	0.275	5	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)(H){3|C<3>,3|H<1>}	O(CC[6a]C[5])	120.9950	0.000	1	121.1792	0.275	5	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(CC[6a]O)(H){3|H<1>,5|C<3>}	O(CC[6a]C[5])	118.9470	0.000	1	118.9470	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	O(CC[6a]C[5])	120.4040	0.148	2	120.1178	0.581	4	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]O)(H){2|H<1>,5|C<3>}	O(CC[6a]C[5])	119.8315	1.180	2	120.1178	0.581	4	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)2(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)2(CC[6a]O)(H){2|H<1>,6|C<3>}	O(CC[6a]C[5])	120.0130	0.000	1	120.0130	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(CC[6a]O)(H){2|C<3>,4|H<1>}	O(CC[6a]C[5])	120.8870	0.027	2	120.8870	0.001	2	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[4]O[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[4]O[5]H)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]C[5])	120.6130	0.000	1	120.6130	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]C[5])	119.8610	0.383	2	119.8137	0.446	6	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|O<1>,3|C<3>}	O(CC[6a]C[5])	119.7900	0.832	4	119.8137	0.446	6	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CC[6a]O)(H){3|C<3>,3|H<1>}	O(CC[6a]C[5])	118.9940	0.000	1	118.9940	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|H<1>,3|C<3>}	O(CC[6a]C[5])	119.2464	0.402	5	119.2464	0.162	5	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CC[6a]O)(H){1|H<1>,3|C<3>}	O(CC[6a]C[5])	121.3590	0.000	1	121.3590	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CH)(CC[6a]O)(H){3|C<3>}	O(CC[6a]C[5])	119.1490	1.199	3	119.1490	1.436	3	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]C)(C[5]C[5]HO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]C)(C[5]C[5]HO)(CC[6a]O)(H){2|C<3>,2|H<1>}	O(CC[6a]C[5])	119.8360	0.000	1	119.8360	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|N<2>,2|C<3>}	O(CC[6a]C[5])	119.1420	0.000	1	119.1420	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]HO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]HO)(CC[6a]O)(H){2|C<3>,2|H<1>}	O(CC[6a]C[5])	120.0850	0.000	1	120.0850	0.000	1	120.2146	0.984	75	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(N[5]C[5,6a]C[5])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CN[5]O)(H)	O(CC[5]N[5])	C(N[5]C[5,6a]C[5])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CN[5]O)(H){2|H<1>,5|C<3>}	O(CC[5]N[5])	121.3190	0.000	1	121.3190	0.000	1	122.2850	0.720	3	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(N[5]C[5]N[5])(C[5]C[5]2H)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]O)(H)	O(CC[5]N[5])	C(N[5]C[5]N[5])(C[5]C[5]2H)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]O)(H){1|C<4>,3|C<3>}	O(CC[5]N[5])	122.7680	0.199	2	122.7680	0.040	2	122.2850	0.720	3	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:1:	3:	N[5a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CN[5a]O)(H)	O(CN[5a]C[5])	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CN[5a]O)(H){2|H<1>,5|C<3>}	O(CN[5a]C[5])	124.8447	0.545	3	124.8447	0.297	3	124.8447	0.297	3	120.4900	1.811	85	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:2:	3:	C[5a]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]C[5]H)(CC[5a]O)(CN)	O(CC[5a]C[5])	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]C[5]H)(CC[5a]O)(CN){1|C<4>,1|N<3>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	O(CC[5a]C[5])	116.5290	0.000	1	116.5290	0.000	1	117.5637	0.959	3	117.4263	1.456	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:2:	3:	C[5a]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[5a]O)(CN)	O(CC[5a]C[5])	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[5a]O)(CN){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5a]C[5])	118.0810	0.559	2	118.0810	0.312	2	117.5637	0.959	3	117.4263	1.456	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:2:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(CN)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(CN){2|C<2>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	116.2075	0.428	2	116.2075	0.183	2	116.6570	0.698	3	117.4263	1.456	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:2:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CC[6a]O)(CN)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CC[6a]O)(CN){2|C<3>,2|H<1>}	O(CC[6a]C[5])	117.5560	0.000	1	117.5560	0.000	1	116.6570	0.698	3	117.4263	1.456	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:2:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:N-2:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2N)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(NC)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2N)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(NC){4|H<1>}	O(CC[6a]C[5])	119.3220	0.000	1	119.3220	0.000	1	119.3220	0.000	1	117.4263	1.456	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5,6a]HH)2(CC[6a]O)(COO)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5,6a]HH)2(CC[6a]O)(COO){2|C<3>}	O(CC[6a]C[5])	120.9145	0.667	2	120.9145	0.445	2	120.5127	1.836	4	120.5127	1.836	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]O)(CCH)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]O)(CCH){1|S<4>,2|H<1>}	O(CC[6a]C[5])	118.6250	0.000	1	118.6250	0.000	1	120.5127	1.836	4	120.5127	1.836	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(COO)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(COO){2|H<1>}	O(CC[6a]C[5])	121.5970	0.000	1	121.5970	0.000	1	120.5127	1.836	4	120.5127	1.836	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	3:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)	116.5220	0.617	2	116.5220	0.380	2	116.5220	0.380	2	116.3145	0.734	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	3:4:3:1:	3:	C[5]-4:O-1:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[4,5]C[5]H)(O)2	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]N[4,5]C[5]H)(O)2	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	117.0035	0.419	2	117.0035	0.176	2	117.0035	0.176	2	116.3145	0.734	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	3:4:3:1:	3:	C[5]-4:O-1:O-1:	N[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6a]C[5]H)(O)2	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6a]C[5]H)(O)2	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[5]O)	116.3890	1.121	2	116.3890	1.258	2	116.3890	1.258	2	116.3145	0.734	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	3:4:3:1:	3:	C[5]-4:O-1:S-1:	C[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(O)(S)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(COS)(H)	O(CC[5]S)	C(C[5]C[5,6]C[5]H)(O)(S)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(COS)(H){2|H<1>,3|C<4>}	O(CC[5]S)	115.3435	0.626	2	115.3435	0.392	2	115.3435	0.392	2	116.3145	0.734	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	3:4:3:2:	3:	C[5]-4:H-1:O-1:	N[5]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(H)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CHO)(OH)	O(CC[5]H)	C(C[5]C[5]N[5]O)(H)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CHO)(OH){3|C<3>}	O(CC[5]H)	121.5170	0.000	1	121.5170	0.000	1	121.5170	0.000	1	121.5170	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	3:4:4:3:	3:	C[5]-4:H-1:O-1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5,6]C)(H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(CHO)	O(CC[5]H)	C(C[5]C[5,6a]C[5,6]C)(H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(CHO){2|C<4>,4|C<3>,4|H<1>}	O(CC[5]H)	124.7380	0.000	1	124.7380	0.000	1	124.7380	0.000	1	118.3573	8.947	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	3:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5a]C[5]2)(O)2	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]O[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5a]C[5]2)(O)2	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]O[5]HH)(COO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[5]O)	117.1095	0.807	4	117.1095	0.651	4	117.1095	0.651	4	118.3573	8.947	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	3:4:4:3:	3:	C[5]-4:O-1:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(O)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(O)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(COO){2|C<3>,6|H<1>}	O(CC[5]O)	117.6625	1.955	2	117.6625	3.823	2	117.6625	3.823	2	118.3573	8.947	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:2:3:1:	3:	C[5]-4:Cl-1:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(Cl)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CClO)(H)	O(CC[5]Cl)	C(C[5]C[5]O[5]H)(Cl)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CClO)(H){2|C<4>}	O(CC[5]Cl)	128.0575	0.334	2	128.0575	0.112	2	128.0575	0.112	2	119.9435	26.531	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:2:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,5]C[6a]H)(O[5]C[5,5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,5]C[6a]H)(O[5]C[5,5])(COO)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)	117.1805	2.599	2	117.1805	6.753	2	117.2388	2.008	6	119.9435	26.531	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:2:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5]HO)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5]HO)(O[5]C[5])(COO)(H){1|N<3>,1|O<2>,2|H<1>}	O(CC[5]O)	117.2680	1.045	4	117.2680	1.092	4	117.2388	2.008	6	119.9435	26.531	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:2:4:3:	3:	C[5]-4:H-1:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCHH)(CHO)	O(CC[5]H)	C(C[5]C[5]O[5]C)(H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCHH)(CHO){1|O<1>,3|C<3>}	O(CC[5]H)	122.9260	0.000	1	122.9260	0.000	1	122.9260	0.000	1	118.2754	7.379	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:2:4:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(O)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(O)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	O(CC[5]O)	117.1128	0.910	4	117.1128	0.827	4	117.1128	0.827	4	118.2754	7.379	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:F-1:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(F)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CFO)(H)	O(CC[5]F)	C(C[5]C[5]N[5]H)(F)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CFO)(H){1|O<1>,2|H<1>}	O(CC[5]F)	128.7085	1.408	2	128.7085	1.982	2	128.7085	1.982	2	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[3,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[3,5]N[5]H)(O)2	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[3,5]N[5]H)(O)2	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H){5|H<1>}	O(CC[5]O)	117.2185	2.295	2	117.2185	5.265	2	117.2185	5.265	2	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)	118.0770	6.430	2	117.6493	7.273	10	117.6079	7.907	24	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	116.6835	1.158	2	117.6493	7.273	10	117.6079	7.907	24	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)	117.8287	2.017	6	117.6493	7.273	10	117.6079	7.907	24	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<4>,1|O<1>}	O(CC[5]O)	117.4795	2.351	2	117.5120	3.513	10	117.6079	7.907	24	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	117.6350	2.130	6	117.5120	3.513	10	117.6079	7.907	24	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){4|H<1>}	O(CC[5]O)	117.1755	1.753	2	117.5120	3.513	10	117.6079	7.907	24	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]Pt)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]Pt)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	118.3010	8.819	2	118.3010	77.775	2	117.6079	7.907	24	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H){1|N<3>}	O(CC[5]O)	117.1870	2.362	2	117.1870	5.578	2	117.6079	7.907	24	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	N[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]N[5]2H)(O)2	C[5](N[5]C[5,6]HH)(N[5]C[5,6]H)(COO)(H)	O(CC[5]O)	C(C[5]N[5]2H)(O)2	C[5](N[5]C[5,6]HH)(N[5]C[5,6]H)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	116.0710	1.691	2	116.0710	2.861	2	116.4465	3.406	4	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	N[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]N[5]2H)(O)2	C[5](N[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]N[5]2H)(O)2	C[5](N[5]C[5]HH)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	116.8220	2.606	2	116.8220	6.793	2	116.4465	3.406	4	118.1322	14.280	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:3:2:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(O)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(O)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(OH){1|C<4>,1|H<1>}	O(CC[5]O)	115.8155	0.586	2	115.8155	0.344	2	115.8155	0.344	2	115.8155	0.344	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:3:4:3:	3:	C[5]-4:H-1:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(H)(O)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(CHO)	O(CC[5]H)	C(C[5]C[5]N[5]C)(H)(O)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(CHO){1|C<4>,1|H<1>}	O(CC[5]H)	122.7485	0.214	2	122.7485	0.046	2	122.7485	0.046	2	122.7485	0.046	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:2:3:	3:	C[5]-4:H-1:O-1:	C[6]-4:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5]C[5]C[6]O[5])(H)(O)	C[5](C[6]C[5a,6]N[6]H)(C[5]C[5]HH)(O[5]N[5])(CHO)	O(CC[5]H)	C(C[5]C[5]C[6]O[5])(H)(O)	C[5](C[6]C[5a,6]N[6]H)(C[5]C[5]HH)(O[5]N[5])(CHO){1|C<4>,1|N<3>,3|C<3>}	O(CC[5]H)	125.3090	0.000	1	125.3090	0.000	1	125.3090	0.000	1	125.3090	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:Cl-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(Cl)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CClO)(H)	O(CC[5]Cl)	C(C[5]C[5]N[5]H)(Cl)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CClO)(H){4|H<1>}	O(CC[5]Cl)	125.9113	0.638	3	125.9113	0.408	3	125.9113	0.408	3	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CHO)(H)	O(CC[5]H)	C(C[5]C[5,5]C[5,6]H)(H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CHO)(H){2|C<3>,2|C<4>,3|H<1>}	O(CC[5]H)	125.5020	0.000	1	126.9535	4.214	2	126.9535	4.214	2	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CHO)(H)	O(CC[5]H)	C(C[5]C[5,5]C[5,6]H)(H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CHO)(H){3|H<1>,4|C<4>}	O(CC[5]H)	128.4050	0.000	1	126.9535	4.214	2	126.9535	4.214	2	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(H)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]CH)(CHO)(H)	O(CC[5]H)	C(C[5]C[5,5]C[5]H)(H)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]CH)(CHO)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	O(CC[5]H)	122.6190	0.000	1	122.6190	0.000	1	124.5125	1.698	4	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(H)(O)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]CH)(CHO)(H)	O(CC[5]H)	C(C[5]C[5,5]C[5]H)(H)(O)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]CH)(CHO)(H){2|C<3>,3|H<1>}	O(CC[5]H)	125.2665	0.472	2	125.2665	0.222	2	124.5125	1.698	4	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(H)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHO)(H)	O(CC[5]H)	C(C[5]C[5,5]C[5]H)(H)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]H)	124.8980	0.000	1	124.8980	0.000	1	124.5125	1.698	4	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]2H)(H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]2)(CHO)(H)	O(CC[5]H)	C(C[5]C[5,6]2H)(H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]2)(CHO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[5]H)	126.7100	0.000	1	126.7100	0.000	1	126.7100	0.000	1	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(H)(O)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]CO)(CHO)(H)	O(CC[5]H)	C(C[5]C[5,6]C[5]H)(H)(O)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]CO)(CHO)(H){1|H<1>,1|O<1>,4|C<4>}	O(CC[5]H)	123.7665	1.087	2	123.7665	1.181	2	124.0414	0.553	5	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5]H)(CHO)(H)	O(CC[5]H)	C(C[5]C[5,6]C[5]H)(H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5]H)(CHO)(H){1|O<2>,3|C<3>,3|H<1>}	O(CC[5]H)	124.8750	0.000	1	124.8750	0.000	1	124.0414	0.553	5	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CH)(CHO)(H)	O(CC[5]H)	C(C[5]C[5,6]C[5]H)(H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CH)(CHO)(H){1|C<3>,1|O<2>,3|H<1>}	O(CC[5]H)	123.6290	0.000	1	123.6290	0.000	1	124.0414	0.553	5	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(H)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(CHO)(H)	O(CC[5]H)	C(C[5]C[5,6]C[5]H)(H)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(CHO)(H){2|C<2>,5|C<3>}	O(CC[5]H)	124.1700	0.000	1	124.1700	0.000	1	124.0414	0.553	5	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CHO)(H)	O(CC[5]H)	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CHO)(H){1|N<2>,2|H<1>,3|C<3>}	O(CC[5]H)	124.2105	0.279	2	125.9840	4.898	4	125.3293	2.184	13	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CHO)(H)	O(CC[5]H)	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CHO)(H){2|H<1>,4|C<3>}	O(CC[5]H)	127.7575	1.426	2	125.9840	4.898	4	125.3293	2.184	13	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CHO)(H)	O(CC[5]H)	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CHO)(H){2|C<3>,4|H<1>}	O(CC[5]H)	126.9020	0.000	1	126.9020	0.000	1	125.3293	2.184	13	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO)(H)	O(CC[5]H)	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO)(H){2|C<2>,2|C<3>,2|H<1>}	O(CC[5]H)	125.0870	1.294	2	125.0870	1.674	2	125.3293	2.184	13	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(CHO)(H)	O(CC[5]H)	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(CHO)(H){1|C<4>,1|N<2>,1|N<3>,2|H<1>,3|C<3>}	O(CC[5]H)	125.7260	0.378	2	125.7260	0.143	2	125.3293	2.184	13	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CHO)(H)	O(CC[5]H)	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CHO)(H){2|C<3>,2|H<1>}	O(CC[5]H)	124.1760	0.000	1	124.1475	0.002	2	125.3293	2.184	13	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CHO)(H)	O(CC[5]H)	C(C[5]C[5]2H)(H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CHO)(H){3|C<3>}	O(CC[5]H)	124.1190	0.000	1	124.1475	0.002	2	125.3293	2.184	13	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(H)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]CH)(CHO)(H)	O(CC[5]H)	C(C[5]C[5]2H)(H)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]CH)(CHO)(H){1|C<4>,3|C<3>}	O(CC[5]H)	124.2610	0.061	2	124.2610	0.004	2	125.3293	2.184	13	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(COO)(H){1|C<3>,1|O<2>,3|H<1>}	O(CC[5]O)	117.0445	1.336	2	117.0445	1.784	2	117.8252	2.144	6	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	118.7985	1.484	2	118.7985	2.203	2	117.8252	2.144	6	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5,6]C[5]H)(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5,6]C[5]H)(C[5]C[5,6]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	O(CC[5]O)	117.6325	1.883	2	117.6325	3.546	2	117.8252	2.144	6	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	117.9065	0.764	2	117.9065	0.584	2	118.1307	1.238	10	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){4|H<1>}	O(CC[5]O)	117.9050	0.822	2	117.9050	0.675	2	118.1307	1.238	10	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H){1|C<3>,1|O<1>}	O(CC[5]O)	117.3140	0.266	2	117.3140	0.071	2	118.1307	1.238	10	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(COO)(H){4|H<1>}	O(CC[5]O)	119.1190	0.912	2	119.1190	0.832	2	118.1307	1.238	10	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)	118.4090	2.309	2	118.4090	5.333	2	118.1307	1.238	10	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)	116.4680	1.649	2	116.4680	2.719	2	116.8342	2.844	98	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	116.8167	0.768	4	116.3306	1.224	12	116.8342	2.844	98	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(COO)(H){4|H<1>}	O(CC[5]O)	116.0875	1.212	8	116.3306	1.224	12	116.8342	2.844	98	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){1|F<1>,3|H<1>}	O(CC[5]O)	116.5900	1.375	2	116.9387	3.004	76	116.8342	2.844	98	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	116.3972	1.990	8	116.9387	3.004	76	116.8342	2.844	98	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	117.0149	1.722	66	116.9387	3.004	76	116.8342	2.844	98	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]CC)(COO)(H){4|H<1>}	O(CC[5]O)	116.7040	4.705	2	116.7040	22.138	2	116.8342	2.844	98	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]CH)(COO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]O)	116.8600	1.478	2	116.8600	2.184	2	116.8342	2.844	98	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]HH)(COO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]O)	116.8780	2.058	2	116.8780	4.234	2	116.8342	2.844	98	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]S[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]S[5]HH)(N[5]C[5]HH)(COO)(H){2|H<1>}	O(CC[5]O)	116.3110	1.072	2	116.3110	1.149	2	116.8342	2.844	98	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	N[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5,6]C[5]H)(O)2	C[5](N[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5,5,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5,6]C[5]H)(O)2	C[5](N[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5,5,6]HH)(COO)(H){1|O<2>,2|C<4>,4|H<1>}	O(CC[5]O)	116.4915	1.149	2	116.4915	1.320	2	116.4915	1.320	2	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(O)2	C[5](N[5]C[6,6]C[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(O)2	C[5](N[5]C[6,6]C[5]H)(C[5]C[5]HH)(COO)(H){2|C<4>,5|H<1>}	O(CC[5]O)	116.5055	0.264	2	116.5055	0.070	2	116.5055	0.070	2	118.5609	13.164	146	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:2:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHO)(CC)	O(CC[5]H)	C(C[5]C[5]2C)(H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHO)(CC){1|H<1>,3|C<3>}	O(CC[5]H)	124.8000	0.000	1	124.8000	0.000	1	124.8000	0.000	1	118.4607	31.081	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:3:2:	3:	C[5]-4:O-1:O-1:	C[5]-4:N[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(O)2	C[5](C[5]C[5]CH)(N[5]N[5]CC)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]N[5]O)(O)2	C[5](C[5]C[5]CH)(N[5]N[5]CC)(COO)(OH){1|C<3>}	O(CC[5]O)	115.2910	1.372	2	115.2910	1.882	2	115.2910	1.882	2	118.4607	31.081	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:H-1:O-1:	C[5,5]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5,6]C)(H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CH3)(CHO)	O(CC[5]H)	C(C[5]C[5,5]C[5,6]C)(H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CH3)(CHO){2|C<3>,2|C<4>,3|H<1>}	O(CC[5]H)	125.0630	0.000	1	125.0630	0.000	1	125.0630	0.000	1	120.4704	20.675	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:H-1:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(H)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO)	O(CC[5]H)	C(C[5]C[5,5]C[5]C)(H)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5]H)	124.9730	0.000	1	124.9730	0.000	1	124.9730	0.000	1	120.4704	20.675	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:H-1:O-1:	C[5,6]-4:C[5,6]-4:C-4:C-3:	C-3:	C(C[5]C[5,6]2C)(H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]2)(CH3)(CHO)	O(CC[5]H)	C(C[5]C[5,6]2C)(H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]2)(CH3)(CHO){1|C<3>,3|C<4>,3|H<1>}	O(CC[5]H)	125.8630	0.000	1	125.8630	0.000	1	125.8630	0.000	1	120.4704	20.675	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(H)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CH3)(CHO)	O(CC[5]H)	C(C[5]C[5]2C)(H)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CH3)(CHO){1|H<1>,3|C<4>}	O(CC[5]H)	125.5900	0.000	1	125.5900	0.000	1	124.9545	0.808	2	120.4704	20.675	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:H-1:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(H)(O)	C[5](C[5]C[5]ReC)(C[5]C[5]HH)(CH3)(CHO)	O(CC[5]H)	C(C[5]C[5]2C)(H)(O)	C[5](C[5]C[5]ReC)(C[5]C[5]HH)(CH3)(CHO){1|C<3>,2|H<1>}	O(CC[5]H)	124.3190	0.000	1	124.3190	0.000	1	124.9545	0.808	2	120.4704	20.675	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[3,5]-4:C[5]-4:N-4:C-3:	C-3:	C(C[5]C[3,5]C[5]N)(O)2	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NH3)(COO)	O(CC[5]O)	C(C[5]C[3,5]C[5]N)(O)2	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NH3)(COO){1|C<3>,1|F<1>,3|H<1>}	O(CC[5]O)	116.5775	0.156	2	116.5775	0.024	2	116.5775	0.024	2	120.4704	20.675	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-4:C-3:	C-3:	C(C[5]C[5]2N)(O)2	C[5](C[5]C[5,6a]HH)2(NH3)(COO)	O(CC[5]O)	C(C[5]C[5]2N)(O)2	C[5](C[5]C[5,6a]HH)2(NH3)(COO){2|C<3>}	O(CC[5]O)	116.5470	0.109	2	116.5470	0.012	2	116.5528	1.186	4	120.4704	20.675	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-4:C-3:	C-3:	C(C[5]C[5]2N)(O)2	C[5](C[5]C[5]HH)2(NCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2N)(O)2	C[5](C[5]C[5]HH)2(NCHH)(COO){4|H<1>}	O(CC[5]O)	116.5585	1.883	2	116.5585	3.546	2	116.5528	1.186	4	120.4704	20.675	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	2:2:3:1:	3:	C[5]-4:O-2:O-1:	O[5]-2:S[5]-2:C-3:H-1:	C-3:	C(C[5]O[5]S[5]H)(OC[6])(O)	C[5](O[5]C[5])(S[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]O[5]S[5]H)(OC[6])(O)	C[5](O[5]C[5])(S[5]C[5])(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	123.0640	0.000	1	123.0640	0.000	1	123.0640	0.000	1	123.0640	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	2:2:4:3:	3:	C[5]-4:O-2:O-1:	O[5]-2:O[5]-2:C-4:C-3:	C-3:	C(C[5]O[5]2C)(OC)(O)	C[5](O[5]C[5])2(CH3)(COO)	O(CC[5]O)	C(C[5]O[5]2C)(OC)(O)	C[5](O[5]C[5])2(CH3)(COO){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	123.6170	0.000	1	123.6170	0.000	1	120.9415	14.317	2	120.9415	14.317	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	2:2:4:3:	3:	C[5]-4:O-2:O-1:	O[5]-2:O[5]-2:C-4:C-3:	C-3:	C(C[5]O[5]2C)(OH)(O)	C[5](O[5]C[5])2(CC3)(COO)	O(CC[5]O)	C(C[5]O[5]2C)(OH)(O)	C[5](O[5]C[5])2(CC3)(COO){1|C<4>,1|O<1>,1|O<2>}	O(CC[5]O)	118.2660	0.000	1	118.2660	0.000	1	120.9415	14.317	2	120.9415	14.317	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	2:3:4:3:	3:	C[5]-4:O-2:O-1:	O[5]-2:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](O[5]C[5,5])(C[5]C[5]O)(CC[6a]HO)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](O[5]C[5,5])(C[5]C[5]O)(CC[6a]HO)(COO){2|C<4>,2|H<1>}	O(CC[5]O)	125.1910	0.000	1	125.1910	0.000	1	125.1910	0.000	1	125.1910	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6a]O[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]N[6a])(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]O[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]N[6a])(O[5]C[5])(COO)(H){1|O<1>,2|C<3>}	O(CC[5]O)	125.0210	0.000	1	125.0210	0.000	1	125.0210	0.000	1	123.6777	3.272	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6a]S[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]S[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(COO)(H){2|C<3>,3|H<1>}	O(CC[5]O)	124.3910	0.000	1	124.3910	0.000	1	124.3910	0.000	1	123.6777	3.272	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]C)(O[5]N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]C)(O[5]N[5])(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	121.6210	0.000	1	121.6210	0.000	1	121.6210	0.000	1	123.6777	3.272	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:O[5]-2:C-3:O-2:	C-3:	C(C[5]C[5,6a]O[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(COO)(OC)	O(CC[5]O)	C(C[5]C[5,6a]O[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(COO)(OC){1|H<1>,3|C<3>}	O(CC[5]O)	125.3420	0.000	1	125.3420	0.000	1	125.3420	0.000	1	125.3420	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-2:C-3:C-3:	C-3:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCN)(COO)	O(CC[5]O)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCN)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]O)	123.6810	0.000	1	123.6810	0.000	1	123.6810	0.000	1	124.0495	1.282	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]C[6])(O[5]C[5,6a])(COO)2	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]C[6])(O[5]C[5,6a])(COO)2{4|C<3>}	O(CC[5]O)	124.2015	0.900	2	124.2015	0.810	2	123.7862	0.360	5	124.0495	1.282	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CCH)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CCH)(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	123.5150	0.000	1	123.5150	0.000	1	123.7862	0.360	5	124.0495	1.282	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5]C)(O[5]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5]C)(O[5]C[5])(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)	123.5065	0.233	2	123.5065	0.054	2	123.7862	0.360	5	124.0495	1.282	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:S[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]S[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(S[5]C[5,6a])(COO)2	O(CC[5]O)	C(C[5]C[5]S[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(S[5]C[5,6a])(COO)2{2|C<3>}	O(CC[5]O)	123.5230	0.584	2	123.5230	0.341	2	123.5230	0.341	2	124.0495	1.282	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:S[5]-2:C-3:C-3:	C-3:	C(C[5]N[5]S[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(COO)2	O(CC[5]O)	C(C[5]N[5]S[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)	125.2030	1.838	2	125.2030	3.380	2	124.0347	2.209	6	124.0495	1.282	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:S[5]-2:C-3:C-3:	C-3:	C(C[5]N[5]S[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(S[5]C[5])(COO)2	O(CC[5]O)	C(C[5]N[5]S[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(S[5]C[5])(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)	123.4505	1.091	4	123.4505	1.190	4	124.0347	2.209	6	124.0495	1.282	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:	C[5]-4:O-2:O-1:	S[5]-3:S[5]-2:C-3:C-3:	C-3:	C(C[5]S[5]2C)(OC)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(COO)	O(CC[5]O)	C(C[5]S[5]2C)(OC)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(COO){4|H<1>}	O(CC[5]O)	125.4630	1.170	2	125.4630	1.368	2	125.4630	1.368	2	124.0495	1.282	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,6a]O[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]O[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	124.5842	1.054	4	124.5842	1.110	4	124.5842	1.110	4	124.4181	1.313	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]O)(N[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]O)(N[5]C[5])(CH3)(COO){1|C<3>}	O(CC[5]O)	125.2080	0.628	2	125.2080	0.394	2	125.2080	0.394	2	124.4181	1.313	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO){1|C<3>,3|C<4>}	O(CC[5]O)	124.0410	0.000	1	123.2635	1.209	2	124.3474	1.492	8	124.4181	1.313	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO){4|C<4>}	O(CC[5]O)	122.4860	0.000	1	123.2635	1.209	2	124.3474	1.492	8	124.4181	1.313	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(COO){2|C<3>}	O(CC[5]O)	122.5530	0.000	1	122.5530	0.000	1	124.3474	1.492	8	124.4181	1.313	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]H)(O[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]H)(O[5]C[5])(CH3)(COO){1|O<1>,1|O<2>}	O(CC[5]O)	125.1950	0.394	4	125.1950	0.155	4	124.3474	1.492	8	124.4181	1.313	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]O)(O[5]C[5])(CCCH)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]O)(O[5]C[5])(CCCH)(COO){1|C<4>,3|H<1>}	O(CC[5]O)	124.9190	0.000	1	124.9190	0.000	1	124.3474	1.492	8	124.4181	1.313	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-2:C-4:C-3:	C-3:	C(C[5]N[5]2C)(OH)(O)	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO)	O(CC[5]O)	C(C[5]N[5]2C)(OH)(O)	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO){2|C<3>}	O(CC[5]O)	122.7400	0.000	1	122.7400	0.000	1	122.7400	0.000	1	124.4181	1.313	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:O-2:C-3:	C-3:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OC[6])(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OC[6])(COO){2|H<1>,4|C<3>}	O(CC[5]O)	125.0870	0.000	1	125.0870	0.000	1	125.0870	0.000	1	122.6147	5.230	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(COO){1|O<1>,3|H<1>,4|C<3>}	O(CC[5]O)	123.5870	0.000	1	123.5870	0.000	1	122.5195	2.279	2	122.6147	5.230	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(OH)(O)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]O[5])(OH)(O)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(COO){4|C<3>,5|H<1>}	O(CC[5]O)	121.4520	0.000	1	121.4520	0.000	1	122.5195	2.279	2	122.6147	5.230	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]S[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]N)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]S[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]N)(S[5]C[5])(COO){2|C<3>,5|H<1>}	O(CC[5]O)	123.4950	0.000	1	123.4950	0.000	1	123.4950	0.000	1	122.6147	5.230	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){1|Cl<1>,1|H<1>,1|S<2>,3|C<3>}	O(CC[5]O)	121.4240	0.000	1	121.5607	9.433	3	121.5607	9.433	3	122.6147	5.230	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){2|H<1>,4|C<3>}	O(CC[5]O)	124.6980	0.000	1	121.5607	9.433	3	121.5607	9.433	3	122.6147	5.230	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){3|C<3>,3|H<1>}	O(CC[5]O)	118.5600	0.000	1	121.5607	9.433	3	121.5607	9.433	3	122.6147	5.230	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)	125.2650	0.000	1	125.2650	0.000	1	125.2650	0.000	1	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5,6a]-3:C-3:H-1:	C-3:	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(H){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)	122.4550	0.000	1	122.4550	0.000	1	123.1895	1.079	2	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5,6a]-3:C-3:H-1:	C-3:	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(H){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)	123.9240	0.000	1	123.9240	0.000	1	123.1895	1.079	2	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6a]N[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]N[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(COO)(H){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	126.2280	0.000	1	126.2280	0.000	1	126.2280	0.000	1	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	O(CC[5]O)	124.1267	0.161	3	124.1267	0.026	3	123.9550	0.135	4	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]N)(C[5]P[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]N)(C[5]P[5]C)(COO)(H){1|P<3>,2|C<3>}	O(CC[5]O)	123.4400	0.000	1	123.4400	0.000	1	123.9550	0.135	4	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)(H){1|H<1>,2|C<4>}	O(CC[5]O)	125.1940	0.520	3	125.1940	0.270	3	124.4784	1.200	7	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a])(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a])(N[5]C[5,6]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)	123.5990	0.000	1	123.5990	0.000	1	124.4784	1.200	7	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(COO)(H){1|H<1>,2|C<4>}	O(CC[5]O)	123.3720	0.000	1	123.3720	0.000	1	124.4784	1.200	7	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]S)(COO)(H){1|C<4>,2|H<1>}	O(CC[5]O)	125.6460	0.000	1	125.6460	0.000	1	124.4784	1.200	7	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]2)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]2)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)	123.1500	0.000	1	123.1500	0.000	1	124.4784	1.200	7	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5a]-3:C[5]-3:C-3:H-1:	C-3:	C(C[5]N[5,5a]C[5]H)(OC)(O)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5a]C[5]H)(OC)(O)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(COO)(H){1|N<3>,3|C<3>}	O(CC[5]O)	124.1990	0.000	1	124.1990	0.000	1	124.1990	0.000	1	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)	122.9180	0.000	1	122.9180	0.000	1	123.4255	0.515	2	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)	123.9330	0.000	1	123.9330	0.000	1	123.4255	0.515	2	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[5]C)2(COO)(H)	O(CC[5]O)	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[5]C)2(COO)(H){4|H<1>}	O(CC[5]O)	122.7765	0.780	2	122.7765	0.608	2	123.2317	0.926	3	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[6a]C[5])2(COO)(H)	O(CC[5]O)	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[6a]C[5])2(COO)(H){1|H<1>,6|C<3>}	O(CC[5]O)	124.1420	0.000	1	124.1420	0.000	1	123.2317	0.926	3	124.0850	1.143	21	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]C)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]C)(COO)(OH){1|O<1>,2|C<4>}	O(CC[5]O)	122.2510	0.000	1	122.2510	0.000	1	122.2510	0.000	1	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]2O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6a]2O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)(OH){2|H<1>,4|C<3>}	O(CC[5]O)	123.1300	0.682	2	123.1300	0.465	2	123.1300	0.465	2	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(COO)(OH){1|C<4>,3|C<3>}	O(CC[5]O)	123.7510	0.000	1	123.7510	0.000	1	123.0570	0.465	5	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(OH){2|H<1>,4|C<3>}	O(CC[5]O)	122.7455	1.081	2	122.7455	1.169	2	123.0570	0.465	5	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(COO)(OH){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	123.0215	0.115	2	123.0215	0.013	2	123.0570	0.465	5	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5,6a]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(OH){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	O(CC[5]O)	122.5340	0.000	1	122.5340	0.000	1	122.3133	0.357	3	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5,6a]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)	122.2030	0.800	2	122.2030	0.641	2	122.3133	0.357	3	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]N[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO)	O(CC[5]O)	C(C[5]C[5,6a]N[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>,2|O<1>}	O(CC[5]O)	123.8290	0.000	1	123.8290	0.000	1	123.8290	0.000	1	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(COO)(OC)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(COO)(OC){1|C<3>,1|P<4>}	O(CC[5]O)	126.3990	0.000	1	126.3990	0.000	1	126.3990	0.000	1	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:S-2:	C-3:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO)(SS)	O(CC[5]O)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO)(SS){2|C<3>}	O(CC[5]O)	124.5020	0.000	1	124.5020	0.000	1	124.5020	0.000	1	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(OC)(O)	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH){1|H<1>,3|C<3>}	O(CC[5]O)	124.7900	0.000	1	124.7900	0.000	1	124.7900	0.000	1	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(COO)(OSi)	O(CC[5]O)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(COO)(OSi){3|C<3>,3|H<1>}	O(CC[5]O)	126.4670	0.000	1	126.4670	0.000	1	126.4670	0.000	1	123.5452	2.002	16	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,5a]C[6a]N[5])(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5a]C[6a]N[5])(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)(COO){1|O<1>,3|H<1>,4|C<3>}	O(CC[5]O)	124.6490	0.000	1	124.6490	0.000	1	124.6490	0.000	1	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:C-3:	C-3:	C(C[5]C[5,6a]2C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)2	O(CC[5]O)	C(C[5]C[5,6a]2C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)2{1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(CC[5]O)	124.3670	0.226	2	124.3670	0.051	2	124.3670	0.051	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)	124.0015	2.061	2	124.0015	4.249	2	124.0240	2.126	3	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	124.0690	0.000	1	124.0690	0.000	1	124.0240	2.126	3	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(COO){4|H<1>,6|C<3>}	O(CC[5]O)	127.6830	0.000	1	127.6830	0.000	1	127.6830	0.000	1	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]S[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]S[5]H)(COO){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)	122.5675	0.643	2	122.5675	0.413	2	122.5675	0.413	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO){1|O<2>,2|H<1>,5|C<3>}	O(CC[5]O)	122.9460	0.000	1	122.9460	0.000	1	125.4320	12.360	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(OC[6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(OC[6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO){1|C<4>,3|H<1>,4|C<3>}	O(CC[5]O)	127.9180	0.000	1	127.9180	0.000	1	125.4320	12.360	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO){1|F<1>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)	123.3490	1.404	4	123.3490	1.972	4	123.3490	1.972	4	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(COO)2	O(CC[5]O)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)	121.6260	2.294	2	121.6260	5.262	2	121.6260	5.262	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C)(C[5]N[5,6]C)(CCC)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C)(C[5]N[5,6]C)(CCC)(COO){1|C<3>,1|N<3>}	O(CC[5]O)	124.1060	0.000	1	124.1060	0.000	1	124.3315	1.465	6	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]2)(C[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]2)(C[5]C[5]C)(COO)2{1|Ru<10>,2|C<3>,2|C<4>}	O(CC[5]O)	125.5755	0.559	2	125.5755	0.313	2	124.3315	1.465	6	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCH)(COO){1|C<3>,3|H<1>}	O(CC[5]O)	124.7770	0.000	1	124.7770	0.000	1	124.3315	1.465	6	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(COO)2{1|C<3>}	O(CC[5]O)	122.9775	0.018	2	122.9775	0.000	2	124.3315	1.465	6	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2{1|C<3>,1|N<3>,2|H<1>}	O(CC[5]O)	124.3575	1.622	4	124.3575	2.630	4	123.6381	2.136	14	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]H)(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)	123.4445	0.750	2	123.4445	0.563	2	123.6381	2.136	14	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)	122.7493	1.049	4	122.7493	1.101	4	123.6381	2.136	14	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)2{1|C<2>,1|N<3>,2|C<3>}	O(CC[5]O)	125.1610	0.199	2	125.1610	0.040	2	123.6381	2.136	14	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(COO)2{2|H<1>,3|C<3>}	O(CC[5]O)	122.6475	2.016	2	122.6475	4.064	2	123.6381	2.136	14	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	125.2620	0.000	1	125.2620	0.000	1	125.2620	0.000	1	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5a]-3:C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5a]C[5]2)(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]O)2(COO)	O(CC[5]O)	C(C[5]C[5a]C[5]2)(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]O)2(COO){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O(CC[5]O)	126.3370	0.000	1	126.3370	0.000	1	126.3370	0.000	1	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5a]C[5]N[5])(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	O(CC[5]O)	C(C[5]C[5a]C[5]N[5])(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[5]O)	122.9855	0.151	2	122.9855	0.023	2	123.3517	0.414	3	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5a]C[5]N[5])(OC[6])(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	O(CC[5]O)	C(C[5]C[5a]C[5]N[5])(OC[6])(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[5]O)	124.0840	0.000	1	124.0840	0.000	1	123.3517	0.414	3	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	125.9090	0.000	1	125.9090	0.000	1	125.5005	0.334	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(COO){1|O<1>,2|C<3>,3|H<1>}	O(CC[5]O)	125.0920	0.000	1	125.0920	0.000	1	125.5005	0.334	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-3:C-3:C-3:	C-3:	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(COO)2{1|O<1>,1|O<2>,3|C<3>}	O(CC[5]O)	123.5770	0.161	2	123.5770	0.026	2	123.5770	0.026	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:C-3:	C-3:	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(COO)2{1|C<3>,1|C<4>,4|H<1>}	O(CC[5]O)	124.4240	2.855	2	124.4240	8.153	2	124.4240	8.153	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(COO)2{5|C<3>}	O(CC[5]O)	122.1205	1.092	2	122.1205	1.194	2	122.1205	1.194	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-3:N-3:	C-3:	C(C[5]C[5]N[5]N)(OC)(O)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN)	O(CC[5]O)	C(C[5]C[5]N[5]N)(OC)(O)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN){4|C<3>}	O(CC[5]O)	122.8220	0.000	1	122.8220	0.000	1	122.8220	0.000	1	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:C-3:	C-3:	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(COO)2{1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)	124.0750	0.707	2	124.0750	0.500	2	124.0750	0.500	2	123.8977	2.572	53	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[5a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,5a]C[5a]C[5])(OC)(O)	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5,5a]C[5a]C[5])(OC)(O)	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(COO){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	O(CC[5]O)	119.0200	0.000	1	119.0200	0.000	1	119.0200	0.000	1	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]CC)(COO)	O(CC[5]O)	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]CC)(COO){1|N<3>,4|C<3>,4|H<1>}	O(CC[5]O)	124.0540	0.000	1	124.0540	0.000	1	124.0540	0.000	1	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5a]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5a]N[5]C)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5a]N[5]C)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]H)(CH3)(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	122.3130	0.000	1	122.3130	0.000	1	122.3130	0.000	1	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<1>,3|C<3>}	O(CC[5]O)	123.5000	0.000	1	123.5000	0.000	1	124.0120	0.524	2	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CH3)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	124.5240	0.000	1	124.5240	0.000	1	124.0120	0.524	2	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]2C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]2C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	122.0470	0.021	2	122.0470	0.000	2	122.0470	0.000	2	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(COO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5]O)	125.0110	0.000	2	125.0110	0.000	2	125.0301	0.540	8	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	126.4980	0.000	1	126.4980	0.000	1	125.0301	0.540	8	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(COO){1|H<1>,2|C<3>}	O(CC[5]O)	124.5820	0.000	1	124.5820	0.000	1	125.0301	0.540	8	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(COO){1|H<1>,2|C<3>}	O(CC[5]O)	124.2575	0.260	2	124.2575	0.067	2	125.0301	0.540	8	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO){1|H<1>,4|C<3>}	O(CC[5]O)	125.3120	0.078	2	125.3120	0.006	2	125.0301	0.540	8	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO)(COO){1|O<2>,4|C<3>,4|H<1>}	O(CC[5]O)	126.3340	0.000	1	126.3340	0.000	1	123.0110	12.855	3	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(COO){2|C<4>,3|H<1>,4|C<3>}	O(CC[5]O)	119.2110	0.000	1	119.2110	0.000	1	123.0110	12.855	3	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]CH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]CH)(COO){3|H<1>,4|C<3>}	O(CC[5]O)	123.4880	0.000	1	123.4880	0.000	1	123.0110	12.855	3	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[5]O)	123.3260	0.000	1	123.3260	0.000	1	123.7528	2.023	6	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	122.0090	0.000	1	122.0090	0.000	1	123.7528	2.023	6	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]O)	123.7020	0.000	1	123.7020	0.000	1	123.7528	2.023	6	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]O)	125.3705	0.793	2	125.3705	0.628	2	123.7528	2.023	6	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]O)	122.7390	0.000	1	122.7390	0.000	1	123.7528	2.023	6	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]C)(C[5]N[5]H)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]C)(C[5]N[5]H)(CC[6a]HH)(COO){1|C<3>,1|C<4>}	O(CC[5]O)	123.9110	0.000	1	123.9110	0.000	1	124.7111	0.479	15	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	125.0550	0.000	1	124.7915	0.472	10	124.7111	0.479	15	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<3>,2|C<4>}	O(CC[5]O)	124.9670	0.394	3	124.7915	0.472	10	124.7111	0.479	15	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<4>,2|C<3>}	O(CC[5]O)	124.0030	0.000	1	124.7915	0.472	10	124.7111	0.479	15	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<4>,2|H<1>}	O(CC[5]O)	124.6103	0.913	4	124.7915	0.472	10	124.7111	0.479	15	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|H<1>,2|C<4>}	O(CC[5]O)	125.5150	0.000	1	124.7915	0.472	10	124.7111	0.479	15	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]O[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]O[5]O)(CH3)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	123.8750	0.000	1	123.8750	0.000	1	124.7111	0.479	15	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	124.2500	0.000	1	124.2500	0.000	1	124.7111	0.479	15	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC[6a])(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC[6a])(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(COO){1|C<4>}	O(CC[5]O)	125.3580	0.000	2	125.3580	0.000	2	124.7111	0.479	15	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO){2|C<3>}	O(CC[5]O)	125.1845	0.062	2	125.1845	0.004	2	124.0231	1.278	10	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO){2|C<3>}	O(CC[5]O)	124.7450	0.000	1	124.7450	0.000	1	124.0231	1.278	10	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	123.9700	0.000	1	123.9700	0.000	1	124.0231	1.278	10	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CHHO)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CHHO)(COO){1|C<3>,1|C<4>,1|O<1>}	O(CC[5]O)	124.2757	1.278	3	124.2757	1.634	3	124.0231	1.278	10	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO){1|O<1>,2|C<4>}	O(CC[5]O)	122.7490	0.352	2	122.7490	0.124	2	124.0231	1.278	10	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO){1|C<3>,1|O<1>}	O(CC[5]O)	122.8220	0.000	1	122.8220	0.000	1	124.0231	1.278	10	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(CH3)(COO){2|C<3>,2|C<4>}	O(CC[5]O)	123.3490	0.000	1	123.3490	0.000	1	124.0400	0.732	3	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	124.3855	0.865	2	124.3855	0.748	2	124.0400	0.732	3	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC[6a])(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC[6a])(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|O<1>,2|H<1>,5|C<3>}	O(CC[5]O)	124.9280	0.000	1	124.9280	0.000	1	124.9280	0.000	1	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO){5|C<3>}	O(CC[5]O)	124.0600	0.000	1	124.0600	0.000	1	123.6276	0.164	5	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO){3|C<3>}	O(CC[5]O)	123.5195	0.375	4	123.5195	0.140	4	123.6276	0.164	5	124.0583	2.043	58	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[5,6a]O[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,6a]O[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	123.3040	0.000	1	123.3040	0.000	1	123.8065	0.505	2	123.2350	1.055	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[5,6a]O[5]C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CH)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,6a]O[5]C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CH)(O[5]C[5])(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	124.3090	0.000	1	124.3090	0.000	1	123.8065	0.505	2	123.2350	1.055	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]C[5])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	122.5850	0.000	1	122.5850	0.000	1	123.3960	1.315	2	123.2350	1.055	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]N[5])(COO){2|H<1>}	O(CC[5]O)	124.2070	0.000	1	124.2070	0.000	1	123.3960	1.315	2	123.2350	1.055	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,2|C<3>}	O(CC[5]O)	122.7460	0.000	1	122.7460	0.000	1	122.9347	0.854	6	123.2350	1.055	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(COO){1|C<4>,3|H<1>}	O(CC[5]O)	122.4880	1.110	3	122.4880	1.233	3	122.9347	0.854	6	123.2350	1.055	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(CC[6a]HH)(O[5]C[5])(COO){1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)	123.6990	0.045	2	123.6990	0.002	2	122.9347	0.854	6	123.2350	1.055	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5])(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)	124.8540	0.000	1	124.8540	0.000	1	124.8540	0.000	1	123.2350	1.055	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]C[5])(COO){3|C<3>,3|H<1>}	O(CC[5]O)	121.9530	0.000	1	121.9530	0.000	1	121.9530	0.000	1	123.2350	1.055	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:N-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H){2|C<4>,5|H<1>}	O(CC[5]N)	117.1890	0.311	2	117.1890	0.097	2	117.1890	0.097	2	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]C[6a]O[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]C[6a]O[5]H)(COO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[5]O)	124.3710	0.000	1	124.3710	0.000	1	121.4925	16.572	2	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]CH)(COO)(H){1|C<2>,1|H<1>,2|C<3>}	O(CC[5]O)	118.6140	0.000	1	118.6140	0.000	1	121.4925	16.572	2	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-3:P[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]P[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(P[5]C[6a]2C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]P[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(P[5]C[6a]2C[5])(COO)(H){1|C<4>,2|O<2>,3|H<1>,4|C<3>}	O(CC[5]O)	124.0670	0.000	1	124.0670	0.000	1	124.0670	0.000	1	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6]C[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6]C[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(COO)(H){2|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)	125.4520	1.035	4	125.4520	1.070	4	125.4520	1.070	4	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,5|C<4>}	O(CC[5]O)	126.4990	0.000	1	126.4990	0.000	1	125.7500	0.424	3	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)(H){1|O<1>,2|H<1>,5|C<3>}	O(CC[5]O)	125.3755	0.081	2	125.3755	0.007	2	125.7500	0.424	3	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]H)(COO)(H){1|H<1>,2|O<2>,3|C<3>}	O(CC[5]O)	124.6740	0.000	1	124.6740	0.000	1	124.7075	2.527	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)	125.0030	0.000	1	125.0030	0.000	1	124.7075	2.527	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(COO)(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	O(CC[5]O)	126.1515	0.807	2	126.1515	0.651	2	124.7075	2.527	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)	124.8165	0.255	2	124.8165	0.065	2	124.7075	2.527	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)	125.6235	0.540	4	125.6235	0.291	4	124.7075	2.527	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	126.1600	0.000	1	126.1600	0.000	1	124.7075	2.527	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	121.6930	0.000	1	121.6930	0.000	1	124.7075	2.527	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)(H){1|I<1>,2|C<3>,2|H<1>}	O(CC[5]O)	121.8770	1.059	2	121.8770	1.122	2	124.7075	2.527	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	125.0820	1.509	2	125.0820	2.277	2	124.7075	2.527	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)	124.1490	0.000	1	124.1490	0.000	1	124.7075	2.527	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-1:	C-3:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]OO)(COO)(O)	O(CC[5]O)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]OO)(COO)(O){1|O<1>,3|C<3>}	O(CC[5]O)	122.5650	0.000	1	122.5650	0.000	1	122.5650	0.000	1	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:F-1:	C-3:	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH)(COO)(F)	O(CC[5]O)	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH)(COO)(F){1|C<4>,4|C<3>}	O(CC[5]O)	121.4140	0.194	2	121.4140	0.038	2	121.4140	0.038	2	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,6]HH)(COO)(H){1|O<1>,4|C<3>}	O(CC[5]O)	125.5280	0.000	1	125.5280	0.000	1	123.7909	1.993	7	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CH)(COO)(H){1|C<4>,3|C<3>}	O(CC[5]O)	123.0470	0.000	1	123.0470	0.000	1	123.7909	1.993	7	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H){2|C<3>}	O(CC[5]O)	121.8570	0.000	1	121.8570	0.000	1	123.7909	1.993	7	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]N[6])(C[5]P[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]N[6])(C[5]P[5]HH)(COO)(H){1|W<6>,3|C<4>}	O(CC[5]O)	123.2670	0.000	1	123.2670	0.000	1	123.7909	1.993	7	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC[5,6])(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC[5,6])(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H){2|C<3>}	O(CC[5]O)	125.6470	0.000	1	125.6470	0.000	1	123.7909	1.993	7	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H){2|C<3>}	O(CC[5]O)	123.5950	0.923	2	123.5950	0.853	2	123.7909	1.993	7	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]C[6a]N[5]H)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|S<4>,2|C<3>}	O(CC[5]O)	124.4530	0.000	1	124.4530	0.000	1	124.6664	1.796	12	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	124.2903	0.828	3	124.5577	2.361	9	124.6664	1.796	12	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,2|O<1>}	O(CC[5]O)	125.2685	0.647	4	124.5577	2.361	9	124.6664	1.796	12	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,3|O<1>}	O(CC[5]O)	123.5370	3.456	2	124.5577	2.361	9	124.6664	1.796	12	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[4,5]C[5]H)(OH)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]N[4,5]C[5]H)(OH)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	125.2340	0.000	1	125.2625	0.002	2	124.6664	1.796	12	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[4,5]C[5]H)(OH)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]N[4,5]C[5]H)(OH)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,2|O<1>}	O(CC[5]O)	125.2910	0.000	1	125.2625	0.002	2	124.6664	1.796	12	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)	125.2703	0.122	3	125.2703	0.015	3	124.6547	1.719	15	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]O[5]CH)(COO)(H){1|O<1>,3|C<4>}	O(CC[5]O)	125.5810	0.000	1	125.5810	0.000	1	124.6547	1.719	15	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(COO)(H){1|C<2>,1|C<4>,1|N<3>,4|H<1>}	O(CC[5]O)	123.8860	0.000	1	123.8860	0.000	1	124.6547	1.719	15	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[5]O)	123.9920	0.000	1	124.7957	0.608	6	124.6547	1.719	15	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	124.5980	0.000	1	124.7957	0.608	6	124.6547	1.719	15	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	O(CC[5]O)	125.0460	0.838	4	124.7957	0.608	6	124.6547	1.719	15	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]CH)(COO)(H){1|O<1>,1|O<2>,2|C<4>}	O(CC[5]O)	125.0940	0.000	1	125.0940	0.000	1	124.6547	1.719	15	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]S[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	O(CC[5]O)	120.8620	0.000	1	120.8620	0.000	1	124.6547	1.719	15	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(OH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5]C[5]H)(OH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)	123.5660	0.000	1	123.5660	0.000	1	124.6547	1.719	15	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(OH)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,5]C[5]H)(OH)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>}	O(CC[5]O)	126.2460	0.000	1	126.2460	0.000	1	124.6547	1.719	15	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)	125.6060	0.000	1	125.6060	0.000	1	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]HH)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)	124.6000	0.000	1	124.6000	0.000	1	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	O(CC[5]O)	123.4280	1.636	2	123.3967	3.629	4	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[5]O)	125.3910	0.000	1	123.3967	3.629	4	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H){1|S<3>,2|H<1>,3|C<3>}	O(CC[5]O)	121.3400	0.000	1	123.3967	3.629	4	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H){1|C<3>,1|N<2>,4|H<1>}	O(CC[5]O)	125.0380	0.000	1	125.5174	1.697	9	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)	126.3980	0.000	1	125.5174	1.697	9	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	O(CC[5]O)	125.4601	1.446	7	125.5174	1.697	9	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]N[5]H)(COO)(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	O(CC[5]O)	125.7860	0.000	1	125.7860	0.000	1	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	O(CC[5]O)	125.3225	0.688	2	125.3225	0.473	2	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	O(CC[5]O)	123.5752	1.110	4	123.7276	1.040	5	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H){1|H<1>,2|C<4>,3|O<1>}	O(CC[5]O)	124.3370	0.000	1	123.7276	1.040	5	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	125.8800	0.000	1	125.8800	0.000	1	124.7666	2.204	24	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6a]C[5]H)(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6a]C[5]H)(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[5]O)	123.9385	2.118	2	124.0420	2.275	3	123.3893	3.508	6	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6a]C[5]H)(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6a]C[5]H)(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H){2|C<3>,2|O<1>}	O(CC[5]O)	124.2490	0.000	1	124.0420	2.275	3	123.3893	3.508	6	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6a]C[5]H)(OH)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6a]C[5]H)(OH)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[5]O)	122.7367	2.284	3	122.7367	5.216	3	123.3893	3.508	6	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	O(CC[5]O)	126.4660	0.000	1	126.4660	0.000	1	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,5]C)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,5]C)(C[5]O[5]CH)(COO)(H){2|N<3>}	O(CC[5]O)	121.2970	0.000	1	121.2970	0.000	1	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	124.3430	0.000	1	124.3430	0.000	1	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H){2|C<3>,4|H<1>}	O(CC[5]O)	125.9180	0.000	1	126.1640	0.121	2	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H){2|C<4>,5|H<1>}	O(CC[5]O)	126.4100	0.000	1	126.1640	0.121	2	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)	122.2630	0.000	2	122.2630	0.000	2	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)	122.4650	0.000	1	122.4650	0.000	1	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H){1|Br<1>,1|C<3>,1|N<2>}	O(CC[5]O)	125.2895	0.238	2	125.5220	0.191	3	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	O(CC[5]O)	125.9870	0.000	1	125.5220	0.191	3	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HP)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HP)(COO)(H){3|C<3>}	O(CC[5]O)	124.9220	0.000	1	124.9220	0.000	1	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]N[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]N[5]CC)(COO)(H){2|C<3>}	O(CC[5]O)	123.2750	0.389	2	123.2750	0.151	2	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]N[5]CH)(COO)(H){2|C<3>}	O(CC[5]O)	122.8620	0.000	1	122.8620	0.000	1	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	125.8460	2.072	2	125.8460	4.292	2	124.3539	3.190	17	124.3098	3.597	113	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,5a]C[5]O)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,5a]C[5]O)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(COO)(OH){1|C<4>,2|C<3>,2|H<1>}	O(CC[5]O)	122.8140	0.000	1	122.8140	0.000	1	122.8140	0.000	1	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(OH){1|O<1>,2|C<4>}	O(CC[5]O)	122.9010	0.000	1	122.9010	0.000	1	122.9010	0.000	1	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(CN)	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(CN){1|O<1>,2|C<3>,2|N<3>}	O(CC[5]O)	122.9380	0.000	1	122.9380	0.000	1	122.9380	0.000	1	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]OO)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]OO)(COO)(OH){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	124.8485	0.515	2	124.8485	0.266	2	123.2902	1.524	6	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(OH){1|H<1>,3|C<3>}	O(CC[5]O)	122.5420	0.000	1	122.5420	0.000	1	123.2902	1.524	6	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(COO)(OH){1|H<1>,2|C<3>}	O(CC[5]O)	122.2920	0.000	1	122.2920	0.000	1	123.2902	1.524	6	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(COO)(OC)	O(CC[5]O)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(COO)(OC){1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)	122.6320	0.000	1	122.6320	0.000	1	123.2902	1.524	6	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6a]C[5]O)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(COO)(OH){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	122.5780	0.000	1	122.5780	0.000	1	123.2902	1.524	6	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(COO)(CN){1|H<1>,3|C<3>}	O(CC[5]O)	121.8520	0.000	1	121.8520	0.000	1	121.8520	0.000	1	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:S-2:	C-3:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6]O)(C[5]C[5]HH)(COO)(SC)	O(CC[5]O)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6]O)(C[5]C[5]HH)(COO)(SC){2|C<4>,2|H<1>}	O(CC[5]O)	123.4045	0.251	2	123.4045	0.063	2	123.4045	0.063	2	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH){1|H<1>,5|C<3>}	O(CC[5]O)	121.3770	0.327	2	122.0467	1.399	3	122.0467	1.399	3	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH){2|H<1>,4|C<3>}	O(CC[5]O)	123.3860	0.000	1	122.0467	1.399	3	122.0467	1.399	3	122.8797	1.085	15	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	B[5]-3:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5]B[5]C[5]C[6])(OC)(O)	C[5](B[5]C[6]N[5])(C[6]C[6]2H)(C[5]P[5]C)(COO)	O(CC[5]O)	C(C[5]B[5]C[5]C[6])(OC)(O)	C[5](B[5]C[6]N[5])(C[6]C[6]2H)(C[5]P[5]C)(COO){3|C<3>,4|C<4>,5|H<1>}	O(CC[5]O)	125.6540	0.000	1	125.6540	0.000	1	125.6540	0.000	1	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	124.9755	0.885	2	124.9755	0.783	2	124.9755	0.783	2	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[5]-4:C[6a]-3:C-3:	C-3:	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(COO){1|N<3>,3|H<1>,7|C<3>}	O(CC[5]O)	123.5880	0.000	1	123.5880	0.000	1	123.5880	0.000	1	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:C-3:	C-3:	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(COO)2	O(CC[5]O)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(COO)2{2|C<4>,3|C<3>,5|H<1>}	O(CC[5]O)	123.3619	0.684	20	123.3619	0.467	20	123.3619	0.467	20	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])(C[5]C[5,6a]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])(C[5]C[5,6a]HH)(COO)2{1|C<4>,3|C<3>}	O(CC[5]O)	123.9915	1.087	2	123.9915	1.181	2	124.5001	0.529	9	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]H)(COO)2{1|H<1>,1|O<2>,1|S<2>,3|C<3>}	O(CC[5]O)	125.0015	0.214	2	125.0015	0.046	2	124.5001	0.529	9	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)	125.2890	0.000	1	125.2890	0.000	1	124.5001	0.529	9	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)2{1|H<1>,1|O<2>,4|C<3>}	O(CC[5]O)	124.3065	0.637	4	124.3065	0.405	4	124.5001	0.529	9	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]2)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]2)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	126.8960	0.000	1	126.8960	0.000	1	126.8960	0.000	1	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(C[6a]C[6a]2)(COO){3|H<1>,6|C<3>}	O(CC[5]O)	123.8070	0.000	1	123.8070	0.000	1	124.8000	0.745	3	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(COO){4|H<1>,6|C<3>}	O(CC[5]O)	125.2965	0.101	2	125.2965	0.010	2	124.8000	0.745	3	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(N[5]S[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(N[5]S[5]H)(COO){3|H<1>,3|O<1>,4|C<3>}	O(CC[5]O)	123.0760	0.000	1	123.0760	0.000	1	123.0760	0.000	1	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(COO)2{1|H<1>,1|O<1>,3|C<3>}	O(CC[5]O)	123.5850	0.792	4	123.5850	0.627	4	123.5850	0.627	4	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[5]O)	124.1050	0.000	1	124.1050	0.000	1	124.1050	0.000	1	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]H)(COO){1|S<4>,2|C<3>,4|H<1>}	O(CC[5]O)	124.4420	0.000	1	124.4420	0.000	1	124.4420	0.000	1	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	N[5,5a]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]N[5,5a]C[5]C)(OC)(O)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]N[5,5a]C[5]C)(OC)(O)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	123.8815	0.524	2	123.8815	0.275	2	123.8815	0.275	2	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:	C[5]-4:O-2:O-1:	N[5a]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a]N[5a])(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)	O(CC[5]O)	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a]N[5a])(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[5]O)	122.0130	0.000	1	122.0130	0.000	1	122.0130	0.000	1	123.9142	1.053	47	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5a]C[5]C)(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5a]C[5]C)(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)(COO){1|N<3>,4|C<3>}	O(CC[5]O)	126.3930	0.000	1	126.3930	0.000	1	126.3930	0.000	1	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO){1|C<3>,1|O<1>,2|C<4>}	O(CC[5]O)	124.4950	0.000	1	124.4950	0.000	1	124.4950	0.000	1	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO){2|C<4>,4|C<3>,4|H<1>}	O(CC[5]O)	124.6352	0.832	4	124.6352	0.692	4	124.1924	1.500	5	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5,6]C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5,6]C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO){2|C<4>,4|C<3>,4|H<1>}	O(CC[5]O)	122.4210	0.000	1	122.4210	0.000	1	124.1924	1.500	5	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO){3|H<1>,4|C<3>}	O(CC[5]O)	125.4675	2.003	2	125.4675	4.013	2	125.5387	2.022	3	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5]O)	125.6810	0.000	1	125.6810	0.000	1	125.5387	2.022	3	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5a]C[5]2)(OC)(O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CO)(C[5]O[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5a]C[5]2)(OC)(O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CO)(C[5]O[5]HH)(COO){1|O<2>,2|C<4>,3|C<3>}	O(CC[5]O)	125.0640	0.000	1	125.0640	0.000	1	125.0640	0.000	1	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[3,5]HH)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[3,5]HH)(C[5]C[5]HH)(COO){2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)	125.5560	0.000	1	125.5560	0.000	1	125.2170	1.342	3	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC[6a])(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC[6a])(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(COO){3|C<3>,3|H<1>}	O(CC[5]O)	126.1680	0.000	1	126.1680	0.000	1	125.2170	1.342	3	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(COO){2|C<3>,6|H<1>}	O(CC[5]O)	123.9270	0.000	1	123.9270	0.000	1	125.2170	1.342	3	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO)	O(CC[5]O)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	O(CC[5]O)	124.2610	0.000	1	124.2610	0.000	1	124.3766	3.164	5	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO)	O(CC[5]O)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO){1|O<1>,1|O<2>,2|C<4>}	O(CC[5]O)	126.1665	0.274	2	126.1665	0.075	2	124.3766	3.164	5	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO){1|O<1>,1|O<2>,2|C<4>}	O(CC[5]O)	122.6445	0.402	2	122.6445	0.162	2	124.3766	3.164	5	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5,5]-3:C[6]-4:C[5]-4:C-3:	C-3:	C(C[5]N[5,5]C[5]C[6])(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[6]C[6]O[6]H)(C[5]O[5]HH)(COO)	O(CC[5]O)	C(C[5]N[5,5]C[5]C[6])(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[6]C[6]O[6]H)(C[5]O[5]HH)(COO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<4>}	O(CC[5]O)	123.7335	0.443	2	123.7335	0.197	2	123.7335	0.197	2	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO)	O(CC[5]O)	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)	122.1535	0.536	4	122.1535	0.288	4	122.1535	0.288	4	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)	124.5960	0.000	2	124.5960	0.000	2	124.3548	0.221	5	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[5]O)	123.9880	0.000	1	123.9880	0.000	1	124.3548	0.221	5	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CF3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CF3)(COO){2|H<1>,3|C<3>}	O(CC[5]O)	124.8570	0.000	1	124.8570	0.000	1	124.3548	0.221	5	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)(COO){3|C<3>}	O(CC[5]O)	123.7370	0.000	1	123.7370	0.000	1	124.3548	0.221	5	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(C[5]C[5]HH)(COO){2|N<2>,3|C<3>,3|H<1>}	O(CC[5]O)	124.1870	0.000	1	124.1870	0.000	1	124.4595	0.149	2	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(C[5]O[5]HH)(COO)	O(CC[5]O)	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(C[5]O[5]HH)(COO){1|C<3>,2|N<2>,3|H<1>}	O(CC[5]O)	124.7320	0.000	1	124.7320	0.000	1	124.4595	0.149	2	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:	C[5]-4:O-2:O-1:	N[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]N[6a]C[5]2)(OC)(O)	C[5](N[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]HH)(COO)	O(CC[5]O)	C(C[5]N[6a]C[5]2)(OC)(O)	C[5](N[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]HH)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	O(CC[5]O)	122.6550	0.000	1	122.6550	0.000	1	122.6550	0.000	1	124.2574	1.921	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:2:3:	3:	C[5]-4:O-2:O-1:	C[6]-4:S[5]-2:S[5]-2:C-3:	C-3:	C(C[5]C[6]S[5]2)(OC)(O)	C[5](C[6]C[6]2H)(S[5]C[5])2(COO)	O(CC[5]O)	C(C[5]C[6]S[5]2)(OC)(O)	C[5](C[6]C[6]2H)(S[5]C[5])2(COO){1|C<3>,2|C<4>,7|H<1>}	O(CC[5]O)	122.1560	0.000	1	122.1560	0.000	1	122.1560	0.000	1	122.1560	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	126.0700	0.000	1	126.0700	0.000	1	126.0700	0.000	1	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:Br-1:	C-3:	C(C[5]C[5,5]O[5]Br)(OC)(O)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(COO)(Br)	O(CC[5]O)	C(C[5]C[5,5]O[5]Br)(OC)(O)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(COO)(Br){1|C<4>,1|O<2>,3|H<1>}	O(CC[5]O)	124.6360	0.000	1	124.6360	0.000	1	124.6360	0.000	1	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]N[5])(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)	125.7130	0.000	1	125.7130	0.000	1	124.7950	0.430	5	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(COO)(H){1|C<2>,1|O<1>,2|C<3>,2|N<3>}	O(CC[5]O)	124.9630	0.000	2	124.9630	0.000	2	124.7950	0.430	5	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]N[5])(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	124.0370	0.000	1	124.0370	0.000	1	124.7950	0.430	5	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(O[5]S[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(O[5]S[5])(COO)(H){1|C<4>,2|C<3>,2|O<1>}	O(CC[5]O)	124.2990	0.000	1	124.2990	0.000	1	124.7950	0.430	5	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,5]S[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]O)(S[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]S[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]O)(S[5]C[5])(COO)(H){1|H<1>,1|O<2>,4|C<3>}	O(CC[5]O)	124.5585	1.078	2	124.5585	1.163	2	124.7710	0.717	3	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,5]S[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]S[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5])(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[5]O)	125.1960	0.000	1	125.1960	0.000	1	124.7710	0.717	3	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(N[5]C[5])(COO)(H){1|H<1>,1|S<4>,2|C<3>}	O(CC[5]O)	127.1200	0.000	1	127.1200	0.000	1	127.1200	0.000	1	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,5])(COO)(H){2|H<1>,2|O<2>,3|C<4>}	O(CC[5]O)	124.9640	0.000	2	124.9640	0.000	2	124.6572	2.929	12	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]N[5,6])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]N[5,6])(COO)(H){1|O<2>,2|C<4>,3|H<1>}	O(CC[5]O)	127.3395	0.228	2	127.3395	0.052	2	124.6572	2.929	12	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(COO)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)	122.8050	0.000	1	122.8050	0.000	1	124.6572	2.929	12	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(COO)(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	O(CC[5]O)	122.4170	0.000	1	122.4170	0.000	1	124.6572	2.929	12	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(COO)(H){1|C<3>,1|O<1>,4|C<4>}	O(CC[5]O)	122.8940	0.000	1	124.8090	7.334	2	124.6572	2.929	12	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(COO)(H){1|C<3>,1|O<2>,5|C<4>}	O(CC[5]O)	126.7240	0.000	1	124.8090	7.334	2	124.6572	2.929	12	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]N[5])(COO)(H){3|C<4>,3|H<1>}	O(CC[5]O)	124.3255	0.602	2	124.3255	0.362	2	124.6572	2.929	12	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]C)(O[5]C[5,6])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]C)(O[5]C[5,6])(COO)(H){1|C<3>,1|O<2>,3|C<4>}	O(CC[5]O)	123.9710	0.000	1	123.8945	0.012	2	124.6572	2.929	12	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]C)(O[5]C[5,6])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]C)(O[5]C[5,6])(COO)(H){1|O<1>,3|C<4>}	O(CC[5]O)	123.8180	0.000	1	123.8945	0.012	2	124.6572	2.929	12	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]S[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]2N[5])(S[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]S[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]2N[5])(S[5]C[5])(COO)(H){1|O<2>,4|C<3>}	O(CC[5]O)	125.1000	0.000	1	125.1000	0.000	1	125.1000	0.000	1	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]B[6a]C[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]B[6a]C[5]H)(N[5]C[5])(COO)(H){2|C<3>,2|H<1>,2|N<3>}	O(CC[5]O)	126.1080	0.000	1	126.1080	0.000	1	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5])(COO)(H){3|C<3>}	O(CC[5]O)	124.7565	0.021	2	124.7565	0.000	2	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5])(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	O(CC[5]O)	126.1870	0.000	1	126.1870	0.000	1	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5])(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)	126.2320	0.000	1	126.2320	0.000	1	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)	123.0370	0.000	1	123.0370	0.000	1	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[5])(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[5]O)	124.7930	0.000	1	124.7930	0.000	1	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)	124.8635	2.101	2	125.3917	3.044	3	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)	126.4480	0.000	1	125.3917	3.044	3	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5])(COO)(H){1|H<1>,1|P<4>,2|C<3>}	O(CC[5]O)	125.6500	0.000	1	125.6500	0.000	1	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]C)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]C)(N[5]C[5])(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)	121.6230	0.000	1	121.6230	0.000	1	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CO)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CO)(N[5]C[5])(COO)(H){1|H<1>,1|S<4>}	O(CC[5]O)	123.5610	0.000	1	123.5610	0.000	1	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5])(COO)(H){1|C<3>,1|H<1>,1|N<3>}	O(CC[5]O)	125.8150	0.000	1	125.8150	0.000	1	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(COO)(H){1|C<3>}	O(CC[5]O)	124.0090	0.000	1	124.0090	0.000	1	124.8469	2.136	15	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[3,5]C[6a]H)(O[5]C[3,5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[3,5]C[6a]H)(O[5]C[3,5])(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[5]O)	126.0590	0.000	1	126.0590	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[3x5]HH)(O[5]N[5,5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[3x5]HH)(O[5]N[5,5])(COO)(H){1|O<2>,2|C<4>}	O(CC[5]O)	125.1082	1.145	4	125.1082	1.312	4	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(O[5]N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(O[5]N[5])(COO)(H){1|C<3>,2|C<4>}	O(CC[5]O)	126.5640	0.000	1	126.5640	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6,6]HH)(O[5]N[5,6])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6,6]HH)(O[5]N[5,6])(COO)(H){1|C<3>,1|C<4>,1|O<2>}	O(CC[5]O)	125.8460	0.000	1	125.8460	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(COO)(H){1|H<1>,2|C<4>}	O(CC[5]O)	124.8780	0.000	1	124.8780	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(COO)(H){2|C<3>}	O(CC[5]O)	124.9530	0.000	1	124.9530	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(COO)(H){2|C<3>}	O(CC[5]O)	124.3120	0.000	1	124.3120	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	123.7405	0.200	2	123.7405	0.040	2	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	123.9980	3.103	3	124.3292	4.175	6	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H){1|C<3>}	O(CC[5]O)	124.8840	0.000	1	124.3292	4.175	6	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)	124.5485	0.940	2	124.3292	4.175	6	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H){1|H<1>,1|O<1>,1|O<2>}	O(CC[5]O)	125.6110	0.000	1	125.6427	0.037	3	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	125.6585	0.269	2	125.6427	0.037	3	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(COO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]O)	124.8150	0.813	4	124.8150	0.660	4	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	125.3075	0.743	2	125.3600	0.284	3	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	125.4650	0.000	1	125.3600	0.284	3	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(COO)(H){1|H<1>,1|N<3>,3|C<4>}	O(CC[5]O)	125.3490	0.000	1	125.7040	0.252	2	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(COO)(H){1|H<1>,1|O<2>,3|C<4>}	O(CC[5]O)	126.0590	0.000	1	125.7040	0.252	2	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)(H){1|C<4>,3|C<3>}	O(CC[5]O)	129.0170	0.000	1	124.3475	10.073	4	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)(H){1|H<1>,1|O<1>,3|C<3>}	O(CC[5]O)	122.7910	0.757	3	124.3475	10.073	4	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)	126.3895	0.470	2	126.3895	0.221	2	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(O[5]S[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(O[5]S[5])(COO)(H){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]O)	124.1700	0.000	1	124.1700	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]N[5]CO)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]N[5]CO)(O[5]C[5])(COO)(H){1|C<3>}	O(CC[5]O)	124.7225	1.023	2	124.7225	1.047	2	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]B[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]B[5])(COO)(H){1|B<3>}	O(CC[5]O)	124.3219	1.506	8	124.3219	2.268	8	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5,6])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5,6])(COO)(H){1|C<3>,1|C<4>}	O(CC[5]O)	124.1668	2.020	6	124.1668	4.081	6	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)	126.0447	5.251	6	125.9629	19.725	8	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H){1|C<4>,1|H<1>}	O(CC[5]O)	125.7175	0.224	2	125.9629	19.725	8	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]P[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]P[5])(COO)(H){1|C<4>}	O(CC[5]O)	123.9510	1.290	4	123.9510	1.664	4	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OC[6])(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OC[6])(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H){1|C<3>}	O(CC[5]O)	123.8750	0.000	1	123.8750	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5,5]HH)(O[5]C[5,5,6])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5,5]HH)(O[5]C[5,5,6])(COO)(H){1|H<1>,1|O<2>,2|C<4>}	O(CC[5]O)	124.6360	0.000	1	124.6360	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(COO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]O)	125.7490	0.000	1	125.7490	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	123.6415	2.849	2	123.6415	8.116	2	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COO)(H){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)	124.0630	0.000	1	124.0630	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]N[5]CH)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]N[5]CH)(O[5]C[5])(COO)(H){1|H<1>,1|O<1>}	O(CC[5]O)	121.0200	0.000	1	121.0200	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5,5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5,5])(COO)(H){2|C<4>}	O(CC[5]O)	122.4925	2.150	2	122.4925	4.624	2	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5,6])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5,6])(COO)(H){2|C<4>}	O(CC[5]O)	122.1740	2.005	2	122.1740	4.021	2	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H){2|C<4>}	O(CC[5]O)	124.6420	0.000	1	124.6420	0.000	1	124.6447	4.423	77	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]N[5]CO)(S[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]N[5]CO)(S[5]C[5])(COO)(H){1|C<3>}	O(CC[5]O)	125.0350	0.000	1	125.0350	0.000	1	124.3388	1.188	4	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]S[5]CH)(S[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]S[5]CH)(S[5]C[5])(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)	124.6460	1.083	2	124.6460	1.174	2	124.3388	1.188	4	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]S[5]H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]S[5]H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(COO)(H){4|C<3>}	O(CC[5]O)	123.0280	0.000	1	123.0280	0.000	1	124.3388	1.188	4	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	Ge[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]Ge[5]N[5]H)(OC)(O)	C[5](Ge[5]C[5,5]C[6a]2)(N[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]Ge[5]N[5]H)(OC)(O)	C[5](Ge[5]C[5,5]C[6a]2)(N[5]C[5])(COO)(H){1|H<1>,7|C<3>}	O(CC[5]O)	126.0350	0.000	2	126.0350	0.000	2	126.0350	0.000	2	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]N[5]S[5]H)(ONi)(O)	C[5](N[5]C[5]NiH)(S[5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]N[5]S[5]H)(ONi)(O)	C[5](N[5]C[5]NiH)(S[5]C[5])(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)	117.0800	0.000	1	117.0800	0.000	1	117.0800	0.000	1	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:S-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(SC[6a])(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COS)(H)	O(CC[5]S)	C(C[5]C[5]O[5]H)(SC[6a])(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COS)(H){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]S)	121.2905	0.663	2	121.2905	0.439	2	121.5671	0.566	7	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:S-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(SC[6a])(O)	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H)	O(CC[5]S)	C(C[5]C[5]O[5]H)(SC[6a])(O)	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H){1|H<1>,1|O<1>}	O(CC[5]S)	122.3520	0.829	2	121.8670	0.676	4	121.5671	0.566	7	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:S-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(SC[6a])(O)	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H)	O(CC[5]S)	C(C[5]C[5]O[5]H)(SC[6a])(O)	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H){1|O<1>}	O(CC[5]S)	120.9340	0.000	1	121.8670	0.676	4	121.5671	0.566	7	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:S-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(SC[6a])(O)	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H)	O(CC[5]S)	C(C[5]C[5]O[5]H)(SC[6a])(O)	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H){1|O<2>}	O(CC[5]S)	121.8300	0.000	1	121.8670	0.676	4	121.5671	0.566	7	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:	C[5]-4:S-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(SC[6a])(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COS)(H)	O(CC[5]S)	C(C[5]C[5]O[5]H)(SC[6a])(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COS)(H){1|O<1>}	O(CC[5]S)	120.9210	0.000	1	120.9210	0.000	1	121.5671	0.566	7	124.4994	4.206	130	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:2:	3:	C[5]-4:N-2:O-1:	C[5]-4:O[5]-2:C-3:N-2:	C-3:	C(C[5]C[5]O[5]N)(NC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CNO)(NN)	O(CC[5]N)	C(C[5]C[5]O[5]N)(NC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CNO)(NN){1|C<4>,1|O<1>,2|H<1>}	O(CC[5]N)	118.3615	0.234	2	118.3615	0.055	2	118.3615	0.055	2	120.5670	5.878	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:O-2:	C-3:	C(C[5]C[5]O[5]O)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(OH)	O(CC[5]O)	C(C[5]C[5]O[5]O)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(OH){1|C<3>}	O(CC[5]O)	120.9465	0.325	2	120.9465	0.105	2	122.0373	3.622	3	120.5670	5.878	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:O-2:	C-3:	C(C[5]C[5]O[5]O)(OC)(O)	C[5](C[5]C[5]HH)(O[5]N[5])(COO)(OH)	O(CC[5]O)	C(C[5]C[5]O[5]O)(OC)(O)	C[5](C[5]C[5]HH)(O[5]N[5])(COO)(OH){1|C<3>,2|H<1>}	O(CC[5]O)	124.2190	0.000	1	124.2190	0.000	1	122.0373	3.622	3	120.5670	5.878	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2S[5])(N[5]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2S[5])(N[5]C[5])(COO)2{1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	123.8845	2.015	2	123.8845	4.058	2	123.8845	4.058	2	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(COO)2{1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)	124.6205	0.576	2	124.6205	0.332	2	123.5775	1.652	4	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(O[5]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(O[5]C[5])(COO)2{1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	122.5345	0.521	2	122.5345	0.272	2	123.5775	1.652	4	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(COO)2{1|C<4>,2|C<3>,2|H<1>}	O(CC[5]O)	120.4410	0.694	2	121.6945	2.289	4	121.6945	2.289	4	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)	122.9480	0.318	2	121.6945	2.289	4	121.6945	2.289	4	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	124.1555	0.112	2	124.1555	0.013	2	124.1555	0.013	2	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(O[5]N[5,5])(COO)2	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(O[5]N[5,5])(COO)2{1|C<4>,1|F<1>,1|O<2>,2|C<3>}	O(CC[5]O)	123.7920	2.531	4	123.7920	6.407	4	124.1731	3.414	15	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5])(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)	125.1705	0.117	2	125.1705	0.014	2	124.1731	3.414	15	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCO)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCO)(COO){2|C<3>}	O(CC[5]O)	124.6890	0.000	1	124.6890	0.000	1	124.1731	3.414	15	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]O)(COO){2|C<3>}	O(CC[5]O)	124.9440	0.000	1	124.9440	0.000	1	124.1731	3.414	15	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CCH)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CCH)(COO){1|H<1>,3|C<3>}	O(CC[5]O)	125.1635	0.187	2	125.1635	0.035	2	124.1731	3.414	15	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)2{1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	123.4250	0.167	2	123.4250	0.028	2	124.1731	3.414	15	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCO)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCO)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)	119.7570	0.000	1	119.7570	0.000	1	124.1731	3.414	15	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(COO)2	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	125.2605	0.350	2	125.2605	0.123	2	124.1731	3.414	15	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:N-3:	C-3:	C(C[5]C[5]O[5]N)(OH)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(COO)(NCH)	O(CC[5]O)	C(C[5]C[5]O[5]N)(OH)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(COO)(NCH){1|Br<1>,2|C<3>}	O(CC[5]O)	117.8780	0.000	1	117.8780	0.000	1	117.8780	0.000	1	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]S[5]C)(OC)(O)	C[5](C[5]C[5,6a]HO)(S[5]C[5,6a])(COO)2	O(CC[5]O)	C(C[5]C[5]S[5]C)(OC)(O)	C[5](C[5]C[5,6a]HO)(S[5]C[5,6a])(COO)2{1|C<3>,1|N<2>}	O(CC[5]O)	124.3650	0.664	4	124.3650	0.442	4	124.3650	0.442	4	123.5970	3.882	32	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:N-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(NH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CNO)	O(CC[5]N)	C(C[5]C[5]O[5]C)(NH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CNO){2|C<4>}	O(CC[5]N)	119.0190	0.000	1	119.0190	0.000	1	119.0190	0.000	1	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	124.6970	0.000	1	124.6970	0.000	1	125.0375	0.232	2	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CHHS)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CHHS)(COO){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	O(CC[5]O)	125.3780	0.000	1	125.3780	0.000	1	125.0375	0.232	2	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CF3)(COO)	O(CC[5]O)	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CF3)(COO){1|C<2>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	122.6180	0.000	1	122.6180	0.000	1	122.6180	0.000	1	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	125.8520	0.000	1	125.8520	0.000	1	122.3368	5.382	5	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CH3)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	121.4580	1.424	4	121.4580	2.028	4	122.3368	5.382	5	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)(COO){1|O<2>,2|H<1>,4|C<4>}	O(CC[5]O)	122.7590	0.000	1	122.7590	0.000	1	123.9947	2.197	3	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	123.5870	0.000	1	123.5870	0.000	1	123.9947	2.197	3	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CH3)(COO){1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)	125.6380	0.000	1	125.6380	0.000	1	123.9947	2.197	3	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(CH3)(COO){1|H<1>,2|C<3>}	O(CC[5]O)	123.9290	0.000	1	123.9290	0.000	1	124.3686	1.273	9	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>,2|H<1>}	O(CC[5]O)	124.2723	0.644	3	124.2723	0.415	3	124.3686	1.273	9	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(COO){1|C<2>,1|H<1>,2|C<3>}	O(CC[5]O)	126.1540	0.000	1	126.1540	0.000	1	124.3686	1.273	9	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(CHHN)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(CHHN)(COO){2|H<1>}	O(CC[5]O)	122.3110	0.000	1	122.3110	0.000	1	124.3686	1.273	9	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(CCHH)(COO){1|C<3>}	O(CC[5]O)	125.0310	0.000	1	125.0310	0.000	1	124.3686	1.273	9	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(CC[5]CH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>}	O(CC[5]O)	124.5375	1.102	2	124.5375	1.215	2	124.3686	1.273	9	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	O(CC[5]O)	123.2700	0.522	2	123.2700	0.272	2	123.9430	0.518	8	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(COO){1|O<1>,1|O<2>,2|H<1>}	O(CC[5]O)	125.0720	0.000	1	125.0720	0.000	1	123.9430	0.518	8	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO){1|C<3>,1|O<1>,1|S<2>,2|H<1>}	O(CC[5]O)	123.2750	0.000	1	123.2750	0.000	1	123.9430	0.518	8	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CH3)(COO){1|H<1>,3|C<3>}	O(CC[5]O)	124.4020	0.000	1	124.4020	0.000	1	123.9430	0.518	8	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(COO){1|C<3>,2|O<1>}	O(CC[5]O)	123.7050	0.000	1	123.7050	0.000	1	123.9430	0.518	8	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	124.6210	0.000	1	124.6210	0.000	1	123.9430	0.518	8	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(OH)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OH)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(COO){2|C<4>,2|H<1>}	O(CC[5]O)	123.9290	0.000	1	123.9290	0.000	1	123.9430	0.518	8	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:	C[5]-4:O-2:O-1:	P[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]O[5]P[5]C)(OH)(O)	C[5](P[5]C[5]OO)(O[5]C[5])(CH3)(COO)	O(CC[5]O)	C(C[5]O[5]P[5]C)(OH)(O)	C[5](P[5]C[5]OO)(O[5]C[5])(CH3)(COO){1|C<4>,1|O<1>,1|O<2>}	O(CC[5]O)	122.4420	0.000	1	122.4420	0.000	1	122.4420	0.000	1	123.6228	2.830	30	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[4,5]-4:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[4,5]C[6a]O[5])(OC)(O)	C[5](C[4,5]C[4]2C[5])(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[4,5]C[6a]O[5])(OC)(O)	C[5](C[4,5]C[4]2C[5])(C[6a]C[6a]2)(O[5]C[5])(COO){1|N<3>,1|O<1>,4|C<3>,6|H<1>}	O(CC[5]O)	123.1570	0.407	2	123.1570	0.166	2	123.1570	0.166	2	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:N-2:C-3:	C-3:	C(C[5]C[5,5]C[5]N)(OC)(O)	C[5](C[5,5]C[5]3)(C[5]C[5]O)(NC[6a])(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]N)(OC)(O)	C[5](C[5,5]C[5]3)(C[5]C[5]O)(NC[6a])(COO){1|N<2>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(CC[5]O)	121.7725	0.810	2	121.7725	0.656	2	121.7725	0.656	2	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5])(COO){1|N<3>,1|O<1>,2|C<2>,3|H<1>,4|C<3>}	O(CC[5]O)	122.6600	0.000	1	122.6600	0.000	1	123.1163	2.185	4	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5])(COO){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	O(CC[5]O)	123.7950	0.000	1	123.7950	0.000	1	123.1163	2.185	4	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5])(COO){2|C<3>,2|C<4>,5|H<1>}	O(CC[5]O)	124.7170	0.000	1	124.7170	0.000	1	123.1163	2.185	4	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]N[5,5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]N[5,5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5])(COO){1|N<3>,1|O<1>,1|S<4>,3|H<1>,4|C<3>}	O(CC[5]O)	121.2930	0.000	1	121.2930	0.000	1	123.1163	2.185	4	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5,5]N[6a]O[5])(OC)(O)	C[5](C[5,5]C[5,5]O[5]H)(N[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]N[6a]O[5])(OC)(O)	C[5](C[5,5]C[5,5]O[5]H)(N[6a]C[6a]2)(O[5]C[5])(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	O(CC[5]O)	123.6825	0.291	2	123.6825	0.084	2	123.6825	0.084	2	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(N[5]C[5])(COO){3|H<1>,5|C<3>}	O(CC[5]O)	123.7370	0.802	2	123.7370	0.643	2	123.7370	0.643	2	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5,6]C[6a]O[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,6]C[6a]O[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])(COO){3|H<1>,7|C<3>}	O(CC[5]O)	123.8000	0.000	1	123.8000	0.000	1	123.8000	0.000	1	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5]2O[5])(OC)(O)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]O)(O[5]C[5,6a])(COO)	O(CC[5]O)	C(C[5]C[5]2O[5])(OC)(O)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]O)(O[5]C[5,6a])(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	122.7350	1.469	2	122.7350	2.159	2	122.7350	2.159	2	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:S-2:C-3:	C-3:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a])(COO)	O(CC[5]O)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a])(COO){2|C<3>}	O(CC[5]O)	120.5760	0.000	1	120.5760	0.000	1	120.5760	0.000	1	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5])(COO){3|H<1>,4|C<3>}	O(CC[5]O)	122.6385	0.250	2	122.6385	0.062	2	123.7416	1.143	10	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5])(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[5]O)	122.9450	0.000	1	123.6776	0.119	7	123.7416	1.143	10	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5])(COO){1|N<3>,2|H<1>,4|C<3>}	O(CC[5]O)	123.7997	0.133	6	123.6776	0.119	7	123.7416	1.143	10	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC[6a])(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC[6a])(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5])(COO){1|S<4>,3|H<1>,4|C<3>}	O(CC[5]O)	126.3960	0.000	1	126.3960	0.000	1	123.7416	1.143	10	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[4,5]HH)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[4,5]HH)(C[6a]C[6a]2)(O[5]C[5])(COO){1|C<4>,2|H<1>,5|C<3>}	O(CC[5]O)	124.5180	0.482	2	124.5180	0.233	2	123.9639	0.685	8	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO){1|N<3>,4|H<1>,5|C<3>}	O(CC[5]O)	123.9920	0.000	1	123.7440	0.164	3	123.9639	0.685	8	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO){4|H<1>,6|C<3>}	O(CC[5]O)	123.9640	0.000	1	123.7440	0.164	3	123.9639	0.685	8	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO){5|C<3>,5|H<1>}	O(CC[5]O)	123.2760	0.000	1	123.7440	0.164	3	123.9639	0.685	8	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO){3|H<1>,5|C<3>}	O(CC[5]O)	124.5560	0.324	2	124.5560	0.105	2	123.9639	0.685	8	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(OH)(O)	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)(O[5]C[5,6a])(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]O[5])(OH)(O)	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)(O[5]C[5,6a])(COO){2|H<1>,4|C<3>}	O(CC[5]O)	122.3310	0.000	1	122.3310	0.000	1	123.9639	0.685	8	123.4158	1.339	34	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:N-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H){2|C<4>,2|H<1>}	O(CC[5]N)	123.0210	0.000	1	123.0210	0.000	1	120.4124	2.844	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:N-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H){1|C<4>,1|H<1>}	O(CC[5]N)	120.6740	0.000	1	120.6740	0.000	1	120.4124	2.844	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:N-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	120.2233	0.913	3	120.2233	0.833	3	120.4124	2.844	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:N-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	O(CC[5]N)	118.2770	0.000	1	118.2770	0.000	1	120.4124	2.844	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:N-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[4])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[4])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	120.7130	0.000	1	120.7130	0.000	1	120.4124	2.844	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:N-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[5])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[5])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	121.7350	0.000	1	121.7350	0.000	1	120.4124	2.844	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:N-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[5a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[5a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	121.8130	0.000	1	121.8130	0.000	1	120.4124	2.844	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:N-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	O(CC[5]N)	120.5970	0.000	1	120.5970	0.000	1	120.4124	2.844	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:N-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NH)(O)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NH)(O)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H){4|H<1>}	O(CC[5]N)	117.0360	0.000	1	117.0360	0.000	1	120.4124	2.844	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:N[4,5]-3:C-3:H-1:	C-3:	C(C[5]C[3,5]N[4,5]H)(OC)(O)	C[5](C[3,5]N[3,5]C[3]C)(N[4,5]C[4,5]C[4])(COO)(H)	O(CC[5]O)	C(C[5]C[3,5]N[4,5]H)(OC)(O)	C[5](C[3,5]N[3,5]C[3]C)(N[4,5]C[4,5]C[4])(COO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(CC[5]O)	123.0180	0.000	1	123.0180	0.000	1	123.0180	0.000	1	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H){1|O<1>,3|H<1>}	O(CC[5]O)	124.0200	0.000	1	124.0200	0.000	1	124.0597	1.377	4	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]H)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)	123.2735	0.542	2	123.2735	0.294	2	124.0597	1.377	4	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(COO)(H){3|H<1>}	O(CC[5]O)	125.6720	0.000	1	125.6720	0.000	1	124.0597	1.377	4	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[4,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[4,5]N[5]H)(OC)(O)	C[5](C[4,5]C[4]2C[5])(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[4,5]N[5]H)(OC)(O)	C[5](C[4,5]C[4]2C[5])(N[5]C[5]H)(COO)(H){1|C<2>,1|C<3>,1|N<3>,6|H<1>}	O(CC[5]O)	124.7715	0.238	2	124.7715	0.057	2	124.7715	0.057	2	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5,6,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5,6,6]N[5]H)(OC)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6,6]N[5]H)(OC)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]C)(COO)(H){2|H<1>,6|C<3>}	O(CC[5]O)	124.7580	0.000	1	124.7580	0.000	1	124.7580	0.000	1	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5,6a]-3:C-3:H-1:	C-3:	C(C[5]C[5,5,6]C[5,6a]H)(OH)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5,6a]C[5,6a]C[6a])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6]C[5,6a]H)(OH)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5,6a]C[5,6a]C[6a])(COO)(H){3|C<3>,3|C<4>,5|H<1>}	O(CC[5]O)	124.6430	0.000	1	124.6430	0.000	1	124.6430	0.000	1	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6])(COO)(H){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	O(CC[5]O)	124.0630	0.000	1	124.0630	0.000	1	124.0630	0.000	1	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)(H){2|C<4>,3|C<3>}	O(CC[5]O)	124.6133	0.745	4	124.6133	0.555	4	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)	124.8917	0.562	10	124.8917	0.315	10	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(COO)(H){1|C<4>,1|S<4>,2|C<3>}	O(CC[5]O)	124.1190	0.000	1	124.1190	0.000	1	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)(H){1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)	124.8560	0.000	1	124.8560	0.000	1	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	125.4580	0.000	1	125.4580	0.000	1	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)(H){1|C<2>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	125.6590	0.000	1	125.6590	0.000	1	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]P)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]P)(COO)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	125.7010	0.000	1	125.7010	0.000	1	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H){1|C<3>,1|S<1>,4|C<4>}	O(CC[5]O)	126.0180	0.000	1	126.3962	0.177	4	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H){1|N<2>,1|S<1>,4|C<3>}	O(CC[5]O)	126.4995	0.581	2	126.3962	0.177	4	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H){1|N<2>,5|C<3>}	O(CC[5]O)	126.5680	0.000	1	126.3962	0.177	4	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)(H){2|N<2>,3|C<3>}	O(CC[5]O)	126.1330	0.000	1	126.1330	0.000	1	125.2034	0.686	24	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(COO)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,1|S<2>,1|S<3>,2|C<4>}	O(CC[5]O)	124.5860	0.000	1	124.5860	0.000	1	124.1760	2.240	3	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,3|C<3>}	O(CC[5]O)	122.5170	0.000	1	123.9710	4.228	2	124.1760	2.240	3	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H){1|N<3>,2|C<4>,2|H<1>,2|O<1>,3|C<3>}	O(CC[5]O)	125.4250	0.000	1	123.9710	4.228	2	124.1760	2.240	3	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[5]O)	125.7030	0.000	1	125.0780	0.721	3	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	124.7655	0.926	2	125.0780	0.721	3	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|C<3>,1|O<2>,1|S<4>,4|H<1>}	O(CC[5]O)	125.7070	0.000	1	125.7062	0.391	5	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	125.7955	1.213	2	125.7062	0.391	5	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	125.6165	0.251	2	125.7062	0.391	5	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5]C)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	124.7530	0.000	1	124.7530	0.000	1	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(CC[5]O)	124.3710	0.000	1	123.4233	0.675	3	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H){2|C<3>,3|H<1>}	O(CC[5]O)	122.9495	0.047	2	123.4233	0.675	3	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O(CC[5]O)	123.6370	0.000	1	124.4015	1.169	2	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H){1|S<4>,2|H<1>,3|C<3>}	O(CC[5]O)	125.1660	0.000	1	124.4015	1.169	2	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)	125.7830	0.000	1	125.7830	0.000	1	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(N[5]S[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(N[5]S[5]C)(COO)(H){2|C<4>,2|H<1>,2|O<1>}	O(CC[5]O)	125.8215	1.190	2	125.8215	1.416	2	125.0010	1.228	17	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6a]-3:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(COO)(H){1|H<1>,1|O<1>,6|C<3>}	O(CC[5]O)	126.0765	0.762	2	126.0765	0.580	2	126.0765	0.580	2	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	123.9650	0.000	1	123.9170	0.133	3	123.5325	3.675	8	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H){3|C<4>,3|H<1>}	O(CC[5]O)	123.8930	0.513	2	123.9170	0.133	3	123.5325	3.675	8	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(COO)(H){2|C<4>,5|H<1>}	O(CC[5]O)	124.4740	0.000	1	124.4740	0.000	1	123.5325	3.675	8	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO)(H){3|C<4>,3|H<1>}	O(CC[5]O)	124.5310	0.000	1	124.5310	0.000	1	123.5325	3.675	8	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]O[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]O[5]O)(COO)(H){1|C<4>,3|C<3>}	O(CC[5]O)	124.3370	0.000	1	124.3370	0.000	1	123.5325	3.675	8	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]C)(COO)(H){4|C<3>}	O(CC[5]O)	124.3120	0.000	1	124.3120	0.000	1	123.5325	3.675	8	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(COO)(H){2|H<1>,3|C<4>}	O(CC[5]O)	118.8550	0.000	1	118.8550	0.000	1	123.5325	3.675	8	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5,5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5,5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5,5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<2>,4|C<3>}	O(CC[5]O)	125.3450	0.000	1	125.3450	0.000	1	125.3450	0.000	1	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	124.8830	0.000	1	125.3675	0.469	2	124.9127	1.461	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	O(CC[5]O)	125.8520	0.000	1	125.3675	0.469	2	124.9127	1.461	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	O(CC[5]O)	123.5890	0.000	1	123.5890	0.000	1	124.9127	1.461	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H){1|O<2>,2|C<3>,4|H<1>}	O(CC[5]O)	125.4577	0.297	3	125.6095	0.151	4	124.9127	1.461	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)	126.0650	0.000	1	125.6095	0.151	4	124.9127	1.461	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]O)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	O(CC[5]O)	125.1610	0.000	1	125.1610	0.000	1	124.9127	1.461	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(COO)(H){1|C<4>,5|C<3>}	O(CC[5]O)	121.8930	0.000	1	121.8930	0.000	1	124.9127	1.461	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)(H){1|S<4>,2|H<1>,3|C<3>}	O(CC[5]O)	125.5140	0.000	1	125.5140	0.000	1	124.9127	1.461	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6a]O[6])(N[5]C[5,6]C[6a])(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6a]O[6])(N[5]C[5,6]C[6a])(COO)(H){1|H<1>,6|C<3>}	O(CC[5]O)	124.7100	0.000	1	124.7100	0.000	1	124.9127	1.461	11	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:Cl-1:	C-3:	C(C[5]C[5]2Cl)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(COO)(Cl)	O(CC[5]O)	C(C[5]C[5]2Cl)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(COO)(Cl){4|C<3>}	O(CC[5]O)	126.4310	0.000	1	126.4310	0.000	1	126.4310	0.000	1	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:F-1:	C-3:	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(COO)(F)	O(CC[5]O)	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(COO)(F){4|C<3>}	O(CC[5]O)	125.2600	0.000	1	125.2600	0.000	1	124.9035	0.254	2	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:F-1:	C-3:	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(COO)(F)	O(CC[5]O)	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(COO)(F){3|H<1>}	O(CC[5]O)	124.5470	0.000	1	124.5470	0.000	1	124.9035	0.254	2	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[3x6]O[5]H)(C[5]C[6a]N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[3x6]O[5]H)(C[5]C[6a]N[5])(COO)(H){2|C<3>,3|C<4>}	O(CC[5]O)	124.8040	0.000	1	124.8040	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(COO)(H){1|C<3>,2|C<4>}	O(CC[5]O)	124.0970	0.000	1	124.0970	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]O)(COO)(H){2|C<4>,3|C<3>}	O(CC[5]O)	124.2760	0.816	2	124.2760	0.666	2	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(COO)(H){1|C<3>,2|C<4>}	O(CC[5]O)	124.2190	0.000	1	124.2190	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|N<3>}	O(CC[5]O)	125.2620	0.000	1	125.2620	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H){1|C<4>,1|O<2>,2|C<3>}	O(CC[5]O)	125.4577	0.209	3	125.1978	0.160	5	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H){1|O<2>,2|C<3>,3|C<4>}	O(CC[5]O)	124.9600	0.000	1	125.1978	0.160	5	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H){2|C<4>,3|C<3>}	O(CC[5]O)	124.6560	0.000	1	125.1978	0.160	5	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H){1|C<4>,2|H<1>}	O(CC[5]O)	124.3920	0.000	1	124.8347	0.280	3	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H){3|H<1>}	O(CC[5]O)	125.0560	0.516	2	124.8347	0.280	3	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){2|C<4>}	O(CC[5]O)	123.1780	0.509	3	123.1780	0.259	3	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)	125.2830	0.000	1	125.2830	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HS)(C[5]O[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HS)(C[5]O[5]O)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)	123.8110	0.000	1	123.8110	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]O)(COO)(H){2|C<3>,4|H<1>}	O(CC[5]O)	125.6850	0.000	1	125.6850	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)(H){2|C<2>,3|C<3>}	O(CC[5]O)	125.1820	0.724	2	125.1820	0.524	2	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)	124.4230	0.000	1	124.4230	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)	125.7530	0.000	1	125.2795	0.448	2	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(COO)(H){5|C<3>}	O(CC[5]O)	124.8060	0.000	1	125.2795	0.448	2	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	123.8413	0.368	3	123.8413	0.136	3	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]H)(COO)(H){1|S<4>,3|C<3>}	O(CC[5]O)	125.5150	0.000	1	125.5150	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]N[5]C)(COO)(H){1|H<1>}	O(CC[5]O)	124.1050	0.000	1	124.1050	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]O[5]CH)(C[5]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]O[5]CH)(C[5]N[5]C)(COO)(H)	O(CC[5]O)	125.2220	0.116	2	125.2220	0.013	2	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)(H){1|C<4>,3|C<3>}	O(CC[5]O)	124.0600	0.000	1	124.0600	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)	122.7370	0.501	2	123.4660	1.720	3	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){1|C<4>,1|H<1>}	O(CC[5]O)	124.9240	0.000	1	123.4660	1.720	3	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(CC[5]O)	123.2660	0.000	1	123.2660	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	120.8880	0.000	1	120.8880	0.000	1	124.4023	1.132	38	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5,6]-3:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5,6]C[5,6]2)(COO)(H)	O(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5,6]C[5,6]2)(COO)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	O(CC[5]O)	126.1140	0.000	1	126.1140	0.000	1	126.1140	0.000	1	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,3x6]HH)(N[5]C[5,6,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,3x6]HH)(N[5]C[5,6,6]C)(COO)(H){1|H<1>,1|N<2>,2|C<4>}	O(CC[5]O)	126.5930	0.000	1	126.5930	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(COO)(H){1|C<3>,1|N<3>,2|C<4>}	O(CC[5]O)	126.0720	0.000	1	126.0720	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)	122.8560	0.000	1	122.8560	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)	123.4680	0.000	1	123.4680	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CC)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CC)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	122.5560	0.000	1	122.5560	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)(H){4|C<3>}	O(CC[5]O)	123.4530	1.344	2	123.4530	1.805	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H){1|C<4>,3|C<3>}	O(CC[5]O)	124.7300	0.000	1	124.4830	0.105	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	124.1170	0.000	1	124.4830	0.105	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H){1|S<1>,2|C<3>}	O(CC[5]O)	124.6020	0.000	1	124.4830	0.105	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]N[5,5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]N[5,5]H)(COO)(H){1|H<1>,2|C<4>}	O(CC[5]O)	124.4700	0.000	1	124.4700	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)	123.9640	0.000	1	124.3129	1.160	9	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|C<4>,5|C<3>}	O(CC[5]O)	124.5187	0.620	3	124.3129	1.160	9	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|S<4>,4|C<3>}	O(CC[5]O)	125.3140	0.000	1	124.3129	1.160	9	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)	123.2717	0.534	3	124.3129	1.160	9	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>}	O(CC[5]O)	126.1670	0.000	1	124.3129	1.160	9	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[5]O)	125.1355	1.156	2	125.0881	0.919	10	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|N<2>}	O(CC[5]O)	125.4580	0.253	2	125.0881	0.919	10	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	125.8125	0.962	2	125.0881	0.919	10	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	O(CC[5]O)	124.5560	0.000	1	125.0881	0.919	10	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,2|N<3>}	O(CC[5]O)	124.1105	1.544	2	125.0881	0.919	10	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|H<1>,1|N<3>,2|C<3>}	O(CC[5]O)	125.2920	0.000	1	125.0881	0.919	10	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H){1|C<3>,1|N<3>,2|H<1>}	O(CC[5]O)	125.3290	0.000	1	125.3290	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	O(CC[5]O)	123.7070	0.000	1	123.7462	0.989	6	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[5]O)	123.5640	2.090	2	123.7462	0.989	6	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	124.4270	0.000	1	123.7462	0.989	6	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|H<1>,2|N<3>}	O(CC[5]O)	123.6075	0.063	2	123.7462	0.989	6	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	125.7340	0.000	1	125.7340	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	125.0530	0.000	1	125.0530	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	126.3670	0.000	1	126.3670	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)	126.3117	0.377	3	126.3117	0.142	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	124.2465	0.887	2	124.6706	3.398	10	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|H<1>,2|O<2>}	O(CC[5]O)	121.1950	0.000	1	124.6706	3.398	10	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|H<1>,1|O<2>,2|C<4>}	O(CC[5]O)	126.4810	0.416	3	124.6706	3.398	10	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	124.3937	1.513	4	124.6706	3.398	10	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(COO)(H){2|C<3>}	O(CC[5]O)	124.3030	0.000	1	124.3030	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	124.1640	0.000	1	124.1640	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H){1|C<2>,1|O<2>,2|H<1>,3|C<3>}	O(CC[5]O)	124.4550	0.000	1	124.7060	0.126	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H){1|N<2>,2|H<1>,4|C<3>}	O(CC[5]O)	124.9570	0.000	1	124.7060	0.126	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|S<4>}	O(CC[5]O)	125.4177	0.640	3	124.6768	2.466	6	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	123.9360	2.027	3	124.6768	2.466	6	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[5]O)	124.2810	0.000	1	124.2810	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)	124.0330	0.000	1	124.6110	0.424	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)	124.4840	0.000	1	124.6110	0.424	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	125.3160	0.000	1	124.6110	0.424	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]N[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]N[5]H)(COO)(H){1|C<3>}	O(CC[5]O)	123.6600	0.000	1	123.6600	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]2)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]2)(COO)(H){1|O<2>,3|C<3>,3|H<1>}	O(CC[5]O)	124.1420	0.000	1	124.1420	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|F<1>,3|H<1>}	O(CC[5]O)	125.3275	0.843	4	125.1930	0.388	7	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	125.0137	0.126	3	125.1930	0.388	7	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<2>,3|H<1>}	O(CC[5]O)	126.7470	0.000	1	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,1|H<1>,1|O<1>}	O(CC[5]O)	125.9305	1.044	2	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)	124.8870	0.000	1	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)	125.5304	1.267	5	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	124.6565	0.445	2	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|P<4>,2|H<1>}	O(CC[5]O)	123.5425	2.080	2	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)	124.0907	1.327	10	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|Cl<1>,1|C<2>,1|C<3>,1|H<1>}	O(CC[5]O)	124.2210	0.000	1	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|N<3>,1|O<1>}	O(CC[5]O)	122.1490	0.000	1	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|O<2>}	O(CC[5]O)	124.0120	0.939	4	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|N<2>,3|H<1>}	O(CC[5]O)	125.2420	0.596	3	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	124.1743	1.037	4	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	124.3036	1.939	12	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|S<4>,3|H<1>}	O(CC[5]O)	123.9940	0.000	1	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	126.2450	0.000	1	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)	124.6957	1.340	34	124.5813	2.004	84	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|C<2>,1|C<3>,2|H<1>}	O(CC[5]O)	125.3730	0.000	1	124.5153	2.172	4	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)	122.3140	0.000	1	124.5153	2.172	4	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	125.1870	0.182	2	124.5153	2.172	4	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){1|C<3>,1|S<2>,2|H<1>}	O(CC[5]O)	121.8100	0.000	1	123.8695	3.128	6	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	125.8235	0.117	2	123.8695	3.128	6	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){4|H<1>}	O(CC[5]O)	123.2533	1.143	3	123.8695	3.128	6	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(COO)(H){1|H<1>,1|O<1>}	O(CC[5]O)	124.5040	0.000	1	124.5040	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]O)	123.9460	0.000	1	124.8140	0.571	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	125.3240	0.000	1	124.8140	0.571	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)	125.1720	0.000	1	124.8140	0.571	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HP)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HP)(N[5]C[5]H)(COO)(H){1|C<3>,1|P<4>,2|H<1>}	O(CC[5]O)	125.8070	0.000	1	125.8070	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H){1|C<3>,1|S<4>,2|H<1>}	O(CC[5]O)	124.4650	0.000	1	124.9115	0.399	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	125.3580	0.000	1	124.9115	0.399	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]H)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)	126.5350	0.000	1	126.5350	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]S)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)	126.5810	0.000	1	126.5810	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(N[5]C[6a]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(N[5]C[6a]C[5])(COO)(H){1|Fe<10>,1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)	126.6560	0.000	1	126.6560	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]SiH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]SiH)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	125.7605	0.824	2	125.7605	0.679	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>,2|N<3>}	O(CC[5]O)	125.6700	0.000	1	125.6700	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]N[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]N[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|S<2>,3|C<3>}	O(CC[5]O)	124.3350	0.000	1	124.3350	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)	123.9560	0.000	1	123.9560	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]F)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]F)(N[5]C[5]H)(COO)(H){1|N<2>,2|H<1>,3|C<3>}	O(CC[5]O)	124.1120	0.000	1	124.1120	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)	123.9320	0.000	1	123.9320	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|S<4>,2|C<3>}	O(CC[5]O)	125.5920	0.000	1	125.7107	0.572	7	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)	125.7207	1.197	3	125.7107	0.572	7	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)	125.1850	0.000	1	125.7107	0.572	7	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)	126.0180	0.296	2	125.7107	0.572	7	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|C<2>,1|C<4>,4|C<3>}	O(CC[5]O)	123.8283	0.302	3	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)	123.4450	0.000	1	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,2|C<2>,3|C<3>}	O(CC[5]O)	124.8595	0.698	4	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|F<1>,1|H<1>,1|N<3>,3|C<3>}	O(CC[5]O)	124.0560	0.000	1	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<2>,2|C<3>}	O(CC[5]O)	125.0170	0.000	1	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<3>,4|C<3>}	O(CC[5]O)	124.3768	0.705	4	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	125.7050	0.000	1	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)	123.7015	0.558	2	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)	125.3190	0.000	1	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	123.4160	0.000	1	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)	124.4283	0.930	8	124.3784	0.663	27	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]N)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]N)(COO)(H){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	125.3180	0.000	1	125.3180	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)	125.8840	0.000	1	125.8840	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(COO)(H){1|C<4>,1|H<1>,5|C<3>}	O(CC[5]O)	125.4210	0.000	1	125.4210	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(COO)(H){1|S<1>,2|C<3>}	O(CC[5]O)	123.0760	0.000	1	123.0760	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]H)(COO)(H){1|S<1>,2|C<3>}	O(CC[5]O)	121.0040	0.000	1	121.0040	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]H)(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)	123.9420	0.000	1	123.9420	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]C)(COO)(H){1|C<4>,1|O<1>}	O(CC[5]O)	124.9120	0.000	1	124.9120	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]H)(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)	124.9380	0.000	1	124.9380	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>}	O(CC[5]O)	124.3570	1.841	2	124.3570	3.390	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]S[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]S[5]H)(COO)(H){1|C<4>,2|O<1>}	O(CC[5]O)	126.5380	0.000	1	126.5380	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H){1|S<4>,2|H<1>,3|C<3>}	O(CC[5]O)	125.4350	0.000	1	125.2960	0.039	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)	125.1570	0.000	1	125.2960	0.039	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]CH)(N[5]C[5]Ru)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]CH)(N[5]C[5]Ru)(COO)(H){1|H<1>}	O(CC[5]O)	125.6400	0.884	2	125.6400	0.781	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	O(CC[5]O)	122.9350	0.000	1	122.9350	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(COO)(H){1|C<3>}	O(CC[5]O)	124.4280	0.000	1	124.4280	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(COO)(H){1|C<3>}	O(CC[5]O)	125.9850	0.000	1	125.9850	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]C)(COO)(H){2|O<1>}	O(CC[5]O)	125.2030	0.000	1	125.2030	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	O(CC[5]O)	125.3637	1.687	7	125.3637	2.847	7	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC[6])(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC[6])(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	125.0210	0.000	1	125.0210	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H){1|C<3>,1|N<3>,2|H<1>}	O(CC[5]O)	125.0090	0.000	1	125.0090	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	127.5490	0.000	1	127.5490	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OCo)(O)	C[5](C[5]C[5]HH)(N[5]C[5]Co)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OCo)(O)	C[5](C[5]C[5]HH)(N[5]C[5]Co)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	121.4360	0.000	1	121.3710	0.008	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OCo)(O)	C[5](C[5]C[5]HH)(N[5]C[5]Co)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OCo)(O)	C[5](C[5]C[5]HH)(N[5]C[5]Co)(COO)(H){4|H<1>}	O(CC[5]O)	121.3060	0.000	1	121.3710	0.008	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	126.2100	0.000	1	126.2100	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	124.6780	0.229	3	124.6780	0.052	3	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	125.0200	0.000	1	121.8647	2.190	36	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)	121.4320	0.000	1	121.8647	2.190	36	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	123.2737	0.590	3	121.8647	2.190	36	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	121.5260	1.205	20	121.8647	2.190	36	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)	121.8487	1.731	11	121.8647	2.190	36	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	123.8561	0.414	42	123.8561	0.171	42	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	O(CC[5]O)	122.7660	0.000	1	122.7660	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]S)(COO)(H){2|H<1>}	O(CC[5]O)	125.1970	0.000	1	125.1970	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)	122.7580	0.000	1	122.7580	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)	122.4546	1.127	10	122.7472	2.084	11	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	125.6730	0.000	1	122.7472	2.084	11	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)	123.5270	0.000	1	123.9115	0.296	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H){1|S<1>}	O(CC[5]O)	124.2960	0.000	1	123.9115	0.296	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OIr)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OIr)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(COO)(H){1|C<3>}	O(CC[5]O)	121.6040	0.000	1	121.6040	0.000	1	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OZn)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OZn)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	121.4015	0.869	2	121.4015	0.755	2	124.1858	2.440	353	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:	C[5]-4:S-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(SC[6a])(O)	C[5](C[5]O[5]CH)(N[5]C[5]H)(COS)(H)	O(CC[5]S)	C(C[5]C[5]N[5]H)(SC[6a])(O)	C[5](C[5]O[5]CH)(N[5]C[5]H)(COS)(H){1|O<1>}	O(CC[5]S)	123.4500	0.000	1	123.4500	0.000	1	123.4500	0.000	1	124.2230	2.571	483	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)(CN)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)(CN){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	121.9440	0.000	1	121.9440	0.000	1	121.9440	0.000	1	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO)(OH){1|C<4>,1|O<2>,3|H<1>}	O(CC[5]O)	123.0900	0.000	1	123.0900	0.000	1	123.1788	0.606	4	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)(OH){1|N<3>,1|O<1>,1|S<2>,4|C<3>}	O(CC[5]O)	123.2445	1.341	2	123.2445	1.799	2	123.1788	0.606	4	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]P)(COO)(OC)	O(CC[5]O)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]P)(COO)(OC){1|N<3>,2|C<2>,2|C<3>,2|O<1>}	O(CC[5]O)	123.1360	0.000	1	123.1360	0.000	1	123.1788	0.606	4	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(COO)(OC)	O(CC[5]O)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(COO)(OC){2|C<4>,3|H<1>}	O(CC[5]O)	123.3100	0.380	2	123.3100	0.145	2	123.8787	1.043	3	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(COO)(OC)	O(CC[5]O)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(COO)(OC){2|H<1>,3|C<4>}	O(CC[5]O)	125.0160	0.000	1	125.0160	0.000	1	123.8787	1.043	3	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(COO)(CN){2|C<3>}	O(CC[5]O)	121.0800	0.000	1	121.0800	0.000	1	122.0772	1.373	5	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(CN){1|C<3>,1|C<4>,1|O<2>}	O(CC[5]O)	122.0990	0.000	1	122.0990	0.000	1	122.0772	1.373	5	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(COO)(CN){2|H<1>,5|C<3>}	O(CC[5]O)	123.2450	0.000	1	123.2450	0.000	1	122.0772	1.373	5	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO)(CN){6|C<3>}	O(CC[5]O)	123.2290	0.000	1	123.2290	0.000	1	122.0772	1.373	5	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC[3x6])(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC[3x6])(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(CN){2|C<3>}	O(CC[5]O)	120.7330	0.000	1	120.7330	0.000	1	122.0772	1.373	5	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]O)(COO)(OH){1|S<2>,3|C<3>}	O(CC[5]O)	122.7060	0.000	1	122.7060	0.000	1	122.7375	1.261	13	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(COO)(OH){2|C<3>}	O(CC[5]O)	124.4430	0.000	1	124.4430	0.000	1	122.7375	1.261	13	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6a]OO)(C[5]C[5,6a]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6a]OO)(C[5]C[5,6a]O)(COO)(OH){2|C<3>}	O(CC[5]O)	124.6210	0.000	1	124.6210	0.000	1	122.7375	1.261	13	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(COO)(OH){1|C<3>,3|H<1>}	O(CC[5]O)	124.4900	0.000	1	123.9055	0.683	2	122.7375	1.261	13	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(COO)(OH){4|H<1>}	O(CC[5]O)	123.3210	0.000	1	123.9055	0.683	2	122.7375	1.261	13	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CO)(C[5]O[5]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CO)(C[5]O[5]O)(COO)(OH){2|H<1>}	O(CC[5]O)	121.9103	0.559	3	121.9103	0.312	3	122.7375	1.261	13	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(OH){1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)	122.2560	0.000	1	122.2560	0.000	1	122.7375	1.261	13	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(COO)(OH){1|C<4>,1|O<1>}	O(CC[5]O)	121.8710	0.000	1	121.8710	0.000	1	122.7375	1.261	13	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HN)(C[5]C[5]H)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HN)(C[5]C[5]H)(COO)(OH){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	122.0260	0.000	1	122.0260	0.000	1	122.7375	1.261	13	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC[3x6])(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC[3x6])(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(COO)(OH){1|H<1>,3|C<4>}	O(CC[5]O)	122.0610	0.431	2	122.0610	0.186	2	122.7375	1.261	13	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:S-2:	C-3:	C(C[5]C[5]2S)(OC[3x6])(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(SS)	O(CC[5]O)	C(C[5]C[5]2S)(OC[3x6])(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(SS){2|C<3>}	O(CC[5]O)	122.5187	0.276	3	122.5187	0.076	3	122.5187	0.076	3	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)(CN){1|C<4>,3|C<3>}	O(CC[5]O)	122.7455	1.698	2	122.7455	2.882	2	122.7873	1.446	3	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(CN){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	122.8710	0.000	1	122.8710	0.000	1	122.7873	1.446	3	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(OH){4|C<3>}	O(CC[5]O)	125.8420	0.000	1	125.8420	0.000	1	125.8420	0.000	1	122.8493	1.389	33	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5,6a]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[5,6a]C[3,5]C[6a])(OC)(O)	C[5](C[3,5]C[3,5]C[6a]O[3])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[3,5]C[6a])(OC)(O)	C[5](C[3,5]C[3,5]C[6a]O[3])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO){4|H<1>,6|C<3>}	O(CC[5]O)	124.4930	0.000	1	124.4930	0.000	1	124.4930	0.000	1	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6a]-3:C-3:C-3:	C-3:	C(C[5]C[5,6a]C[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(COO)2	O(CC[5]O)	C(C[5]C[5,6a]C[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(COO)2{1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)	125.4805	0.144	2	125.4805	0.021	2	125.4805	0.021	2	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5,5]C[6a])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5,5]C[6a])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO){1|C<4>,3|H<1>,6|C<3>}	O(CC[5]O)	125.5280	0.000	1	125.5280	0.000	1	125.5280	0.000	1	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)2{1|H<1>,1|O<1>,3|C<4>}	O(CC[5]O)	124.8080	2.001	2	124.8080	4.004	2	124.5553	1.474	4	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]C)(COO)2{2|H<1>,3|C<3>}	O(CC[5]O)	124.3025	0.404	2	124.3025	0.163	2	124.5553	1.474	4	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]S)(COO)2{1|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)	125.7170	0.045	2	125.7170	0.002	2	123.7073	4.567	18	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(COO)2{1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)	120.8165	3.471	2	120.8165	12.049	2	123.7073	4.567	18	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]O[5]O)(N[5]C[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]O[5]O)(N[5]C[5]S)(COO)2{1|H<1>,2|C<3>,2|C<4>}	O(CC[5]O)	125.6325	1.471	2	125.6325	2.165	2	123.7073	4.567	18	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]S)(COO)2{1|C<4>,3|C<3>,3|H<1>}	O(CC[5]O)	124.8930	2.172	4	124.8930	4.718	4	123.7073	4.567	18	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]S)(COO)2{1|C<3>,1|S<4>,2|C<4>,5|H<1>}	O(CC[5]O)	122.7018	1.058	4	122.7018	1.119	4	123.7073	4.567	18	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2S[5])(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2S[5])(N[5]C[5]H)(COO)2{1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	123.0050	0.832	4	123.0050	0.692	4	123.7073	4.567	18	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6a]-3:C-3:C-3:	C-3:	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)2	O(CC[5]O)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)2{1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)	123.2575	1.562	2	123.2575	2.440	2	123.2575	2.440	2	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(COO)2{1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)	124.2610	1.106	8	124.2610	1.224	8	124.5224	1.256	10	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(COO)2{3|C<3>,4|H<1>}	O(CC[5]O)	125.5680	0.079	2	125.5680	0.006	2	124.5224	1.256	10	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	O(CC[5]O)	123.1310	0.762	2	123.1310	0.581	2	123.8946	2.453	14	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5]S)(COO)2{1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	122.7750	2.642	2	122.7750	6.979	2	123.8946	2.453	14	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[5]O)	123.4183	1.906	4	124.2713	2.138	10	123.8946	2.453	14	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)	124.8400	0.836	6	124.2713	2.138	10	123.8946	2.453	14	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5,6]C[6a])(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5,6]C[6a])(C[6a]C[6a]2)(COO){1|N<3>,5|H<1>,6|C<3>}	O(CC[5]O)	125.0810	0.000	1	125.0810	0.000	1	125.0810	0.000	1	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(COO)2{1|H<1>,4|C<3>}	O(CC[5]O)	124.9190	1.727	2	124.9190	2.982	2	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(COO)2{1|C<3>,1|C<4>}	O(CC[5]O)	125.1725	0.725	4	125.1725	0.525	4	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	124.5915	0.884	6	124.5915	0.781	6	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCC)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCC)(COO){1|H<1>,3|C<4>}	O(CC[5]O)	124.8760	0.000	1	124.8760	0.000	1	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(COO)2{2|C<3>}	O(CC[5]O)	124.3180	0.010	2	124.3180	0.000	2	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCC)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCC)(COO){2|C<3>}	O(CC[5]O)	123.6713	0.130	3	123.6713	0.017	3	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]N[5a]H)(C[5]C[5,6a]C)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]N[5a]H)(C[5]C[5,6a]C)(COO)2{4|C<3>}	O(CC[5]O)	123.6875	0.540	2	123.6875	0.291	2	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)2{1|C<3>,1|H<1>}	O(CC[5]O)	124.9735	1.455	6	124.9735	2.117	6	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]S[5]N)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]S[5]N)(COO)2{1|C<3>,1|H<1>}	O(CC[5]O)	121.1610	2.604	2	121.1610	6.779	2	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCH)(COO){1|C<3>,2|H<1>}	O(CC[5]O)	123.9440	0.000	1	123.9440	0.000	1	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN)(COO){3|H<1>}	O(CC[5]O)	124.9400	0.000	1	124.9400	0.000	1	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]O)(COO){4|H<1>}	O(CC[5]O)	125.5800	0.000	1	125.5800	0.000	1	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2{1|C<3>,2|H<1>}	O(CC[5]O)	125.7840	0.052	2	124.8996	1.602	8	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2{1|N<2>,2|H<1>}	O(CC[5]O)	124.0010	0.020	2	124.8996	1.602	8	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2{3|H<1>}	O(CC[5]O)	126.1515	0.537	2	124.8996	1.602	8	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2{4|H<1>}	O(CC[5]O)	123.6620	1.243	2	124.8996	1.602	8	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO)2{1|C<3>,2|C<4>}	O(CC[5]O)	124.5600	1.245	2	124.5600	1.549	2	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)2{1|C<2>,1|C<3>,1|H<1>}	O(CC[5]O)	124.9108	1.564	6	124.9108	2.447	6	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)(COO){4|H<1>}	O(CC[5]O)	123.8460	0.000	1	123.8460	0.000	1	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)(COO){4|H<1>}	O(CC[5]O)	124.7920	1.956	2	124.7920	3.825	2	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	124.8575	0.110	4	124.8575	0.012	4	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)	124.4055	1.206	2	124.4055	1.454	2	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]N)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]N)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	123.5332	0.578	12	123.5332	0.334	12	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]C)(COO)2{1|C<3>,1|H<1>}	O(CC[5]O)	125.2647	0.704	4	125.2647	0.496	4	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO)2{1|C<3>,1|H<1>}	O(CC[5]O)	124.4395	0.571	2	124.4395	0.326	2	124.4378	1.504	74	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]3)(OC)(O)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]3)(OC)(O)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	123.3920	0.000	1	123.3920	0.000	1	123.3920	0.000	1	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(C[6a]C[6a]2)(COO){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)	124.3990	0.000	1	124.3990	0.000	1	124.3990	0.000	1	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]H)(N[5]C[5]2)(COO)	O(CC[5]O)	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]H)(N[5]C[5]2)(COO){1|H<1>,2|O<1>,3|C<3>}	O(CC[5]O)	124.4770	0.000	1	124.4770	0.000	1	124.4770	0.000	1	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O)(COO){2|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)	123.4350	0.000	1	123.4350	0.000	1	123.4350	0.000	1	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5]H)(COO){4|C<3>,4|H<1>}	O(CC[5]O)	124.8730	0.000	1	124.8730	0.000	1	123.3451	1.811	8	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(COO){2|H<1>,2|N<3>,4|C<3>}	O(CC[5]O)	123.0460	0.192	4	123.0460	0.037	4	123.3451	1.811	8	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO){3|H<1>,5|C<3>}	O(CC[5]O)	125.7010	0.000	1	125.7010	0.000	1	123.3451	1.811	8	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO){1|C<4>,2|H<1>,5|C<3>}	O(CC[5]O)	122.0015	0.845	2	122.0015	0.714	2	123.3451	1.811	8	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)	123.9085	1.153	2	123.9085	1.330	2	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2{1|H<1>,1|N<3>,4|C<3>}	O(CC[5]O)	124.0960	0.550	2	124.4700	1.361	6	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)	124.6570	1.424	4	124.4700	1.361	6	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]PdC)(N[5]C[5,6a]C)(CCC)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]PdC)(N[5]C[5,6a]C)(CCC)(COO){2|C<3>}	O(CC[5]O)	124.0290	0.000	1	124.0290	0.000	1	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	124.5840	0.638	2	124.6901	0.682	8	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2{2|C<3>,2|H<1>}	O(CC[5]O)	124.7255	0.931	6	124.6901	0.682	8	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)2{1|C<4>,3|H<1>}	O(CC[5]O)	122.5180	1.584	2	122.5180	2.509	2	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(COO)2{1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	123.0790	2.123	2	123.0790	4.506	2	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]S)(COO)2{1|C<3>,3|H<1>}	O(CC[5]O)	122.2515	0.832	2	122.2515	0.693	2	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	122.1890	0.016	2	122.1890	0.000	2	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)	124.0285	0.327	4	124.4789	0.675	8	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2{2|C<3>,2|H<1>}	O(CC[5]O)	124.9292	0.963	4	124.4789	0.675	8	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO){1|H<1>,2|C<3>}	O(CC[5]O)	123.4620	0.000	1	123.4620	0.000	1	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HN)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HN)(N[5]C[5]H)(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	123.8340	1.079	2	123.8340	1.164	2	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2{1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[5]O)	123.4712	0.338	4	123.6545	0.239	6	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2{1|O<1>,1|S<2>,2|H<1>,3|C<3>}	O(CC[5]O)	124.0210	0.670	2	123.6545	0.239	6	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)2{1|C<4>,3|C<3>}	O(CC[5]O)	123.4465	0.209	2	123.4465	0.044	2	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2{1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)	125.2680	0.057	2	124.6437	0.789	4	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)	124.0195	0.897	2	124.6437	0.789	4	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(COO)2{1|F<1>,3|C<3>}	O(CC[5]O)	123.9335	0.436	2	123.9335	0.190	2	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(COO)2{1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	123.7355	0.544	2	123.7355	0.296	2	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5,5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5,5]H)(COO)2{5|C<3>}	O(CC[5]O)	123.8277	0.462	4	123.8277	0.214	4	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)	124.6888	1.526	6	124.6888	2.328	6	124.0226	1.230	62	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	122.9650	0.000	1	122.9650	0.000	1	124.0152	2.981	5	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	123.5840	0.000	1	123.5840	0.000	1	124.0152	2.981	5	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	125.9270	0.000	1	125.9270	0.000	1	124.0152	2.981	5	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(COO){1|O<2>,4|H<1>,7|C<3>}	O(CC[5]O)	123.8000	2.625	2	123.8000	6.889	2	124.0152	2.981	5	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:	C[5]-4:O-2:O-1:	P[5]-4:C[6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]C)(COO){2|H<1>,8|C<3>}	O(CC[5]O)	123.6420	0.000	1	123.6420	0.000	1	123.6420	0.000	1	124.1607	1.774	207	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	124.6110	0.000	1	124.6110	0.000	1	124.6110	0.000	1	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[3,5]C[6a]C[5])(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[3,5]C[6a]C[5])(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,3|H<1>}	O(CC[5]O)	125.3260	0.000	1	125.3260	0.000	1	125.3260	0.000	1	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(CF3)(COO)	O(CC[5]O)	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(CF3)(COO){1|C<3>,4|H<1>}	O(CC[5]O)	125.3320	0.000	1	125.3320	0.000	1	124.0620	1.311	3	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CCHH)(COO){3|C<3>,3|H<1>}	O(CC[5]O)	123.7460	0.000	1	123.7460	0.000	1	124.0620	1.311	3	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CH3)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	123.1080	0.000	1	123.1080	0.000	1	124.0620	1.311	3	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[4,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[4,5]N[5]C)(OC)(O)	C[5](C[4,5]C[4,5]O[4]C)(N[5]C[5]C)(CHHO)(COO)	O(CC[5]O)	C(C[5]C[4,5]N[5]C)(OC)(O)	C[5](C[4,5]C[4,5]O[4]C)(N[5]C[5]C)(CHHO)(COO){1|C<3>,3|H<1>}	O(CC[5]O)	124.6260	0.000	1	124.6260	0.000	1	124.6260	0.000	1	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5,6,6]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5,6,6]N[5]C)(OIr)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]Ir)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5,6,6]N[5]C)(OIr)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]Ir)(CH3)(COO){7|C<3>}	O(CC[5]O)	119.0780	0.000	1	119.0780	0.000	1	119.0780	0.000	1	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]C[5,6]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]C[5,6]O)(CH3)(COO){1|N<2>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	123.9810	0.000	1	123.9810	0.000	1	123.9810	0.000	1	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5a]-3:C-4:C-3:	C-3:	C(C[5]C[5,5a]C[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,5a]C[5,5a]C[5a])(CF3)(COO)	O(CC[5]O)	C(C[5]C[5,5a]C[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,5a]C[5,5a]C[5a])(CF3)(COO){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|N<3>}	O(CC[5]O)	122.7940	0.000	1	122.7940	0.000	1	122.7940	0.000	1	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5]N[5]S[5])(C[5]N[5]N)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5]N[5]S[5])(C[5]N[5]N)(CH3)(COO){1|C<4>,4|C<3>}	O(CC[5]O)	124.6880	0.593	2	124.6880	0.351	2	124.6880	0.351	2	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,5]C[6a]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[6a]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)	121.7070	0.000	1	121.7070	0.000	1	121.7070	0.000	1	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|H<1>}	O(CC[5]O)	123.4750	1.244	3	123.9123	0.913	6	124.2176	1.413	7	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O(CC[5]O)	124.3497	0.401	3	123.9123	0.913	6	124.2176	1.413	7	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|C<3>,4|H<1>}	O(CC[5]O)	126.0490	0.000	1	126.0490	0.000	1	124.2176	1.413	7	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,6]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5,6]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5,6]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O(CC[5]O)	124.4060	0.000	1	124.4060	0.000	1	124.4060	0.000	1	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[5]O)	123.8367	0.365	4	123.6867	0.510	7	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	O(CC[5]O)	123.4867	1.106	3	123.6867	0.510	7	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO){2|H<1>,3|C<3>}	O(CC[5]O)	124.4400	0.000	1	124.4400	0.000	1	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	124.8815	1.679	2	124.8815	2.820	2	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	124.5190	0.729	3	124.5190	0.532	3	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	124.6325	2.190	2	124.6325	4.796	2	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[5]O)	123.9270	2.752	3	123.9270	7.576	3	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	124.0330	0.000	1	124.0330	0.000	1	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,1|S<1>,2|C<3>}	O(CC[5]O)	123.4440	0.000	1	123.4440	0.000	1	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,1|S<1>,2|C<3>}	O(CC[5]O)	124.7000	0.000	1	124.7000	0.000	1	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO){1|N<2>,2|H<1>,5|C<3>}	O(CC[5]O)	125.9150	0.000	1	125.9150	0.000	1	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO){2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)	125.6237	0.351	3	125.6237	0.123	3	124.3830	1.663	25	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,4|C<4>}	O(CC[5]O)	124.0660	0.824	2	124.0660	0.680	2	124.4025	0.267	8	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)	124.1100	0.000	1	124.1100	0.000	1	124.4025	0.267	8	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)	124.3867	0.353	3	124.3867	0.125	3	124.4025	0.267	8	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	125.1500	0.000	1	125.1500	0.000	1	124.4025	0.267	8	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CH3)(COO){2|C<4>,2|H<1>}	O(CC[5]O)	124.6680	0.000	1	124.6680	0.000	1	124.4025	0.267	8	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(CH3)(COO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(CC[5]O)	124.5600	0.000	1	124.5600	0.000	1	125.4070	1.435	2	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(CH3)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	126.2540	0.000	1	126.2540	0.000	1	125.4070	1.435	2	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CC[6a]HH)(COO){1|C<4>,2|H<1>}	O(CC[5]O)	128.1310	0.000	1	128.1310	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCHH)(COO){1|H<1>,2|C<4>}	O(CC[5]O)	125.3230	0.000	1	125.3230	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO){1|H<1>,2|C<4>}	O(CC[5]O)	125.4250	0.000	1	125.4250	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]CH)(COO){1|H<1>,2|C<4>}	O(CC[5]O)	124.1080	0.000	1	124.1080	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CCHH)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5]O)	124.3705	0.257	2	124.3705	0.066	2	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO){1|C<3>,1|N<3>}	O(CC[5]O)	123.0950	0.000	1	123.0950	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]O)(CHHS)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]O)(CHHS)(COO){1|C<2>,4|C<3>}	O(CC[5]O)	123.8820	0.000	1	123.8820	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(COO){1|H<1>,3|C<4>}	O(CC[5]O)	123.2660	0.000	1	123.2660	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO){2|C<3>}	O(CC[5]O)	124.3070	0.000	1	124.3070	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCFF)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCFF)(COO){2|C<3>}	O(CC[5]O)	120.8535	0.619	2	120.8535	0.383	2	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(COO){2|C<3>}	O(CC[5]O)	124.7980	0.000	1	124.7980	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(COO){2|C<3>}	O(CC[5]O)	124.0990	0.000	1	124.0990	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CF3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CF3)(COO){2|C<3>}	O(CC[5]O)	122.5020	0.000	1	122.5020	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	O(CC[5]O)	124.7005	0.348	4	124.7005	0.121	4	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(COO){1|H<1>,2|C<3>}	O(CC[5]O)	125.4690	0.000	1	125.4690	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO){1|C<3>,1|H<1>,1|O<1>}	O(CC[5]O)	123.4450	0.000	1	124.3460	1.624	2	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	O(CC[5]O)	125.2470	0.000	1	124.3460	1.624	2	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO){4|H<1>}	O(CC[5]O)	126.1470	0.000	1	126.1470	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	O(CC[5]O)	124.4636	0.808	14	124.4636	0.654	14	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO){4|H<1>}	O(CC[5]O)	121.0415	5.761	2	121.0415	33.187	2	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	125.3560	0.000	1	125.3560	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO){1|C<4>,2|H<1>}	O(CC[5]O)	125.7450	0.000	1	125.7450	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	125.1870	0.000	1	125.1870	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(COO){1|C<3>}	O(CC[5]O)	123.7160	0.000	1	123.7160	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]HH)(COO){1|C<3>}	O(CC[5]O)	124.4420	0.000	1	124.4420	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO){2|H<1>}	O(CC[5]O)	125.0330	0.000	1	125.0330	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]HH)(COO){3|H<1>}	O(CC[5]O)	124.0040	0.000	1	124.0040	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CH3)(COO){1|C<3>,2|C<4>}	O(CC[5]O)	125.1700	0.000	1	125.1700	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,3|C<3>}	O(CC[5]O)	123.7600	0.000	2	123.7600	0.000	2	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(COO){1|C<4>,1|O<2>,2|C<3>}	O(CC[5]O)	124.5220	0.000	1	124.5220	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CHHN)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CHHN)(COO){2|C<3>,3|H<1>}	O(CC[5]O)	124.1210	0.000	1	124.1210	0.000	1	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CSnHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CSnHH)(COO){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)	124.9700	0.669	2	124.9700	0.447	2	124.2986	2.421	53	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]3)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]C[5]2C)(COO)	O(CC[5]O)	C(C[5]C[5]3)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]C[5]2C)(COO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	124.4427	1.836	3	124.4427	3.370	3	124.4427	3.370	3	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|O<1>,1|S<2>,2|H<1>,3|C<3>}	O(CC[5]O)	122.8450	1.212	2	122.8450	1.469	2	124.3603	1.954	9	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]O[5]CH)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]O[5]CH)(COO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	123.6380	0.000	1	123.6380	0.000	1	124.3603	1.954	9	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|C<4>,1|F<1>,1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)	124.4260	0.000	1	124.3923	1.130	3	124.3603	1.954	9	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|N<3>,2|H<1>,6|C<3>}	O(CC[5]O)	123.3130	0.000	1	124.3923	1.130	3	124.3603	1.954	9	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){3|H<1>,6|C<3>}	O(CC[5]O)	125.4380	0.000	1	124.3923	1.130	3	124.3603	1.954	9	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(COO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	124.6650	0.000	1	124.6650	0.000	1	124.3603	1.954	9	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)	126.0365	1.036	2	126.0365	1.073	2	124.3603	1.954	9	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(COO){1|H<1>,5|C<3>}	O(CC[5]O)	122.9120	0.000	1	122.9120	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	125.4720	0.000	1	125.4720	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO){2|C<3>}	O(CC[5]O)	126.0470	0.000	1	126.0470	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	123.8516	0.990	8	123.8516	0.979	8	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	124.0490	0.000	1	124.0490	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO){1|C<3>,1|O<1>}	O(CC[5]O)	125.9090	0.000	1	125.9090	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	123.7870	0.000	2	123.7870	0.000	2	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CH3)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)	124.9620	2.654	2	124.9620	7.046	2	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO){4|H<1>}	O(CC[5]O)	123.1790	0.000	1	123.1790	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO){1|C<3>,1|O<1>}	O(CC[5]O)	123.3260	0.000	1	123.3260	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	123.6910	1.260	2	123.6910	1.588	2	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO){1|C<3>,3|H<1>}	O(CC[5]O)	125.0220	0.000	1	125.0220	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO){4|H<1>}	O(CC[5]O)	125.4950	0.000	1	125.4950	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO){1|C<3>,1|O<1>}	O(CC[5]O)	123.0000	0.000	1	123.0000	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO){4|H<1>}	O(CC[5]O)	124.0510	0.000	1	124.0510	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){1|O<1>,2|H<1>}	O(CC[5]O)	122.9120	0.000	1	124.2190	3.416	2	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){4|H<1>}	O(CC[5]O)	125.5260	0.000	1	124.2190	3.416	2	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO){1|C<2>,1|C<3>,2|H<1>}	O(CC[5]O)	124.5040	0.000	1	124.5040	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO){1|C<2>,1|H<1>,2|C<3>}	O(CC[5]O)	123.6970	0.000	1	124.3295	0.800	2	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO){1|C<3>,1|S<2>,2|H<1>}	O(CC[5]O)	124.9620	0.000	1	124.3295	0.800	2	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO){3|H<1>}	O(CC[5]O)	124.0870	0.000	1	124.0870	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO){1|C<2>,1|C<3>,2|H<1>}	O(CC[5]O)	123.8710	0.000	1	123.8710	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO){1|C<3>}	O(CC[5]O)	123.7140	0.000	1	123.7140	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]H)(CHHN)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]H)(CHHN)(COO){1|C<3>}	O(CC[5]O)	124.7010	0.000	1	124.7010	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|O<1>}	O(CC[5]O)	123.5540	0.000	1	124.4310	0.699	3	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<4>,3|H<1>}	O(CC[5]O)	124.8695	0.494	2	124.4310	0.699	3	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO){1|O<1>,2|H<1>}	O(CC[5]O)	125.7580	0.000	2	125.7580	0.000	2	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|O<1>,3|C<3>}	O(CC[5]O)	125.4540	0.000	1	125.4540	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)	124.2463	0.707	3	124.2463	0.500	3	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)	125.6200	0.000	1	125.6200	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CH3)(COO){1|H<1>,5|C<3>}	O(CC[5]O)	123.4850	0.000	1	123.4850	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	123.6050	0.000	1	123.6050	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO){2|C<3>,3|H<1>}	O(CC[5]O)	123.0780	0.000	1	123.0780	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO){1|S<1>,2|C<3>}	O(CC[5]O)	123.1630	0.000	1	123.1630	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO){1|H<1>,2|C<3>}	O(CC[5]O)	123.0240	0.000	2	123.0240	0.000	2	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	122.1720	0.000	1	122.1720	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO){2|O<1>}	O(CC[5]O)	123.1235	0.149	2	123.1235	0.022	2	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC[6])(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC[6])(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){4|H<1>}	O(CC[5]O)	125.1150	0.000	1	125.1150	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	121.8090	0.000	1	121.8090	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO){1|O<1>,2|H<1>}	O(CC[5]O)	123.6350	0.000	1	123.6350	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO){1|O<1>,2|H<1>}	O(CC[5]O)	121.4020	0.000	1	121.4020	0.000	1	124.0440	1.347	57	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:	C[5]-4:S-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(SC[6a])(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CCHH)(COS)	O(CC[5]S)	C(C[5]C[5]2C)(SC[6a])(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CCHH)(COS){1|C<3>,3|C<4>}	O(CC[5]S)	124.4640	0.000	1	124.4640	0.000	1	124.4640	0.000	1	124.2056	1.816	178	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C-4:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](CC[6a]C[5]H)(C[5]C[5]HH)(O[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](CC[6a]C[5]H)(C[5]C[5]HH)(O[5]N[5])(COO){1|C<3>}	O(CC[5]O)	124.6010	0.000	1	124.6010	0.000	1	124.6010	0.000	1	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[3,5]O[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[3,5]O[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(CC[6a]HH)(O[5]C[5])(COO){2|C<3>,3|H<1>}	O(CC[5]O)	124.4040	0.000	1	124.4040	0.000	1	124.4040	0.000	1	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(CC[6a]HH)(O[5]C[5])(COO){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)	123.2740	0.000	1	123.2740	0.000	1	124.3375	2.262	2	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5]2O[5])(CC[6a]HH)(O[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5]2O[5])(CC[6a]HH)(O[5]N[5])(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[5]O)	125.4010	0.000	1	125.4010	0.000	1	124.3375	2.262	2	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C-4:N[5]-2:C-3:	C-3:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(CC[6a]HH)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(CC[6a]HH)(N[5]C[5])(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	125.4300	0.000	1	125.4300	0.000	1	125.4300	0.000	1	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]CH)(CC[6a]HH)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]CH)(CC[6a]HH)(N[5]C[5])(COO){3|C<3>}	O(CC[5]O)	123.3435	1.429	2	123.3435	2.042	2	123.7502	1.312	6	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	O(CC[5]O)	123.7680	1.343	3	123.7680	1.803	3	123.7502	1.312	6	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	O(CC[5]O)	124.5100	0.000	1	124.5100	0.000	1	123.7502	1.312	6	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(COO){2|C<3>,2|H<1>}	O(CC[5]O)	121.3430	0.000	1	121.3430	0.000	1	123.3430	2.849	4	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,3|C<3>}	O(CC[5]O)	124.0097	1.268	3	124.0097	1.608	3	123.3430	2.849	4	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]N[5]C)(C[5]S[5]HH)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]N[5]C)(C[5]S[5]HH)(N[5]C[5])(COO){1|S<2>,2|C<3>,2|H<1>}	O(CC[5]O)	124.3347	1.160	3	124.3347	1.346	3	124.3347	1.346	3	123.9993	1.488	18	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:N-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(NH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5,5]C[5]H)(NH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CNO)(H){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]N)	121.5220	0.000	1	121.5220	0.000	1	121.5220	0.000	1	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	B[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]B[5]C[5]H)(OC)(O)	C[5](B[5]C[5]O[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]B[5]C[5]H)(OC)(O)	C[5](B[5]C[5]O[5]H)(C[5]C[5]HH)(COO)(H){1|O<1>,2|N<3>}	O(CC[5]O)	126.2077	0.456	6	126.2077	0.208	6	126.2077	0.208	6	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[3,5]C[5]H)(OC)(O)	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[3,5]C[5]H)(OC)(O)	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	125.7175	0.296	2	125.7175	0.088	2	125.5740	0.106	3	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[3,5]C[5]H)(OC)(O)	C[5](C[3,5]C[3]2C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[3,5]C[5]H)(OC)(O)	C[5](C[3,5]C[3]2C[5])(C[5]C[5]HH)(COO)(H){2|C<3>,6|H<1>}	O(CC[5]O)	125.2870	0.000	1	125.2870	0.000	1	125.5740	0.106	3	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:P[5]-4:C-3:H-1:	C-3:	C(C[5]C[3,5]P[5]H)(OC)(O)	C[5](C[3,5]C[3,5,5]C[3,5]C)(P[5]C[5,5]OW)(COO)(H)	O(CC[5]O)	C(C[5]C[3,5]P[5]H)(OC)(O)	C[5](C[3,5]C[3,5,5]C[3,5]C)(P[5]C[5,5]OW)(COO)(H){2|C<3>,3|C<4>}	O(CC[5]O)	127.2480	0.000	1	127.2480	0.000	1	127.2480	0.000	1	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]ClH)(COO)(H)	O(CC[5]O)	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]ClH)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	125.8910	0.000	1	125.8910	0.000	1	124.2819	3.168	12	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HO)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	125.0050	0.301	3	125.0050	0.091	3	124.2819	3.168	12	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)	126.0190	0.823	3	126.0190	0.677	3	124.2819	3.168	12	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[4,5]C[5]H)(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[4,5]C[5]H)(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HH)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	122.0413	1.044	3	122.0413	1.090	3	124.2819	3.168	12	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[4,5]C[5]H)(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[4,5]C[5]H)(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HO)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	123.1480	0.544	2	123.1480	0.296	2	124.2819	3.168	12	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5,6,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6,6]C[5]H)(OC)(O)	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6,6]C[5]H)(OC)(O)	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(COO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	O(CC[5]O)	124.6540	0.000	1	124.6540	0.000	1	124.6540	0.000	1	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6]2H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6]2H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(COO)(H){1|C<3>,1|O<2>,5|H<1>,6|C<4>}	O(CC[5]O)	124.9290	0.000	1	124.9290	0.000	1	124.4543	0.259	4	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6]2H)(OH)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6]2H)(OH)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(COO)(H){1|O<2>,2|C<3>,5|C<4>,5|H<1>}	O(CC[5]O)	124.2960	0.487	3	124.2960	0.238	3	124.4543	0.259	4	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)(H){2|C<3>,2|C<4>,5|H<1>}	O(CC[5]O)	125.5510	1.342	2	125.4313	0.944	3	125.1372	1.173	6	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)(H){2|C<3>,3|C<4>,4|H<1>}	O(CC[5]O)	125.1920	0.000	1	125.4313	0.944	3	125.1372	1.173	6	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5]C[5]HH)(COO)(H){2|C<3>,2|C<4>,4|H<1>}	O(CC[5]O)	125.4390	0.000	1	125.4390	0.000	1	125.1372	1.173	6	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	O(CC[5]O)	125.7550	0.000	1	125.7550	0.000	1	125.1372	1.173	6	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6]C[5]H)(OH)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5,6]C[5]H)(OH)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(COO)(H){1|C<3>,2|C<4>,7|H<1>}	O(CC[5]O)	123.3350	0.000	1	123.3350	0.000	1	125.1372	1.173	6	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5,5]N[5,5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5,5]N[5,5]C[5]H)(COO)(H){1|N<2>,2|C<4>,2|H<1>,5|C<3>}	O(CC[5]O)	125.1070	0.000	1	125.1070	0.000	1	124.8658	1.733	10	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(COO)(H){1|O<1>,2|C<4>,2|H<1>,5|C<3>}	O(CC[5]O)	125.8290	0.000	1	125.0125	1.333	2	124.8658	1.733	10	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(COO)(H){1|O<1>,2|H<1>,2|N<3>,5|C<3>}	O(CC[5]O)	124.1960	0.000	1	125.0125	1.333	2	124.8658	1.733	10	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6a]N[5,6]C[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6a]N[5,6]C[5])(COO)(H){1|C<4>,1|H<1>,2|N<3>,2|O<1>,5|C<3>}	O(CC[5]O)	125.8000	0.000	1	125.8000	0.000	1	124.8658	1.733	10	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(COO)(H){2|H<1>,2|N<3>,2|O<1>,4|C<3>}	O(CC[5]O)	123.8360	0.000	1	123.8360	0.000	1	124.8658	1.733	10	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2N[5])(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|O<1>,3|C<3>,4|H<1>}	O(CC[5]O)	126.2260	0.000	1	124.1000	9.040	2	124.8658	1.733	10	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2N[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2N[5])(COO)(H){1|N<2>,1|S<2>,2|N<3>,2|O<1>,3|C<3>}	O(CC[5]O)	121.9740	0.000	1	124.1000	9.040	2	124.8658	1.733	10	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(COO)(H){1|O<2>,2|H<1>,2|N<3>,2|O<1>,5|C<3>}	O(CC[5]O)	124.8375	0.835	2	124.8375	0.697	2	124.8658	1.733	10	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5,5]C[5,6]C[5]S[5])(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5,5]C[5,6]C[5]S[5])(COO)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,4|C<3>}	O(CC[5]O)	126.0150	0.000	1	126.0150	0.000	1	124.8658	1.733	10	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5,5]C)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5,5]C)(C[5,6]C[5,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	O(CC[5]O)	124.6370	0.000	1	124.6370	0.000	1	124.5926	0.996	8	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	O(CC[5]O)	124.2370	0.000	1	124.3750	0.038	2	124.5926	0.996	8	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	O(CC[5]O)	124.5130	0.000	1	124.3750	0.038	2	124.5926	0.996	8	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6]N[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6]N[5,6]C[6]H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)	123.3920	0.000	1	123.3920	0.000	1	124.5926	0.996	8	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[5]O)	123.1890	0.000	1	123.1890	0.000	1	124.5926	0.996	8	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	O(CC[5]O)	125.3295	0.156	2	125.5910	0.217	3	124.5926	0.996	8	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H){1|O<2>,3|C<3>,5|H<1>}	O(CC[5]O)	126.1140	0.000	1	125.5910	0.217	3	124.5926	0.996	8	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:Cl-1:	C-3:	C(C[5]C[5,5]C[5]Cl)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]N[5]HH)(COO)(Cl)	O(CC[5]O)	C(C[5]C[5,5]C[5]Cl)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]N[5]HH)(COO)(Cl){1|C<2>,5|C<3>}	O(CC[5]O)	122.8490	0.000	1	122.8490	0.000	1	122.8490	0.000	1	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]O[5]CH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	O(CC[5]O)	125.2730	0.000	1	125.2730	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)	126.1185	0.691	2	126.1185	0.477	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6,6]HH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)	126.5035	0.644	2	126.2997	0.332	3	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6,6]HH)(COO)(H){1|O<2>,2|H<1>,4|C<4>}	O(CC[5]O)	125.8920	0.000	1	126.2997	0.332	3	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6]HH)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	126.3377	0.796	3	126.3377	0.633	3	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)	125.7060	0.000	1	125.7060	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]CH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	123.9460	0.000	1	123.9460	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	124.8767	0.782	3	125.2701	0.535	8	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|O<1>,4|C<3>}	O(CC[5]O)	125.5062	0.667	5	125.2701	0.535	8	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]N[5]CH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)	126.3580	0.000	1	126.3580	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,4|C<3>}	O(CC[5]O)	125.3350	0.000	1	125.4140	0.012	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|N<2>,5|C<3>}	O(CC[5]O)	125.4930	0.000	1	125.4140	0.012	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)	125.2053	0.638	6	125.2053	0.407	6	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)(H){1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)	124.9085	0.602	2	124.9085	0.362	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	125.0174	1.425	5	125.0174	2.029	5	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	125.4900	0.445	2	125.4900	0.198	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CC)(COO)(H){1|C<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	126.8160	0.000	1	126.7145	0.021	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CC)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(CC[5]O)	126.6130	0.000	1	126.7145	0.021	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)(H){1|N<3>,2|O<1>,3|C<3>}	O(CC[5]O)	125.2290	0.000	1	125.2290	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HN)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)	125.6350	0.000	1	125.6350	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)	125.4960	0.000	1	125.4960	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]C)(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	125.5335	0.250	2	125.3413	0.142	3	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]C)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]C)(COO)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	O(CC[5]O)	124.9570	0.000	1	125.3413	0.142	3	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CC)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	122.1330	0.419	2	122.1330	0.175	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<1>,2|C<3>}	O(CC[5]O)	125.5760	0.000	1	125.1083	0.172	3	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	124.8745	0.125	2	125.1083	0.172	3	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]2H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]2H)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5]O)	124.6940	0.000	1	124.6940	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	125.1220	0.000	1	125.1220	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[5]O)	125.6450	0.000	1	125.2947	0.331	4	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	125.1780	0.644	3	125.2947	0.331	4	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	125.2010	0.431	2	125.2010	0.186	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(COO)(H){1|N<3>,2|C<3>,2|O<1>}	O(CC[5]O)	125.2560	0.000	1	125.2560	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]CH)(COO)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	O(CC[5]O)	126.2510	0.000	1	126.2510	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[5]H)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)	125.6910	0.000	1	125.6910	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	O(CC[5]O)	125.2605	0.059	2	125.2605	0.003	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)(H){1|H<1>,1|O<1>,3|C<3>}	O(CC[5]O)	125.3390	0.000	1	124.2650	2.307	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)(H){1|O<1>,3|C<3>,3|H<1>}	O(CC[5]O)	123.1910	0.000	1	124.2650	2.307	2	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(COO)(H){1|C<4>,2|C<3>,2|O<2>}	O(CC[5]O)	125.5132	0.092	4	125.5132	0.008	4	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[5]O)	125.3900	0.000	1	125.3900	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]O[5]CN)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]O[5]CN)(COO)(H){1|H<1>,1|O<2>,2|C<4>}	O(CC[5]O)	124.5650	0.000	1	124.5650	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CH)(COO)(H){1|C<3>,4|C<4>}	O(CC[5]O)	126.4300	0.000	1	126.4300	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(COO)(H){1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)	126.6990	0.000	1	126.6990	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(COO)(H){1|C<3>,1|O<2>,3|H<1>}	O(CC[5]O)	125.0100	0.000	1	125.0100	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(COO)(H){1|H<1>,2|C<4>}	O(CC[5]O)	125.7200	0.000	1	125.7200	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,6a]O[5]2)(C[5]C[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,6a]O[5]2)(C[5]C[5]CC)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)	123.4590	0.000	1	123.4590	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CH)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	123.3100	0.000	1	123.3100	0.000	1	125.2886	0.951	77	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]N[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]N[5,6]C[6]H)(COO)(H){2|C<3>,3|C<4>,3|H<1>}	O(CC[5]O)	126.3770	0.000	1	126.3770	0.000	1	125.8157	0.408	3	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]C[6]H)(COO)(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	O(CC[5]O)	125.1210	0.000	1	125.1210	0.000	1	125.8157	0.408	3	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5,6]C[6]H)(COO)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(CC[5]O)	125.9490	0.000	1	125.9490	0.000	1	125.8157	0.408	3	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	O(CC[5]O)	126.1020	0.000	1	126.1020	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)(H){1|Si<4>,2|C<4>,4|H<1>}	O(CC[5]O)	126.7670	0.000	1	126.7670	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(COO)(H){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]O)	126.6270	0.000	1	126.6270	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5,6,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5,6,6]HH)(COO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(CC[5]O)	126.1900	0.000	1	126.1900	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(COO)(H){1|N<3>,2|C<4>,2|H<1>}	O(CC[5]O)	125.3500	0.000	1	125.3500	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5]C[6]2)(C[5]C[6a]O[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5]C[6]2)(C[5]C[6a]O[5]H)(COO)(H){1|C<4>,3|H<1>,4|C<3>}	O(CC[5]O)	122.0580	0.000	1	122.0580	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)	124.3620	0.000	1	124.3620	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)	125.0640	0.000	1	125.0640	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)	124.2490	0.000	1	124.2490	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[5]O)	126.0425	0.036	2	126.0425	0.001	2	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]CH)(COO)(H){1|H<1>,1|O<1>,3|C<3>}	O(CC[5]O)	126.2410	0.000	1	126.2410	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	124.4403	1.847	3	124.4403	3.410	3	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]O[5]CH)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	124.0130	0.000	1	124.0130	0.000	1	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CO)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CO)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)	125.8515	0.030	2	125.8515	0.001	2	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(COO)(H){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]O)	125.4797	1.036	3	125.4797	1.074	3	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]O)	124.8950	0.000	1	125.3477	0.182	3	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H){2|C<4>,5|H<1>}	O(CC[5]O)	125.5740	0.236	2	125.3477	0.182	3	125.2756	1.469	24	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]B[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]B[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(H){1|H<1>,2|N<3>,3|C<3>}	O(CC[5]O)	125.9280	0.000	1	125.9280	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)	125.5250	0.000	1	125.5250	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5,6]HH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5,6]HH)2(COO)(H){2|C<3>,2|C<4>}	O(CC[5]O)	125.3320	1.035	2	125.3320	1.072	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]CC)(COO)(H){1|C<4>,1|H<1>,1|N<3>}	O(CC[5]O)	125.6860	0.000	1	125.6860	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(COO)(H){2|C<3>}	O(CC[5]O)	125.1610	0.000	1	125.1610	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)2(COO)(H){4|C<3>}	O(CC[5]O)	124.9553	1.670	3	124.9553	2.789	3	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(COO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[5]O)	125.8380	0.000	1	125.8380	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HO)(COO)(H){2|O<2>,4|C<3>}	O(CC[5]O)	125.8105	0.172	2	125.8105	0.030	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)	125.9310	0.536	2	125.9310	0.287	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]C[6a]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]C[6a]H)(COO)(H){1|H<1>,2|C<4>,4|C<3>}	O(CC[5]O)	127.2230	0.000	1	127.2230	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]CO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]CO)(COO)(H){4|C<3>}	O(CC[5]O)	122.8150	0.000	1	122.8150	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(COO)(H){1|C<3>,2|C<4>}	O(CC[5]O)	126.0130	0.000	1	126.0130	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)2(COO)(H){2|C<3>,2|C<4>}	O(CC[5]O)	124.8850	0.000	1	124.8850	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(COO)(H){2|C<3>}	O(CC[5]O)	125.1900	0.000	1	125.1900	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]C[5a]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]C[5a]H)(COO)(H){6|C<3>}	O(CC[5]O)	126.0990	0.820	3	126.0990	0.672	3	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]HN)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]HN)(COO)(H){4|C<3>}	O(CC[5]O)	125.2380	0.000	1	125.2380	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]CH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	124.4100	0.000	1	124.4100	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(COO)(H){2|C<3>}	O(CC[5]O)	123.9095	0.694	2	123.9095	0.481	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6]H)(C[5]O[5]CH)(COO)(H){1|H<1>,2|C<3>,2|C<4>}	O(CC[5]O)	123.9110	0.000	1	123.9110	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)	125.3305	0.018	2	125.3305	0.000	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]O[5]OO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]O[5]OO)(COO)(H){2|C<3>}	O(CC[5]O)	125.4560	0.000	1	125.4560	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)(H){4|C<3>}	O(CC[5]O)	126.6110	0.000	1	126.6110	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	125.6410	0.000	1	125.6410	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)	125.5420	0.000	1	124.6697	0.985	3	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H){4|H<1>}	O(CC[5]O)	124.2335	0.910	2	124.6697	0.985	3	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)	125.1777	0.377	3	125.1777	0.142	3	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)	126.3230	0.000	1	125.5580	1.170	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)	124.7930	0.000	1	125.5580	1.170	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)(H){1|C<4>,1|O<2>}	O(CC[5]O)	124.7680	0.000	1	124.7680	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)	125.4895	0.322	2	125.4895	0.104	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)	124.9280	0.260	3	125.2338	1.666	18	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	124.8677	1.049	3	125.2338	1.666	18	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	126.2173	1.019	3	125.2338	1.666	18	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){4|H<1>}	O(CC[5]O)	125.1300	1.590	9	125.2338	1.666	18	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H){1|C<4>,1|N<3>,2|H<1>}	O(CC[5]O)	124.7850	0.511	2	124.7850	0.261	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H){1|O<1>,2|C<4>}	O(CC[5]O)	123.8275	1.486	2	123.8275	2.207	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)	125.8140	0.000	1	124.2525	4.877	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H){1|S<4>,2|H<1>}	O(CC[5]O)	122.6910	0.000	1	124.2525	4.877	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(H){1|C<2>,2|C<3>}	O(CC[5]O)	125.7100	0.000	1	125.7100	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H){1|O<1>}	O(CC[5]O)	123.6265	0.069	2	123.6265	0.005	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(H){1|H<1>,1|O<2>}	O(CC[5]O)	127.0720	0.000	1	127.0720	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	124.0500	0.000	1	124.0500	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	O(CC[5]O)	123.9720	0.000	1	123.9720	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]O[5]C)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]O[5]C)(C[5]N[5]CH)(COO)(H){4|C<4>}	O(CC[5]O)	126.5350	0.822	2	126.5350	0.675	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[5]O)	125.9050	0.000	1	125.9050	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]F)(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]F)(C[5]C[6a]N[5]H)(COO)(H){1|N<2>,2|H<1>,4|C<3>}	O(CC[5]O)	126.0510	0.000	1	126.0510	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)	125.6110	0.000	1	125.6110	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)	124.9980	0.000	1	124.9980	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HN)(COO)(H){2|C<3>,4|H<1>}	O(CC[5]O)	125.4663	0.992	4	125.4663	0.985	4	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(COO)(H){3|H<1>,5|C<3>}	O(CC[5]O)	125.2670	0.000	1	125.2670	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(H){2|H<1>,5|C<3>}	O(CC[5]O)	125.1760	0.000	1	125.1760	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(COO)(H){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)	119.4730	0.000	1	121.8795	11.582	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)	124.2860	0.000	1	121.8795	11.582	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]HH)(COO)(H){2|O<1>,3|C<3>}	O(CC[5]O)	123.4990	0.000	1	123.4990	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)	124.8541	0.660	12	124.7400	0.569	13	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)	123.3710	0.000	1	124.7400	0.569	13	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)	125.3790	0.000	1	124.9564	0.500	8	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|Cu<4>,2|H<1>,3|C<3>}	O(CC[5]O)	124.6380	0.000	1	124.9564	0.500	8	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|H<1>,1|S<4>,3|C<3>}	O(CC[5]O)	125.7375	0.070	2	124.9564	0.500	8	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|P<4>,2|C<3>,2|H<1>}	O(CC[5]O)	124.6650	0.000	1	124.9564	0.500	8	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)	124.9590	0.045	2	124.9564	0.500	8	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)	123.5760	0.000	1	124.9564	0.500	8	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HO)(COO)(H){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)	124.9125	0.510	4	124.9125	0.260	4	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(COO)(H){1|C<3>,1|N<2>,3|H<1>}	O(CC[5]O)	126.5950	0.000	1	126.5950	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]N[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]N[5]H)(COO)(H){1|H<1>,1|S<4>,5|C<3>}	O(CC[5]O)	125.0790	0.000	1	125.0790	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(COO)(H){1|H<1>,1|S<4>,5|C<3>}	O(CC[5]O)	124.4350	0.000	1	124.4350	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(COO)(H){1|C<4>,2|C<3>}	O(CC[5]O)	125.6860	0.051	2	125.5710	0.041	3	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(COO)(H){3|C<3>}	O(CC[5]O)	125.3410	0.000	1	125.5710	0.041	3	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	125.2485	0.861	2	125.2512	0.303	4	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	125.2540	0.409	2	125.2512	0.303	4	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(COO)(H){1|N<3>,3|C<3>}	O(CC[5]O)	124.3310	0.000	1	124.3310	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]HH)(COO)(H){4|C<3>}	O(CC[5]O)	124.8100	0.000	1	124.8100	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H){1|C<3>}	O(CC[5]O)	124.6560	0.907	2	126.0620	2.933	4	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H){1|C<4>}	O(CC[5]O)	127.4680	0.263	2	126.0620	2.933	4	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC[5])(O)	C[5](C[5]C[5]HH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC[5])(O)	C[5](C[5]C[5]HH)2(COO)(H){4|H<1>}	O(CC[5]O)	126.2440	0.000	1	126.2440	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)	123.5570	0.000	1	123.5570	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OC[6a])(O)	C[5](C[5]S[5]HH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OC[6a])(O)	C[5](C[5]S[5]HH)2(COO)(H)	O(CC[5]O)	126.8300	0.096	2	126.8300	0.009	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(COO)(H){1|C<4>,2|C<3>}	O(CC[5]O)	123.6350	0.000	1	123.6350	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HO)(COO)(H){2|O<2>,4|C<3>}	O(CC[5]O)	120.4760	4.733	2	120.4760	22.405	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(COO)(H){1|N<3>,3|C<3>}	O(CC[5]O)	124.1350	0.000	1	124.1350	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,6]HH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,6]HH)2(COO)(H){2|C<4>}	O(CC[5]O)	123.6180	0.000	1	123.6180	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	124.1018	0.960	11	124.0473	0.873	12	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H){1|C<4>,1|N<4>,2|H<1>}	O(CC[5]O)	123.4480	0.000	1	124.0473	0.873	12	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(COO)(H){1|S<4>,2|H<1>}	O(CC[5]O)	120.4320	1.137	2	120.4320	1.293	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	122.4040	0.000	1	122.4040	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	123.9030	0.000	1	123.9030	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(COO)(H){4|H<1>}	O(CC[5]O)	123.4450	0.000	1	123.4450	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)	124.0695	1.438	2	124.0695	2.067	2	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)2(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)	124.8450	0.000	1	124.8450	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)	123.9545	0.105	4	123.9022	0.022	5	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H){4|H<1>}	O(CC[5]O)	123.6930	0.000	1	123.9022	0.022	5	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H){1|S<4>,2|H<1>}	O(CC[5]O)	125.3710	0.000	1	125.3710	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(H){1|C<3>,1|O<1>}	O(CC[5]O)	124.2140	0.000	1	124.2140	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H){1|O<1>}	O(CC[5]O)	125.7010	0.000	1	125.7010	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)2(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)	125.3000	0.000	1	125.3000	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(COO)(H){1|O<1>,2|C<3>}	O(CC[5]O)	123.7990	0.000	1	123.7990	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)	124.1648	0.480	9	124.1648	0.231	9	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(COO)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(CC[5]O)	122.8410	0.000	1	122.8410	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]S[5]HH)2(COO)(H)	O(CC[5]O)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]S[5]HH)2(COO)(H)	O(CC[5]O)	123.7160	0.000	1	123.7160	0.000	1	124.7763	1.902	179	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]HH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)	125.2820	0.000	1	125.2820	0.000	1	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	125.6840	0.000	1	125.6840	0.000	1	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)	123.6034	1.065	7	123.6916	1.034	8	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	124.3090	0.000	1	123.6916	1.034	8	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OCa)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OCa)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	115.6010	0.000	1	115.6010	0.000	1	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	122.7680	0.000	1	122.7680	0.000	1	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(COO)(H){4|H<1>}	O(CC[5]O)	124.2370	0.368	2	124.2370	0.135	2	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	122.0742	1.408	9	122.0742	1.982	9	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)	122.7980	0.000	1	122.7980	0.000	1	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OMn)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OMn)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	115.8970	0.123	2	115.8970	0.015	2	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OZn)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OZn)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	117.4030	0.000	1	117.4030	0.000	1	122.1483	8.375	27	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-4:C-3:F-1:	C-3:	C(C[5]C[5]S[5]F)(OC)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(F)	O(CC[5]O)	C(C[5]C[5]S[5]F)(OC)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(F){2|C<3>,4|H<1>}	O(CC[5]O)	121.4360	0.000	1	121.4360	0.000	1	121.4360	0.000	1	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(H)	O(CC[5]O)	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(H){2|C<3>,4|H<1>}	O(CC[5]O)	125.1390	0.047	2	125.1390	0.002	2	125.1390	0.002	2	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]RuH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]RuH)(C[5]O[5]CH)(COO)(H){2|H<1>}	O(CC[5]O)	124.1980	0.000	1	124.1980	0.000	1	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OCo)(O)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OCo)(O)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)	117.1755	0.448	2	118.7703	1.527	8	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OCo)(O)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OCo)(O)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	119.3018	0.861	6	118.7703	1.527	8	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OCu)(O)	C[5](N[5]C[5]CuC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OCu)(O)	C[5](N[5]C[5]CuC)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	116.1810	0.025	2	116.1810	0.001	2	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OCu)(O)	C[5](N[5]C[5]CuC)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OCu)(O)	C[5](N[5]C[5]CuC)(C[5]O[5]CH)(COO)(H){2|H<1>}	O(CC[5]O)	117.7940	0.093	2	117.7940	0.009	2	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OCu)(O)	C[5](N[5]C[5]CuH)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OCu)(O)	C[5](N[5]C[5]CuH)(C[5]C[5]HH)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)	119.4210	0.000	1	118.4980	1.704	2	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OCu)(O)	C[5](N[5]C[5]CuH)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OCu)(O)	C[5](N[5]C[5]CuH)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	117.5750	0.000	1	118.4980	1.704	2	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OCu)(O)	C[5](N[5]C[5]CuH)(C[5]O[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OCu)(O)	C[5](N[5]C[5]CuH)(C[5]O[5]HH)(COO)(H){2|H<1>}	O(CC[5]O)	117.9610	0.000	1	117.9610	0.000	1	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OIr)(O)	C[5](N[5]C[5]IrC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OIr)(O)	C[5](N[5]C[5]IrC)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	119.6650	0.000	1	119.6650	0.000	1	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OIr)(O)	C[5](N[5]C[5]IrH)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OIr)(O)	C[5](N[5]C[5]IrH)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	119.8625	0.538	2	119.8625	0.290	2	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(ONi)(O)	C[5](N[5]C[5,5]NiC)(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(ONi)(O)	C[5](N[5]C[5,5]NiC)(C[5]C[5,5]HH)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)	118.3345	0.500	2	118.3345	0.250	2	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(ONi)(O)	C[5](N[5]C[5]NiC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(ONi)(O)	C[5](N[5]C[5]NiC)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	117.1375	1.002	2	117.1375	1.004	2	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(ONi)(O)	C[5](N[5]C[5]NiH)(C[5]S[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(ONi)(O)	C[5](N[5]C[5]NiH)(C[5]S[5]HH)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)	118.2010	0.000	1	118.2010	0.000	1	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OPd)(O)	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OPd)(O)	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	119.7560	1.304	7	119.7560	1.700	7	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(ORh)(O)	C[5](N[5]C[5]RhC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(ORh)(O)	C[5](N[5]C[5]RhC)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	119.2240	0.000	1	119.2240	0.000	1	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(ORh)(O)	C[5](N[5]C[5]RhH)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(ORh)(O)	C[5](N[5]C[5]RhH)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	118.2210	0.000	1	118.2210	0.000	1	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(OZn)(O)	C[5](N[5]C[5]ZnC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)	C(C[5]C[5]N[5]H)(OZn)(O)	C[5](N[5]C[5]ZnC)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)	118.4105	0.046	2	118.4105	0.002	2	118.8103	2.543	35	124.2144	5.502	401	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[6a]C[5]H)(COO)(CN)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[6a]C[5]H)(COO)(CN){7|C<3>}	O(CC[5]O)	123.8925	0.245	2	123.8925	0.060	2	124.2340	0.166	5	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[6a]H)(COO)(CN)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[6a]H)(COO)(CN){1|H<1>,1|N<2>,2|C<4>,5|C<3>}	O(CC[5]O)	124.3000	0.000	1	124.3000	0.000	1	124.2340	0.166	5	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(COO)(CN)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(COO)(CN){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	O(CC[5]O)	124.8380	0.000	1	124.8380	0.000	1	124.2340	0.166	5	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(COO)(CN)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(COO)(CN){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	O(CC[5]O)	124.2470	0.000	1	124.2470	0.000	1	124.2340	0.166	5	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)(OH){1|C<4>,1|N<3>,1|S<4>,4|H<1>}	O(CC[5]O)	121.1940	0.000	1	121.1940	0.000	1	123.6987	4.917	3	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(COO)(OH){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(CC[5]O)	124.4910	0.000	1	124.4910	0.000	1	123.6987	4.917	3	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]HH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]HH)(COO)(OH){1|C<3>,1|C<4>,1|O<2>}	O(CC[5]O)	125.4110	0.000	1	125.4110	0.000	1	123.6987	4.917	3	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)(OH){1|H<1>,2|C<3>,4|C<4>}	O(CC[5]O)	124.8810	0.000	1	124.8810	0.000	1	124.6465	1.946	6	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)(OH){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[5]O)	125.4060	0.188	3	125.4060	0.035	3	124.6465	1.946	6	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(COO)(OH){1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)	123.3900	2.172	2	123.3900	4.719	2	124.6465	1.946	6	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]C[6a]H)(C[5]C[5]HH)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]C[6a]H)(C[5]C[5]HH)(COO)(CN){1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)	124.7250	0.000	1	124.7250	0.000	1	123.2365	1.378	12	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(CN){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]O)	123.9530	0.000	1	123.9530	0.000	1	123.2365	1.378	12	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(COO)(CN){1|S<4>,2|H<1>,4|C<3>}	O(CC[5]O)	121.1360	0.000	1	121.1360	0.000	1	123.2365	1.378	12	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(COO)(CN){2|H<1>,3|C<3>}	O(CC[5]O)	122.9115	0.391	2	122.9115	0.153	2	123.2365	1.378	12	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(CN){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)	123.2390	1.787	3	123.2390	3.193	3	123.2365	1.378	12	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(CN){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)	123.3240	0.898	2	123.3240	0.806	2	123.2365	1.378	12	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(CN)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(CN){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)	123.4180	0.611	2	123.4180	0.373	2	123.2365	1.378	12	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-2:	C-3:	C(C[5]C[5]2N)(OH)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(COO)(NC)	O(CC[5]O)	C(C[5]C[5]2N)(OH)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(COO)(NC){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	122.9020	0.000	1	122.9020	0.000	1	122.9020	0.000	1	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(COO)(OH){1|H<1>,3|C<4>}	O(CC[5]O)	124.9510	0.000	1	124.9510	0.000	1	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)(OH){4|H<1>}	O(CC[5]O)	122.8900	0.000	1	122.8900	0.000	1	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(OH){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	122.9880	0.137	2	122.9880	0.019	2	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(COO)(OH){4|H<1>}	O(CC[5]O)	121.9350	0.000	1	121.9350	0.000	1	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)2(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)2(COO)(OH){4|H<1>}	O(CC[5]O)	124.1335	0.442	2	124.1335	0.195	2	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CO)(C[5]O[5]HH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CO)(C[5]O[5]HH)(COO)(OH){1|O<1>}	O(CC[5]O)	123.6383	0.374	3	123.6383	0.140	3	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(OH){1|O<1>}	O(CC[5]O)	123.4900	0.048	2	123.4900	0.002	2	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(OH){1|N<2>,1|O<2>,2|C<3>}	O(CC[5]O)	121.9920	0.000	1	121.9920	0.000	1	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(OSi)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(OSi){1|C<3>,1|N<2>,1|S<2>}	O(CC[5]O)	122.8520	0.000	1	122.8520	0.000	1	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(OC)	O(CC[5]O)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(OC){1|O<1>,3|C<3>}	O(CC[5]O)	122.1910	0.000	2	122.1910	0.000	2	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OC[6a])(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(COO)(OC)	O(CC[5]O)	C(C[5]C[5]2O)(OC[6a])(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(COO)(OC){1|C<4>,1|H<1>}	O(CC[5]O)	126.2040	0.000	1	126.2040	0.000	1	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(OH){1|O<1>}	O(CC[5]O)	122.1240	0.045	2	122.1240	0.002	2	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(OH)(O)	C[5](C[5]C[5]HH)2(COO)(OH)	O(CC[5]O)	C(C[5]C[5]2O)(OH)(O)	C[5](C[5]C[5]HH)2(COO)(OH){4|H<1>}	O(CC[5]O)	121.7923	1.492	3	121.7923	2.226	3	123.0440	1.555	22	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:S-2:	C-3:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(SC)	O(CC[5]O)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(SC){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	124.6530	0.000	1	124.9720	0.204	2	124.9720	0.204	2	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:S-2:	C-3:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(SC)	O(CC[5]O)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(SC){1|C<3>,1|H<1>,1|S<4>}	O(CC[5]O)	125.2910	0.000	1	124.9720	0.204	2	124.9720	0.204	2	123.5058	1.781	51	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:N-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(NC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	O(CC[5]N)	C(C[5]C[5]2N)(NC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	O(CC[5]N)	120.6360	0.000	1	120.6360	0.000	1	120.6360	0.000	1	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5,6]O[3]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5,6]O[3]H)(C[5]C[5,6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	125.3552	0.994	4	125.3552	0.987	4	125.4775	0.832	10	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	125.5945	0.261	2	125.5945	0.068	2	125.4775	0.832	10	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	124.9425	1.061	2	124.9425	1.127	2	125.4775	0.832	10	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3]2O[5])(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3]2O[5])(C[5]C[5]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)	126.1400	1.338	2	126.1400	1.790	2	125.4775	0.832	10	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[4,5]C[5]C)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[4,5]C[5]C)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH)(COO)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[5]O)	123.4885	1.409	2	123.4885	1.986	2	123.4885	1.986	2	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,6]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,6]HH)(COO)2{1|C<3>,3|H<1>,4|C<4>}	O(CC[5]O)	125.9440	2.111	2	125.9440	4.458	2	125.9440	4.458	2	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5,6]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5,6]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(COO)2{1|C<3>,3|H<1>,4|C<4>}	O(CC[5]O)	123.8020	0.470	2	123.8020	0.220	2	123.8020	0.220	2	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[4,5,5]C[5]H)(C[5]C[4,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[4,5,5]C[5]H)(C[5]C[4,5]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[5]O)	125.0875	0.936	2	125.0875	0.875	2	124.2682	2.132	34	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)2{1|C<2>,1|C<3>,2|C<4>,3|H<1>}	O(CC[5]O)	125.7360	0.109	2	125.7360	0.012	2	124.2682	2.132	34	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|S<4>,3|C<3>}	O(CC[5]O)	125.1840	1.641	3	125.4407	0.989	7	124.2682	2.132	34	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)	125.6333	0.260	4	125.4407	0.989	7	124.2682	2.132	34	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	125.1485	0.982	2	125.1485	0.965	2	124.2682	2.132	34	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	124.1066	1.169	10	124.1066	1.366	10	124.2682	2.132	34	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	122.7335	0.542	2	122.7335	0.294	2	124.2682	2.132	34	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	O(CC[5]O)	123.6021	0.767	8	123.6021	0.589	8	124.2682	2.132	34	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OH)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OH)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|S<4>,3|C<3>}	O(CC[5]O)	119.7400	0.000	1	119.7400	0.000	1	124.2682	2.132	34	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5,5]C[5]N)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(COO)(NCH)	O(CC[5]O)	C(C[5]C[5,5]C[5]N)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(COO)(NCH){1|C<4>,1|N<2>,2|H<1>,5|C<3>}	O(CC[5]O)	125.3260	0.000	1	125.3260	0.000	1	125.3260	0.000	1	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[6a]-3:C-3:	C-3:	C(C[5]C[5,5]C[6a]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]HH)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[6a]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]HH)(C[6a]C[6a]2)(COO){3|C<3>,3|C<4>,5|H<1>}	O(CC[5]O)	125.6950	0.000	1	125.6950	0.000	1	125.6950	0.000	1	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:C-3:	C-3:	C(C[5]C[5,6]2C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]2H)(COO)2	O(CC[5]O)	C(C[5]C[5,6]2C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]2H)(COO)2{2|C<3>,3|C<4>,4|H<1>}	O(CC[5]O)	123.9417	1.959	4	123.9417	3.836	4	123.9417	3.836	4	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(COO)2{1|N<3>,2|C<4>,3|H<1>}	O(CC[5]O)	126.3252	0.380	4	126.3252	0.144	4	125.4794	1.037	26	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)2{1|C<3>,1|C<4>,5|H<1>}	O(CC[5]O)	124.9810	0.570	2	124.6532	1.276	4	125.4794	1.037	26	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)2{1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)	124.3255	1.753	2	124.6532	1.276	4	125.4794	1.037	26	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[5,6]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[5,6]H)(C[5]C[5,6]HH)(COO)2{1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)	126.7330	0.122	2	126.7330	0.015	2	125.4794	1.037	26	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]HH)(COO)2{1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)	125.4250	0.823	12	125.4250	0.678	12	125.4794	1.037	26	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]HH)(COO)2{1|H<1>,1|S<4>,3|C<3>}	O(CC[5]O)	126.0235	0.151	2	126.0235	0.023	2	125.4794	1.037	26	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(COO)2{1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)	123.9685	0.491	2	123.9685	0.242	2	125.4794	1.037	26	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:S-3:C-3:	C-3:	C(C[5]C[5,6]C[5]S)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]CH)(SC[6a]O)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5]S)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]CH)(SC[6a]O)(COO){1|H<1>,4|C<3>}	O(CC[5]O)	120.9510	0.000	1	120.9510	0.000	1	120.9510	0.000	1	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO)2{1|C<4>,1|H<1>,1|N<3>}	O(CC[5]O)	125.6290	0.311	2	125.6290	0.097	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[5]O)	125.7675	0.647	2	125.7675	0.419	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]HH)2(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	125.4980	0.088	2	125.4980	0.008	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(COO)2{1|H<1>,1|O<2>,2|C<3>}	O(CC[5]O)	125.0240	0.325	2	125.0240	0.106	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]CH)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]CH)(C[5]C[5,5]HH)(COO)2{1|H<1>,1|N<3>,2|C<4>}	O(CC[5]O)	124.0553	1.477	4	124.0553	2.182	4	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]C[6]H)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]C[6]H)(C[5]C[5,5]HH)(COO)2{1|N<3>,2|H<1>,4|C<4>}	O(CC[5]O)	123.9033	1.227	3	123.9033	1.507	3	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)2{1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)	125.6930	0.430	2	125.6930	0.185	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]CH)(C[5]C[4,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]CH)(C[5]C[4,5]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)	125.5330	0.478	2	125.5330	0.228	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]C[6a]H)(C[5]C[4,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]C[6a]H)(C[5]C[4,5]HH)(COO)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[5]O)	125.6075	0.245	2	125.6075	0.060	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	126.0615	0.036	2	126.0615	0.001	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)	125.2985	0.869	2	125.2985	0.755	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(COO)2{1|C<4>,2|C<3>}	O(CC[5]O)	122.5365	2.965	2	122.5365	8.791	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	124.3940	0.850	2	124.6522	0.994	6	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2{1|C<4>,1|N<3>,2|H<1>}	O(CC[5]O)	124.7812	1.161	4	124.6522	0.994	6	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(COO)2{1|C<2>,2|C<3>}	O(CC[5]O)	123.5355	1.182	2	123.2440	2.441	4	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	122.9525	2.364	2	123.2440	2.441	4	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|O<2>,4|C<3>}	O(CC[5]O)	125.1000	0.421	2	125.1128	1.931	10	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)	125.1160	1.568	8	125.1128	1.931	10	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	125.7695	0.220	4	125.7695	0.049	4	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)2(COO)2{1|Ru<8>,2|C<4>}	O(CC[5]O)	123.9435	0.104	2	123.9435	0.011	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]C[6a]C)(C[5]C[5,5a]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]C[6a]C)(C[5]C[5,5a]HH)(COO)2{1|N<3>,3|C<3>}	O(CC[5]O)	123.2960	0.132	2	123.2960	0.017	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]HH)2(COO)2{2|C<3>}	O(CC[5]O)	125.8055	0.244	2	125.8055	0.060	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2{1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)	125.5160	0.532	2	125.0981	0.437	10	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)	124.9936	0.678	8	125.0981	0.437	10	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]HH)(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)	125.7117	0.972	4	125.4471	0.954	8	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]HH)(COO)2{5|C<3>}	O(CC[5]O)	125.1825	1.047	4	125.4471	0.954	8	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	125.3105	0.832	6	124.9739	1.796	22	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	125.6508	1.312	8	124.9739	1.796	22	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	124.7952	1.243	4	124.9739	1.796	22	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2{2|C<3>}	O(CC[5]O)	123.2938	0.778	4	124.9739	1.796	22	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)2{4|C<3>}	O(CC[5]O)	124.1935	0.361	2	124.1935	0.131	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(COO)2{2|C<3>}	O(CC[5]O)	125.0067	2.043	4	125.0067	4.173	4	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(CC[6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(CC[6a]O)(COO){2|C<3>}	O(CC[5]O)	126.6990	0.286	2	126.6990	0.082	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2{1|C<3>,1|N<2>}	O(CC[5]O)	125.1390	0.423	2	125.2986	0.600	58	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2{2|C<3>}	O(CC[5]O)	125.3043	0.786	56	125.2986	0.600	58	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(COO){1|H<1>,3|C<4>}	O(CC[5]O)	127.3030	0.000	1	127.3030	0.000	1	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>}	O(CC[5]O)	125.9510	0.455	2	125.0592	0.925	8	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2{1|C<4>,1|N<3>,2|H<1>}	O(CC[5]O)	124.4690	1.019	4	125.0592	0.925	8	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2{2|C<4>}	O(CC[5]O)	125.3480	0.054	2	125.0592	0.925	8	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(COO)2{1|O<2>,3|H<1>}	O(CC[5]O)	125.8720	0.031	2	125.8720	0.001	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)	124.5075	0.446	2	124.5075	0.199	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)2{1|C<4>,1|H<1>}	O(CC[5]O)	123.4855	1.364	2	123.4855	1.861	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(CC[6a]C)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(CC[6a]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	125.0780	0.000	1	125.0780	0.000	1	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(COO){2|H<1>}	O(CC[5]O)	124.8720	0.000	1	124.8720	0.000	1	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)	126.2095	0.483	2	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	125.1379	1.049	8	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	126.1070	1.038	2	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,1|C<4>}	O(CC[5]O)	125.4610	0.911	2	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,1|N<4>,2|H<1>}	O(CC[5]O)	123.0135	0.186	4	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,2|C<4>}	O(CC[5]O)	126.5205	0.293	2	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|H<1>,1|N<3>,2|C<3>}	O(CC[5]O)	125.0420	0.034	2	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)	125.3087	0.518	10	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{2|C<3>,2|H<1>}	O(CC[5]O)	126.3735	0.735	4	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{2|C<3>}	O(CC[5]O)	125.1921	1.161	28	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{2|C<4>,2|H<1>}	O(CC[5]O)	125.8485	0.196	2	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{2|C<4>}	O(CC[5]O)	126.0995	0.529	8	125.3553	1.235	74	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(COO)2{2|H<1>,3|C<4>}	O(CC[5]O)	126.0985	0.309	2	126.0985	0.095	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)	124.9770	0.000	1	124.8900	0.015	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O(CC[5]O)	124.8030	0.000	1	124.8900	0.015	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(CC[5]O)	125.7815	0.514	2	124.9179	0.964	8	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)	125.5825	0.394	2	124.9179	0.964	8	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)	124.1538	0.735	4	124.9179	0.964	8	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)2{1|C<4>,1|H<1>,5|C<3>}	O(CC[5]O)	124.4105	1.240	2	124.0377	0.945	6	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)2{2|H<1>,5|C<3>}	O(CC[5]O)	123.8512	0.961	4	124.0377	0.945	6	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(COO)2{3|C<3>,3|H<1>}	O(CC[5]O)	124.7090	1.324	2	124.7090	1.752	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCH)(COO){1|H<1>,1|S<4>,3|C<3>}	O(CC[5]O)	124.1500	0.000	1	124.1500	0.000	1	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)	124.5415	1.753	4	124.7447	1.987	6	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|S<4>,3|C<3>}	O(CC[5]O)	125.1510	0.470	2	124.7447	1.987	6	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]SiH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]SiH)(COO)2{2|H<1>,3|C<3>}	O(CC[5]O)	124.1680	0.672	4	124.1680	0.451	4	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)	124.9158	1.245	10	124.9158	1.549	10	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	125.1370	3.397	2	125.5250	1.877	8	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)	125.6543	0.489	6	125.5250	1.877	8	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)(COO)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[5]O)	124.7080	0.158	2	124.7080	0.025	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5,5a]C[6a]H)(C[5]N[5,5a]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5,5a]C[6a]H)(C[5]N[5,5a]HH)(COO)2{4|C<3>}	O(CC[5]O)	124.3930	0.256	2	124.3930	0.066	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)	125.1225	0.446	2	125.1225	0.199	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)2{1|C<3>,3|H<1>}	O(CC[5]O)	124.4395	2.034	2	124.4395	4.139	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2{2|C<4>}	O(CC[5]O)	124.2355	0.122	2	124.2355	0.015	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]HH)2(COO)2{2|H<1>}	O(CC[5]O)	124.0750	0.561	2	124.0750	0.315	2	125.0820	1.286	315	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO){2|H<1>,4|C<3>}	O(CC[5]O)	122.1617	0.366	4	122.1617	0.134	4	123.8047	2.588	18	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)(NCH)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)(NCH){2|C<3>}	O(CC[5]O)	124.4280	0.891	2	124.4280	0.794	2	123.8047	2.588	18	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH){2|H<1>}	O(CC[5]O)	122.3840	0.000	1	122.3840	0.000	1	123.8047	2.588	18	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH){1|O<2>,3|H<1>}	O(CC[5]O)	125.1095	0.443	2	125.2764	0.797	7	123.8047	2.588	18	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH){2|H<1>,2|N<2>}	O(CC[5]O)	124.8650	0.000	1	125.2764	0.797	7	123.8047	2.588	18	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH){2|H<1>,2|O<2>}	O(CC[5]O)	125.9543	0.813	3	125.2764	0.797	7	123.8047	2.588	18	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH){4|H<1>}	O(CC[5]O)	123.9880	0.000	1	125.2764	0.797	7	123.8047	2.588	18	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH){2|H<1>,5|C<3>}	O(CC[5]O)	123.3855	0.149	2	123.3855	0.022	2	123.8047	2.588	18	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)	120.8330	0.000	1	120.8330	0.000	1	123.8047	2.588	18	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(NOO)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(NOO){2|C<3>,2|H<1>}	O(CC[5]O)	124.0580	0.000	1	124.0580	0.000	1	123.8047	2.588	18	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)2(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)2(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	125.0380	0.014	2	125.0380	0.000	2	124.8420	0.526	4	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(C[6a]C[6a]2)(COO){1|O<1>,2|H<1>,6|C<3>}	O(CC[5]O)	123.8020	0.000	1	123.8020	0.000	1	124.8420	0.526	4	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[3,5]HH)(C[6a]C[6a]2)(COO)	O(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[3,5]HH)(C[6a]C[6a]2)(COO){2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)	125.4900	0.000	1	125.4900	0.000	1	124.8420	0.526	4	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]H)(COO){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O(CC[5]O)	123.4220	0.000	1	123.4220	0.000	1	123.4220	0.000	1	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:S-3:C-3:	C-3:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]O)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)	123.6900	0.197	2	123.6900	0.039	2	123.6900	0.039	2	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2C[6])(OC)(O)	C[5](C[5]C[5,6a]HH)(C[6]C[6,6a]2H)(C[5]C[5,6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]2C[6])(OC)(O)	C[5](C[5]C[5,6a]HH)(C[6]C[6,6a]2H)(C[5]C[5,6a]O)(COO){6|C<3>}	O(CC[5]O)	123.2220	0.000	1	123.2220	0.000	1	123.2220	0.000	1	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCH)(COO){1|C<3>,3|H<1>}	O(CC[5]O)	124.0610	0.000	1	124.0610	0.000	1	124.0610	0.000	1	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:	C[5]-4:O-2:O-1:	C[6]-4:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2C[6])(OC)(O)	C[5](C[6]C[5a,6]C[6]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]2C[6])(OC)(O)	C[5](C[6]C[5a,6]C[6]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)	124.1650	0.000	1	124.1650	0.000	1	124.1650	0.000	1	124.9371	1.607	427	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]HH)(CHHN)(COO)	O(CC[5]O)	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]HH)(CHHN)(COO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5]O)	122.0230	0.000	1	122.0230	0.000	1	122.0230	0.000	1	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[5]HO)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[5]HO)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	126.4660	0.000	1	126.4660	0.000	1	124.9706	1.681	16	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	126.8670	0.000	1	126.8670	0.000	1	124.9706	1.681	16	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	125.4814	0.342	5	125.4814	0.117	5	124.9706	1.681	16	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHN)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHN)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	121.5270	0.000	1	121.5270	0.000	1	124.9706	1.681	16	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CN[5a]HH)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CN[5a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	124.7500	0.000	1	124.7500	0.000	1	124.9706	1.681	16	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HH)(CH3)(COO){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	O(CC[5]O)	125.3090	0.000	1	125.3090	0.000	1	124.9706	1.681	16	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(COO){1|C<3>,1|O<2>,4|H<1>}	O(CC[5]O)	125.4850	0.000	1	125.4850	0.000	1	124.9706	1.681	16	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)	125.8980	0.000	1	125.8980	0.000	1	124.9706	1.681	16	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(OH)(O)	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]C)(OH)(O)	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CH3)(COO){3|H<1>,4|C<4>}	O(CC[5]O)	123.9553	0.338	4	123.9553	0.115	4	124.9706	1.681	16	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5,5]C[5]2)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]HH)(C[5]C[5]2O)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]2)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]HH)(C[5]C[5]2O)(COO){2|C<4>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)	123.4185	0.517	2	123.4185	0.267	2	124.1010	1.531	3	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5,5]C[5]2)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,6a]C[5]O)(C[5]C[5,5]HH)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5]2)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,6a]C[5]O)(C[5]C[5,5]HH)(COO){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)	125.4660	0.000	1	125.4660	0.000	1	124.1010	1.531	3	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]HH)(CH3)(COO){1|H<1>,1|N<3>,1|S<4>,3|C<3>}	O(CC[5]O)	123.0000	0.000	1	123.0000	0.000	1	123.0000	0.000	1	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	126.9790	0.263	2	126.9790	0.069	2	126.9790	0.069	2	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CH3)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	124.6560	0.000	1	124.6560	0.000	1	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO){2|C<3>}	O(CC[5]O)	121.5940	0.000	1	121.5940	0.000	1	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO){1|C<3>,3|H<1>}	O(CC[5]O)	125.6850	0.000	1	125.6850	0.000	1	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	124.1900	0.000	1	124.1900	0.000	1	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	O(CC[5]O)	123.1800	0.000	1	123.1800	0.000	1	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO){4|H<1>}	O(CC[5]O)	125.5830	0.000	1	125.5830	0.000	1	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO){4|H<1>}	O(CC[5]O)	125.3953	0.502	3	125.3953	0.252	3	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO){1|O<1>}	O(CC[5]O)	125.7060	0.000	1	125.7060	0.000	1	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHI)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHI)(COO){1|S<4>,2|H<1>}	O(CC[5]O)	124.1140	0.000	1	124.1140	0.000	1	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|H<1>,4|C<3>}	O(CC[5]O)	123.1230	0.819	2	123.1230	0.670	2	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(COO){1|H<1>,4|C<3>}	O(CC[5]O)	122.4640	0.000	1	122.4640	0.000	1	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CH3)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)	124.1370	0.000	1	124.1370	0.000	1	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5,5]HH)2(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5,5]HH)2(CH3)(COO){2|C<4>,2|H<1>}	O(CC[5]O)	124.8965	0.217	2	124.8965	0.047	2	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO){1|C<3>,3|H<1>}	O(CC[5]O)	124.2593	0.900	11	124.2593	0.810	11	124.2995	1.264	28	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:N-4:C-3:	C-3:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(NH3)(COO)	O(CC[5]O)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(NH3)(COO){1|C<3>,3|H<1>}	O(CC[5]O)	124.3565	0.518	2	124.3565	0.269	2	124.3565	0.269	2	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:P-4:C-3:	C-3:	C(C[5]C[5]2P)(OC)(O)	C[5](C[5]C[5]HH)2(PC[6a]3)(COO)	O(CC[5]O)	C(C[5]C[5]2P)(OC)(O)	C[5](C[5]C[5]HH)2(PC[6a]3)(COO){4|H<1>}	O(CC[5]O)	123.9430	0.000	1	123.9430	0.000	1	123.9430	0.000	1	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO){1|C<4>,3|H<1>}	O(CC[5]O)	125.1440	0.168	2	125.1440	0.028	2	123.3564	2.713	5	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	O(CC[5]O)	122.1647	0.292	3	122.1647	0.085	3	123.3564	2.713	5	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OCo)(O)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHHO)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OCo)(O)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHHO)(COO){4|H<1>}	O(CC[5]O)	119.1890	0.000	1	119.1890	0.000	1	118.1822	1.208	4	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OCo)(O)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHOO)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OCo)(O)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHOO)(COO){4|H<1>}	O(CC[5]O)	119.0730	0.000	1	119.0730	0.000	1	118.1822	1.208	4	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(OPd)(O)	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CC[6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]N[5]C)(OPd)(O)	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	O(CC[5]O)	117.2335	0.129	2	117.2335	0.017	2	118.1822	1.208	4	124.0217	4.116	63	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	2:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	O[5]-2:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](O[5]C[5,6,6])(C[5]N[5,6]O)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](O[5]C[5,6,6])(C[5]N[5,6]O)(CC[6a]O)(H){1|N<3>,2|C<4>}	O(CC[6a]C[5])	120.7930	0.000	1	120.7930	0.000	1	120.7930	0.000	1	120.7930	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5]-3:O[5]-2:C-3:H-1:	C-3:	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C)(O[5]C[5,5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C)(O[5]C[5,5])(CC[6a]O)(H){1|H<1>,1|N<3>,2|C<3>}	O(CC[6a]C[5])	117.7830	0.776	2	117.7830	0.603	2	117.7830	0.603	2	117.4310	0.673	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-3:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CNO)(H){1|O<1>,3|C<3>}	O(CC[5]N)	116.7270	0.000	1	116.7270	0.000	1	116.7270	0.000	1	117.4310	0.673	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:2:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-3:O[5]-2:C-3:O-2:	C-3:	C(C[5]C[5]O[5]O)(NCH)(O)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CNO)(OH)	O(CC[5]N)	C(C[5]C[5]O[5]O)(NCH)(O)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CNO)(OH){2|C<3>}	O(CC[5]N)	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:2:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-3:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CC[6a]O)2	O(CC[6a]C[5])	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CC[6a]O)2{2|H<1>,3|C<3>}	O(CC[6a]C[5])	118.7163	0.717	4	118.7163	0.514	4	118.7163	0.514	4	118.9960	0.855	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:2:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:O[5]-2:C[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(O[5]C[5,5])(C[5]N[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(O[5]C[5,5])(C[5]N[5]H)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	120.6940	0.000	1	120.6940	0.000	1	120.6940	0.000	1	118.9960	0.855	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:2:3:3:	3:	C[5]-4:N-3:O-1:	S[5]-3:S[5]-2:C-3:C-3:	C-3:	C(C[5]S[5]2C)(NC[6a]C)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO)	O(CC[5]N)	C(C[5]S[5]2C)(NC[6a]C)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO){4|H<1>}	O(CC[5]N)	119.2155	0.332	2	119.2155	0.110	2	118.8030	0.565	3	118.9960	0.855	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:2:3:3:	3:	C[5]-4:N-3:O-1:	S[5]-3:S[5]-2:C-3:C-3:	C-3:	C(C[5]S[5]2C)(NC[6a]H)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO)	O(CC[5]N)	C(C[5]S[5]2C)(NC[6a]H)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO){4|H<1>}	O(CC[5]N)	117.9780	0.000	1	117.9780	0.000	1	118.8030	0.565	3	118.9960	0.855	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:2:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:O[5]-2:C-3:C-4:	C-3:	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	C[5](C[5]C[5]Si)(O[5]C[5])(CN[5]O)(CH3)	O(CC[5]N[5])	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	C[5](C[5]C[5]Si)(O[5]C[5])(CN[5]O)(CH3){3|H<1>}	O(CC[5]N[5])	118.7120	0.000	1	118.7120	0.000	1	118.7120	0.000	1	118.7120	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:2:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CC[6a]O){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	O(CC[6a]C[5])	119.0170	0.000	1	119.0170	0.000	1	119.0170	0.000	1	118.5295	0.475	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:2:3:	3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[5]-3:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CC[6a]O){2|H<1>,2|O<2>,3|C<3>}	O(CC[6a]C[5])	118.0420	0.000	1	118.0420	0.000	1	118.0420	0.000	1	118.5295	0.475	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-3:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5])(C[5]C[5]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5])(C[5]C[5]C)(CC[6a]O)(H){4|C<3>}	O(CC[6a]C[5])	124.1170	0.000	1	124.1170	0.000	1	124.1170	0.000	1	120.1790	9.246	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CC[6a]O)(H){2|H<1>,3|C<3>}	O(CC[6a]C[5])	116.8070	0.000	1	116.8070	0.000	1	116.8070	0.000	1	120.1790	9.246	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:N[5,6a]-3:C-3:H-1:	C-3:	C(C[5]C[5,6a]N[5,6a]H)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(CNO)(H)	O(CC[5]N)	C(C[5]C[5,6a]N[5,6a]H)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(CNO)(H){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]N)	120.4870	0.000	1	120.4870	0.000	1	120.4870	0.000	1	120.1790	9.246	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:1:	3:	C[5]-4:N[6]-3:O-1:	N[5]-3:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]H)(CN[6]O)(H)	O(CC[5]N[6])	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]H)(CN[6]O)(H){1|N<3>,2|C<3>,2|H<1>}	O(CC[5]N[6])	119.3050	0.000	1	119.3050	0.000	1	119.3050	0.000	1	120.1790	9.246	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:2:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(OH)	O(CC[6a]C[5])	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(OH){1|H<1>,1|O<1>,2|C<3>}	O(CC[6a]C[5])	117.7780	0.000	1	117.7780	0.000	1	117.4535	0.211	2	119.0181	1.298	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:2:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH)	O(CC[6a]C[5])	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH){1|O<1>,3|C<3>}	O(CC[6a]C[5])	117.1290	0.000	1	117.1290	0.000	1	117.4535	0.211	2	119.0181	1.298	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:2:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]2O)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a,6a]C[5a,6a])2(CNO)(OO)	O(CC[5]N)	C(C[5]C[5,6a]2O)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a,6a]C[5a,6a])2(CNO)(OO){6|C<3>}	O(CC[5]N)	119.5080	0.000	1	119.5080	0.000	1	119.5080	0.000	1	119.0181	1.298	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:2:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:N[5]-3:C-3:C-2:	C-3:	C(C[5]C[5,6a]N[5]C)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CNO)(CC)	O(CC[5]N)	C(C[5]C[5,6a]N[5]C)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CNO)(CC){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]N)	119.3780	0.000	1	119.3780	0.000	1	119.3780	0.000	1	119.0181	1.298	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:2:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]N[5]O)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH)	O(CC[5]N)	C(C[5]C[5,6a]N[5]O)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH){1|H<1>,1|N<2>,2|C<3>}	O(CC[5]N)	119.8600	0.481	2	119.8600	0.231	2	119.8600	0.231	2	119.0181	1.298	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-3:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(CNO)(CN)	O(CC[5]N)	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(CNO)(CN){2|C<3>}	O(CC[5]N)	120.2600	0.000	1	120.2600	0.000	1	120.2600	0.000	1	119.0181	1.298	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-3:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(NCO)(O)	C[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CNO)(OH)	O(CC[5]N)	C(C[5]C[5]2O)(NCO)(O)	C[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CNO)(OH){1|H<1>,2|C<4>}	O(CC[5]N)	118.3720	0.000	1	118.3720	0.000	1	118.3720	0.000	1	119.0181	1.298	8	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:O-1:	C[5,6a]-3:C[5]-3:N-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]N)(CCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCO)	O(CC[5]C)	C(C[5]C[5,6a]C[5]N)(CCH)(O)	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>}	O(CC[5]C)	120.0230	0.000	1	120.0230	0.000	1	120.0230	0.000	1	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]C)(CC[6a]O){4|C<3>,4|H<1>}	O(CC[6a]C[5])	119.9280	0.000	1	119.9280	0.000	1	119.9280	0.000	1	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]N[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]N[5]H)(CC[6a]O){2|H<1>,3|C<3>}	O(CC[6a]C[5])	119.6700	0.000	1	119.6700	0.000	1	119.6700	0.000	1	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5]-3:N[4]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]N[4])(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[4]C[4]2)(CNO)	O(CC[5]N)	C(C[5]C[5,6a]C[5]N[4])(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[4]C[4]2)(CNO){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O(CC[5]N)	119.5320	0.000	1	119.5320	0.000	1	119.5320	0.000	1	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]N[5])(NC[6]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(N[5]C[5]C)(CNO)	O(CC[5]N)	C(C[5]C[5,6a]C[5]N[5])(NC[6]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(N[5]C[5]C)(CNO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5]N)	119.9550	0.000	1	119.9550	0.000	1	119.9550	0.000	1	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5a]N[5])(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]C[5]H)(CNO)	O(CC[5]N)	C(C[5]C[5,6a]C[5a]N[5])(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]C[5]H)(CNO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]N)	118.8970	0.000	1	118.8970	0.000	1	118.8970	0.000	1	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(NCO)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CNO)	O(CC[5]N)	C(C[5]C[5,6a]C[6a]C[5])(NCO)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CNO){4|C<3>,4|H<1>}	O(CC[5]N)	121.9410	0.000	1	121.9410	0.000	1	121.9410	0.000	1	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(NCH)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(CCH)(CNO)	O(CC[5]N)	C(C[5]C[5]2C)(NCH)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(CCH)(CNO){2|C<3>}	O(CC[5]N)	121.2940	0.000	1	121.2940	0.000	1	121.2940	0.000	1	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO){2|C<3>,5|H<1>}	O(CC[5]N)	120.0420	0.000	1	120.0420	0.000	1	120.2985	0.132	2	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(NC[6]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]N[5])(NC[6]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO){1|Cl<1>,2|C<3>,4|H<1>}	O(CC[5]N)	120.5550	0.000	1	120.5550	0.000	1	120.2985	0.132	2	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CN[5]O)	O(CC[5]N[5])	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CN[5]O){4|C<3>,4|H<1>}	O(CC[5]N[5])	120.6292	0.726	4	120.6292	0.527	4	120.6292	0.527	4	120.3110	0.701	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C-3:	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5]O)(CH3)	O(CC[5]N[5])	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5]O)(CH3){2|C<3>,2|H<1>}	O(CC[5]N[5])	118.9450	0.000	1	118.9450	0.000	1	118.9450	0.000	1	118.9450	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CCH)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CCH)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CH3)(CCO){2|C<3>}	O(CC[5]C)	122.6570	0.000	1	122.6570	0.000	1	122.6570	0.000	1	120.0664	1.978	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5,6a]C[5]C)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CH3)(CNO){1|H<1>,3|C<3>}	O(CC[5]N)	121.4160	0.000	1	121.4160	0.000	1	121.4160	0.000	1	120.0664	1.978	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO)	O(CC[5]N)	C(C[5]C[5,6a]C[6a]C[5])(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO){4|C<3>,5|H<1>}	O(CC[5]N)	119.5010	0.000	1	119.5010	0.000	1	119.5010	0.000	1	120.0664	1.978	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(NC[6a]Zn)(O)	C[5](C[5]C[5]C)2(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]2C)(NC[6a]Zn)(O)	C[5](C[5]C[5]C)2(CH3)(CNO){2|C<4>}	O(CC[5]N)	121.1200	0.000	1	121.1200	0.000	1	121.1200	0.000	1	120.0664	1.978	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NCC)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NCC)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(CNO){1|C<4>,1|O<1>}	O(CC[5]N)	117.4410	0.000	1	117.4410	0.000	1	119.3672	2.665	5	120.0664	1.978	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CH3)(CNO){1|C<3>,1|C<4>}	O(CC[5]N)	119.7170	0.000	1	119.7170	0.000	1	119.3672	2.665	5	120.0664	1.978	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO){1|C<4>,1|O<1>}	O(CC[5]N)	117.9290	0.000	1	117.9290	0.000	1	119.3672	2.665	5	120.0664	1.978	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CH3)(CNO){1|C<3>,1|C<4>}	O(CC[5]N)	120.8745	0.463	2	120.8745	0.215	2	119.3672	2.665	5	120.0664	1.978	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:4:3:	3:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CH3)(CNO){1|C<4>,3|C<3>}	O(CC[5]N)	119.5775	0.461	4	119.5775	0.213	4	119.5775	0.213	4	120.0664	1.978	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:3:4:3:	3:	C[5]-4:N-3:O-1:	N[5]-3:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO){1|O<1>,4|C<3>,4|H<1>}	O(CC[5]N)	121.0900	0.000	1	121.0900	0.000	1	121.0900	0.000	1	120.0664	1.978	14	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:2:3:	3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CC[6a]O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6a]C[5])	118.5630	0.000	1	118.5630	0.000	1	118.9265	0.264	2	119.7350	1.117	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:2:3:	3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[5]-4:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]HO)(O[5]C[5,5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]HO)(O[5]C[5,5])(CC[6a]O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(CC[6a]C[5])	119.2900	0.000	1	119.2900	0.000	1	118.9265	0.264	2	119.7350	1.117	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:2:3:	3:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:S[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]S[5])(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]S[5])(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CNO){2|C<3>,2|H<1>,2|N<3>}	O(CC[5]N)	120.5435	0.688	2	120.5435	0.473	2	120.5435	0.473	2	119.7350	1.117	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5,5a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5a]C[5]H)(COO)(O)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[6a]C[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5a]C[5]H)(COO)(O)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[6a]C[5]H)(CCO)(H){1|C<4>,6|C<3>}	O(CC[5]C)	123.2280	0.000	1	123.2280	0.000	1	123.2280	0.000	1	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6]C[5,6a]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5,6]C[5,6a]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]O)(H){2|C<3>,2|H<1>,3|C<4>}	O(CC[6a]C[5])	119.8317	0.989	4	119.8317	0.979	4	119.8317	0.979	4	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)(H){1|H<1>,4|C<3>}	O(CC[6a]C[5])	119.4170	0.000	1	119.4170	0.000	1	119.9013	0.222	7	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)(H){2|H<1>,5|C<3>}	O(CC[6a]C[5])	119.2060	0.000	1	119.2060	0.000	1	119.9013	0.222	7	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[6a]C[5])	120.2797	0.300	3	120.1808	0.099	4	119.9013	0.222	7	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	O(CC[6a]C[5])	119.8840	0.000	1	120.1808	0.099	4	119.9013	0.222	7	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]C[5])	119.9630	0.000	1	119.9630	0.000	1	119.9013	0.222	7	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:P[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]P[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6,6a]C[6a])(P[5]N[5,6]OO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6a]P[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6,6a]C[6a])(P[5]N[5,6]OO)(CC[6a]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]C[5])	120.3220	0.000	1	120.3220	0.000	1	120.3220	0.000	1	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5,5]-3:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H){1|C<4>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	O(CC[6a]C[5])	119.9460	0.000	1	119.8790	0.030	3	119.8790	0.030	3	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5,5]-3:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H){1|H<1>,1|O<1>,1|S<2>,2|C<4>,3|C<3>}	O(CC[6a]C[5])	119.8455	0.231	2	119.8790	0.030	3	119.8790	0.030	3	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5,5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5,5]CH)(CC[6a]O)(H){1|S<2>,2|H<1>,3|C<3>}	O(CC[6a]C[5])	120.1100	0.000	1	120.1100	0.000	1	120.4587	2.133	7	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5,5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,1|S<2>,4|C<3>}	O(CC[6a]C[5])	119.9253	1.046	4	119.9253	1.095	4	120.4587	2.133	7	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|S<2>,2|H<1>,5|C<3>}	O(CC[6a]C[5])	121.7000	2.274	2	121.7000	5.171	2	120.4587	2.133	7	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(CC[6a]O)(H){2|H<1>,4|C<3>}	O(CC[6a]C[5])	119.9870	1.994	3	119.9870	3.974	3	120.0125	1.685	8	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,1|O<2>,4|C<3>}	O(CC[6a]C[5])	118.8320	0.000	1	120.0870	1.257	4	120.0125	1.685	8	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,5|C<3>}	O(CC[6a]C[5])	120.5053	0.914	3	120.0870	1.257	4	120.0125	1.685	8	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)(H){1|S<4>,3|C<3>}	O(CC[6a]C[5])	119.7910	0.000	1	119.7910	0.000	1	120.0125	1.685	8	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CH)(CC[6a]O)(H){2|N<2>,4|C<3>}	O(CC[6a]C[5])	121.0480	0.000	1	121.0480	0.000	1	119.9663	0.535	4	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[4,5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[4,5]HH)(CC[6a]O)(H){1|C<4>,3|C<3>}	O(CC[6a]C[5])	119.5690	0.000	1	119.5690	0.000	1	119.9663	0.535	4	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5,5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5,5]HH)(CC[6a]O)(H){1|O<2>,3|C<3>}	O(CC[6a]C[5])	119.4760	0.000	1	119.4760	0.000	1	119.9663	0.535	4	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5,6]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5,6]HH)(CC[6a]O)(H){1|N<3>,3|C<3>}	O(CC[6a]C[5])	119.7720	0.000	1	119.7720	0.000	1	119.9663	0.535	4	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(NCH)(O)	C[5](C[5,6a]C[5,6a]2)(C[5]C[6a]O[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5,6a]C[5]H)(NCH)(O)	C[5](C[5,6a]C[5,6a]2)(C[5]C[6a]O[5]H)(CNO)(H){5|C<3>}	O(CC[5]N)	121.5880	0.000	1	121.5880	0.000	1	121.5880	0.000	1	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(NCH)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]N[5,6]C[5]H)(NCH)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CNO)(H){1|O<1>,2|C<4>,3|H<1>}	O(CC[5]N)	120.9860	0.000	1	120.9860	0.000	1	120.9860	0.000	1	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H){2|C<4>,5|H<1>}	O(CC[5]N)	121.2367	0.323	3	121.2367	0.104	3	121.2840	0.456	6	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H){2|C<3>,4|H<1>}	O(CC[5]N)	120.2200	0.000	1	120.2200	0.000	1	121.2840	0.456	6	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H){1|C<3>,1|N<3>,4|H<1>}	O(CC[5]N)	122.2060	0.000	1	122.2060	0.000	1	121.2840	0.456	6	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H){2|C<3>,4|H<1>}	O(CC[5]N)	121.5680	0.000	1	121.5680	0.000	1	121.2840	0.456	6	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,5a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CN[5]O)(H){2|H<1>,3|C<3>}	O(CC[5]N[5])	122.7180	0.000	1	122.7180	0.000	1	122.7180	0.000	1	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CN[5]O)(H){3|C<3>}	O(CC[5]N[5])	121.3500	0.633	3	121.3500	0.401	3	121.3500	0.401	3	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:N[6]-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,6]C[5]H)(N[6]C[6,6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CN[6]O)(H)	O(CC[5]N[6])	C(C[5]N[5,6]C[5]H)(N[6]C[6,6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CN[6]O)(H){1|H<1>,3|C<3>}	O(CC[5]N[6])	121.1390	0.000	1	121.1390	0.000	1	121.1390	0.000	1	120.4830	1.323	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:2:	3:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(CNO)(OH)	O(CC[5]N)	C(C[5]C[5,6a]C[5]O)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(CNO)(OH){1|H<1>,2|C<3>}	O(CC[5]N)	119.3850	0.000	1	119.3850	0.000	1	119.3850	0.000	1	119.6360	0.056	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-3:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CNO)(CN)	O(CC[5]N)	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CNO)(CN){4|C<3>}	O(CC[5]N)	119.7615	0.132	2	119.7615	0.017	2	119.7615	0.017	2	119.6360	0.056	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)2	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)2{1|C<4>,1|H<1>,4|C<3>}	O(CC[6a]C[5])	119.5975	1.354	2	119.5975	1.834	2	119.5975	1.834	2	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]O){4|H<1>,6|C<3>}	O(CC[6a]C[5])	119.9680	0.000	1	119.9680	0.000	1	119.9680	0.000	1	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5a]-3:C[5,5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5,5]C[3x5]O[5]H)(N[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5,5]C[3x5]O[5]H)(N[5]C[5]H)(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[6a]C[5])	118.0900	0.000	2	118.0900	0.000	2	118.0900	0.000	2	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O){2|C<3>,4|H<1>}	O(CC[6a]C[5])	118.1720	0.000	1	118.1720	0.000	1	118.1720	0.000	1	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]2)(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CNO){2|C<3>,2|C<4>,4|H<1>}	O(CC[5]N)	120.6150	0.000	1	120.6150	0.000	1	120.6150	0.000	1	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){1|C<3>,1|N<2>,1|O<1>,3|H<1>}	O(CC[5]N)	117.2210	0.000	1	117.2210	0.000	1	119.9580	2.920	6	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]N[5])(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	O(CC[5]N)	122.4670	0.000	1	122.4670	0.000	1	119.9580	2.920	6	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){1|O<1>,2|C<3>,4|H<1>}	O(CC[5]N)	120.4950	0.000	1	120.0150	0.267	4	119.9580	2.920	6	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	O(CC[5]N)	119.8550	0.497	3	120.0150	0.267	4	119.9580	2.920	6	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:N-3:O-1:	N[5,6]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]N[5,6]C[5]C)(NC[6]H)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO)	O(CC[5]N)	C(C[5]N[5,6]C[5]C)(NC[6]H)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO){1|C<3>,1|N<2>,4|H<1>}	O(CC[5]N)	118.9950	0.000	1	118.9950	0.000	1	118.9950	0.000	1	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2	O(CC[5]N)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2{2|H<1>,4|C<3>}	O(CC[5]N)	119.8458	0.779	4	119.8458	0.607	4	119.4437	0.987	6	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:3:	3:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2	O(CC[5]N)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2{2|H<1>,4|C<3>}	O(CC[5]N)	118.6395	1.084	2	118.6395	1.175	2	119.4437	0.987	6	119.4767	1.585	20	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:3:4:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:C-4:	C-3:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]O)(CH3)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]O)(CH3){1|H<1>,3|C<3>}	O(CC[6a]C[5])	119.1970	0.000	1	119.1970	0.000	1	119.1970	0.000	1	119.1970	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:4:3:	3:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CNO){3|C<3>,5|H<1>}	O(CC[5]N)	119.7740	0.000	1	119.7740	0.000	1	120.6360	1.486	2	120.8470	0.877	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:4:3:	3:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]2)(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CNO){2|C<3>,6|H<1>}	O(CC[5]N)	121.4980	0.000	1	121.4980	0.000	1	120.6360	1.486	2	120.8470	0.877	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	3:4:4:3:	3:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO){2|C<3>,4|H<1>}	O(CC[5]N)	121.2690	0.000	1	121.2690	0.000	1	121.2690	0.000	1	120.8470	0.877	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C-3:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(CCH)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]O[5]H)(CCH)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CCO)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[5]C)	118.9655	0.460	4	118.9655	0.211	4	118.9655	0.211	4	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(CCH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCO)(H)	O(CC[5]C)	C(C[5]C[5]O[5]H)(CCH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCO)(H){2|C<4>}	O(CC[5]C)	114.5615	0.172	2	114.5615	0.030	2	116.6138	4.175	5	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(CCP)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CCO)(H)	O(CC[5]C)	C(C[5]C[5]O[5]H)(CCP)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CCO)(H){4|H<1>}	O(CC[5]C)	116.6840	0.000	1	116.6840	0.000	1	116.6138	4.175	5	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(CCP)(O)	C[5](C[5]O[5]HH)(O[5]C[5])(CCO)(H)	O(CC[5]C)	C(C[5]C[5]O[5]H)(CCP)(O)	C[5](C[5]O[5]HH)(O[5]C[5])(CCO)(H){2|C<4>}	O(CC[5]C)	118.6310	0.320	2	118.6310	0.102	2	116.6138	4.175	5	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CC[6a]O)(H){1|C<2>,1|O<1>,2|C<3>,2|N<3>}	O(CC[6a]C[5])	118.3610	0.692	2	119.2730	2.734	3	119.2730	2.734	3	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6a]C[5])	121.0970	0.000	1	119.2730	2.734	3	119.2730	2.734	3	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[6a]O)(H){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	O(CC[6a]C[5])	120.3120	0.000	1	120.3120	0.000	1	120.7385	0.364	2	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5,6])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5,6])(CC[6a]O)(H){1|O<2>,2|H<1>,3|C<3>}	O(CC[6a]C[5])	121.1650	0.000	1	121.1650	0.000	1	120.7385	0.364	2	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]O)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[6a]C[5])	119.7430	0.000	1	119.7430	0.000	1	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]HO)(O[5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]HO)(O[5]C[5])(CC[6a]O)(H){1|C<3>,1|O<1>,1|O<2>}	O(CC[6a]C[5])	118.8520	0.242	2	118.8520	0.058	2	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CC[6a]O)(H){1|C<4>,3|C<3>}	O(CC[6a]C[5])	120.4677	0.499	4	120.4677	0.249	4	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	119.4982	0.964	5	119.4982	0.930	5	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CC[6a]O)(H){1|N<2>,3|C<3>}	O(CC[6a]C[5])	119.3790	0.000	1	119.6273	0.131	9	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CC[6a]O)(H){4|C<3>}	O(CC[6a]C[5])	119.6584	0.374	8	119.6273	0.131	9	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	120.3385	0.047	2	120.3385	0.002	2	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	120.7250	0.000	1	120.7250	0.000	1	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H){1|C<2>,3|C<3>}	O(CC[6a]C[5])	120.7224	0.655	7	120.2513	1.308	9	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H){1|C<4>,3|C<3>}	O(CC[6a]C[5])	119.2740	0.000	1	120.2513	1.308	9	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(H){1|O<1>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	117.9310	0.000	1	120.2513	1.308	9	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]O)(H){1|H<1>,1|O<1>,2|C<3>}	O(CC[6a]C[5])	117.6550	1.665	2	117.6550	2.771	2	119.7837	1.046	35	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CO)(S[5]C[5,6a])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CO)(S[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	120.5570	0.000	1	120.5570	0.000	1	120.3670	0.072	2	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	120.1770	0.000	1	120.1770	0.000	1	120.3670	0.072	2	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5])(CNO)(H){1|C<4>}	O(CC[5]N)	120.6054	1.068	8	120.6054	1.141	8	120.7366	1.486	10	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CNO)(H){4|H<1>}	O(CC[5]N)	119.7280	0.000	1	119.7280	0.000	1	120.7366	1.486	10	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NHS)(O)	C[5](C[5]O[5]HH)(N[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NHS)(O)	C[5](C[5]O[5]HH)(N[5]C[5])(CNO)(H){1|C<3>}	O(CC[5]N)	122.7950	0.000	1	122.7950	0.000	1	120.7366	1.486	10	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H){1|C<3>,1|H<1>,1|O<1>}	O(CC[5]N)	119.0210	0.000	1	118.6958	0.063	4	119.8958	1.585	38	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]N)	118.5873	0.154	3	118.6958	0.063	4	119.8958	1.585	38	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CNO)(H){1|O<2>,2|H<1>,3|C<3>}	O(CC[5]N)	120.5930	0.000	1	120.5930	0.000	1	119.8958	1.585	38	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(NCO)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]O[5]H)(NCO)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CNO)(H){2|C<4>}	O(CC[5]N)	120.8800	0.000	1	120.8800	0.000	1	119.8958	1.585	38	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]O[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CNO)(H){2|C<3>,4|H<1>}	O(CC[5]N)	119.1600	0.000	1	119.1600	0.000	1	119.8958	1.585	38	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(NC[6a]H)(O)	C[5](C[5]O[5]CH)(O[5]B[5,5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]O[5]H)(NC[6a]H)(O)	C[5](C[5]O[5]CH)(O[5]B[5,5])(CNO)(H){2|O<2>}	O(CC[5]N)	120.8833	1.046	8	120.8833	1.095	8	119.8958	1.585	38	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H){4|H<1>}	O(CC[5]N)	118.6510	0.000	1	118.6510	0.000	1	119.8958	1.585	38	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]O[5]CH)(O[5]B[5,5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]O[5]CH)(O[5]B[5,5])(CNO)(H){2|O<2>}	O(CC[5]N)	119.5080	0.233	8	119.5080	0.054	8	119.8958	1.585	38	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CNO)(H){1|C<3>,1|H<1>}	O(CC[5]N)	119.9174	1.571	14	119.9174	2.469	14	119.8958	1.585	38	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]S[5]H)(NCH)(O)	C[5](C[5]C[5a]C[5]H)(S[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]S[5]H)(NCH)(O)	C[5](C[5]C[5a]C[5]H)(S[5]C[5])(CNO)(H){1|C<2>,1|C<3>,1|N<3>,1|S<2>}	O(CC[5]N)	122.6930	0.000	1	122.6930	0.000	1	122.2891	0.667	9	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]S[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5]S[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CNO)(H){1|C<2>,1|N<3>,2|C<3>}	O(CC[5]N)	122.2386	0.858	8	122.2386	0.736	8	122.2891	0.667	9	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CN[5]O)(H){1|O<1>,2|H<1>}	O(CC[5]N[5])	121.0020	0.000	1	121.0020	0.000	1	121.5045	0.505	2	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5])(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5])(CN[5]O)(H){1|S<1>,1|S<4>,2|C<3>}	O(CC[5]N[5])	122.0070	0.000	1	122.0070	0.000	1	121.5045	0.505	2	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:1:	3:	C[5]-4:N[6]-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CN[6]O)(H)	O(CC[5]N[6])	C(C[5]C[5]O[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CN[6]O)(H){1|C<3>,1|H<1>,1|O<1>}	O(CC[5]N[6])	117.6340	0.000	1	117.6340	0.000	1	117.6340	0.000	1	119.9643	2.417	111	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:2:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:O-2:	C-3:	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]CC)(O[5]N[5])(CC[6a]O)(OH)	O(CC[6a]C[5])	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]CC)(O[5]N[5])(CC[6a]O)(OH){1|C<3>}	O(CC[6a]C[5])	117.7160	0.000	1	117.7160	0.000	1	117.7160	0.000	1	117.1047	0.414	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:C-2:	C-3:	C(C[5]C[5]O[5]C)(NHH)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CNO)(CN)	O(CC[5]N)	C(C[5]C[5]O[5]C)(NHH)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CNO)(CN){1|C<4>,3|C<3>}	O(CC[5]N)	116.4330	0.000	1	116.4330	0.000	1	116.4330	0.000	1	117.1047	0.414	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:N-2:	C-3:	C(C[5]C[5]O[5]N)(NCH)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CNO)(NN)	O(CC[5]N)	C(C[5]C[5]O[5]N)(NCH)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CNO)(NN){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]N)	117.1650	0.000	1	117.1650	0.000	1	117.1650	0.000	1	117.1047	0.414	3	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5,6]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(CC[6a]O)2	O(CC[6a]C[5])	C(C[5]C[5,6]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(CC[6a]O)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6a]C[5])	117.3830	3.750	2	117.3830	14.066	2	117.3830	14.066	2	118.0130	3.039	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]O)(COO)	O(CC[6a]C[5])	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]O)(COO){2|C<3>}	O(CC[6a]C[5])	119.0780	0.000	1	119.0780	0.000	1	118.2650	0.763	5	118.0130	3.039	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC[6a]O)2	O(CC[6a]C[5])	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC[6a]O)2{1|H<1>,3|C<3>}	O(CC[6a]C[5])	118.0618	0.862	4	118.0618	0.742	4	118.2650	0.763	5	118.0130	3.039	7	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:4:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:C-4:	C-3:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(CF3)	O(CC[6a]C[5])	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(CF3){1|O<1>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	116.8570	0.000	1	116.8570	0.000	1	116.8570	0.000	1	119.6575	15.686	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:O[5]-2:C-3:C-4:	C-3:	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(O[5]O[5])(CN[5]O)(CCHH)	O(CC[5]N[5])	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(O[5]O[5])(CN[5]O)(CCHH){1|C<3>,1|C<4>}	O(CC[5]N[5])	122.4580	0.000	1	122.4580	0.000	1	122.4580	0.000	1	119.6575	15.686	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:4:3:	3:	C[5]-4:C-3:O-1:	C[5,5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,5]O[5]C)(COO)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]N[5])(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5,5]O[5]C)(COO)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]N[5])(CH3)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]C)	123.5570	0.000	1	123.5570	0.000	1	123.5570	0.000	1	121.8612	1.569	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(NCH)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]O[5]C)(NCH)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CNO){1|O<2>,3|H<1>}	O(CC[5]N)	120.6680	0.000	1	120.6680	0.000	1	120.9510	0.160	2	121.8612	1.569	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(NCO)(O)	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]O[5]C)(NCO)(O)	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(CNO){1|C<3>,2|O<1>}	O(CC[5]N)	121.2340	0.000	1	121.2340	0.000	1	120.9510	0.160	2	121.8612	1.569	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:2:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:S[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]S[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]S[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO){1|S<1>,3|C<3>}	O(CC[5]N)	121.9860	0.000	1	121.9860	0.000	1	121.9860	0.000	1	121.8612	1.569	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:2:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(CC[6a]O){1|O<1>,4|C<3>,4|H<1>}	O(CC[6a]C[5])	118.1600	0.000	1	118.1600	0.000	1	118.1600	0.000	1	119.2150	2.226	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:2:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:O-2:C-3:	C-3:	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(ON[6])(CNO)	O(CC[5]N)	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(ON[6])(CNO){2|C<3>}	O(CC[5]N)	120.2700	0.000	1	120.2700	0.000	1	120.2700	0.000	1	119.2150	2.226	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]C)	120.8170	0.000	1	120.8170	0.000	1	120.7725	0.004	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCH)(O)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCH)(O)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CCO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]C)	120.7280	0.000	1	120.7280	0.000	1	120.7725	0.004	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(CHN)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CCO)(H)	O(CC[5]C)	C(C[5]C[5]N[5]H)(CHN)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CCO)(H){1|O<1>,2|H<1>,4|C<3>}	O(CC[5]C)	120.7500	0.000	1	120.7500	0.000	1	120.7500	0.000	1	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,6]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5,6]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5,6]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6])(CC[6a]O)(H){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	O(CC[6a]C[5])	120.3700	0.000	1	120.3700	0.000	1	120.3700	0.000	1	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]S)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]S)(CC[6a]O)(H){1|O<2>,4|C<3>}	O(CC[6a]C[5])	118.5280	0.000	1	118.5280	0.000	1	119.7962	1.008	5	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	120.6155	0.852	2	120.6155	0.726	2	119.7962	1.008	5	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]C)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[6a]C[5])	119.2320	0.000	1	119.6110	0.287	2	119.7962	1.008	5	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]C)(CC[6a]O)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[6a]C[5])	119.9900	0.000	1	119.6110	0.287	2	119.7962	1.008	5	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CC[6a]O)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O(CC[6a]C[5])	121.8960	0.000	1	121.8960	0.000	1	120.8260	2.290	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(CC[6a]O)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,3|C<3>}	O(CC[6a]C[5])	119.7560	0.000	1	119.7560	0.000	1	120.8260	2.290	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]O)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[6a]C[5])	120.7390	0.000	1	120.7390	0.000	1	119.6395	2.418	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(CC[6a]O)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	O(CC[6a]C[5])	118.5400	0.000	1	118.5400	0.000	1	119.6395	2.418	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CC[6a]O)(H){2|C<4>,2|H<1>}	O(CC[6a]C[5])	119.1530	0.638	2	119.1530	0.407	2	119.1530	0.407	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:N[5,5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,1|S<2>,4|C<3>}	O(CC[6a]C[5])	120.3743	0.105	3	120.3743	0.011	3	120.3743	0.011	3	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,5|H<1>}	O(CC[6a]C[5])	119.2970	0.865	2	119.2037	0.401	3	119.2037	0.401	3	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H){1|O<1>,3|C<3>,3|C<4>,5|H<1>}	O(CC[6a]C[5])	119.0170	0.000	1	119.2037	0.401	3	119.2037	0.401	3	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[5])	118.8310	0.000	1	118.8310	0.000	1	120.2297	0.605	9	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H){4|C<3>}	O(CC[6a]C[5])	120.5655	0.504	2	120.5655	0.254	2	120.2297	0.605	9	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CC[6a]O)(H){2|H<1>}	O(CC[6a]C[5])	120.9070	0.000	1	120.9070	0.000	1	120.2297	0.605	9	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]O)(H){1|C<3>}	O(CC[6a]C[5])	120.0350	0.000	1	120.0350	0.000	1	120.2297	0.605	9	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[6a]C[5])	121.4680	0.000	1	121.4680	0.000	1	120.2297	0.605	9	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H){1|O<2>,2|H<1>,5|C<3>}	O(CC[6a]C[5])	119.7890	0.000	1	119.9300	0.040	2	120.2297	0.605	9	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H){6|C<3>}	O(CC[6a]C[5])	120.0710	0.000	1	119.9300	0.040	2	120.2297	0.605	9	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5]H)(CC[6a]O)(H){1|C<4>,2|C<3>}	O(CC[6a]C[5])	119.8350	0.000	1	119.8350	0.000	1	120.2297	0.605	9	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5]N)	118.7010	0.000	1	118.9180	0.094	2	119.8036	2.366	5	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H){1|O<1>,3|C<4>,3|H<1>}	O(CC[5]N)	119.1350	0.000	1	118.9180	0.094	2	119.8036	2.366	5	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5]N)	118.2740	0.000	1	118.2740	0.000	1	119.8036	2.366	5	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[6a]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[6a]C[5])(CNO)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O(CC[5]N)	121.4540	0.122	2	121.4540	0.015	2	119.8036	2.366	5	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5,5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(CNO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(CC[5]N)	120.1620	0.000	1	120.1620	0.000	1	119.8480	0.197	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5,5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(CNO)(H){2|C<4>,3|C<3>,4|H<1>}	O(CC[5]N)	119.5340	0.000	1	119.5340	0.000	1	119.8480	0.197	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(NCC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5,5]N[5]H)(NCC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CNO)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]N)	117.9990	0.000	1	117.9990	0.000	1	117.9990	0.000	1	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5,6,6]-4:N[5,5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6,6]N[5,5]H)(NCH)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5,6,6]N[5,5]H)(NCH)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(CNO)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	O(CC[5]N)	118.9330	0.000	1	118.9330	0.000	1	118.9330	0.000	1	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]N[5]H)(NC[6]H)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5,6]N[5]H)(NC[6]H)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CNO)(H){1|H<1>,1|N<3>,2|O<1>,2|O<2>,4|C<3>}	O(CC[5]N)	120.9570	0.000	1	120.9570	0.000	1	120.9570	0.000	1	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(H){1|N<3>,2|H<1>}	O(CC[5]N)	122.0980	0.000	1	122.0980	0.000	1	120.6360	0.956	11	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]N)	121.2690	0.000	1	121.2690	0.000	1	120.6360	0.956	11	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NC[6a]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NC[6a]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H){1|S<3>,2|C<3>,2|H<1>}	O(CC[5]N)	121.0760	0.357	5	121.0760	0.128	5	120.6360	0.956	11	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NC[6a]C)(O)	C[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NC[6a]C)(O)	C[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(CNO)(H){4|C<3>}	O(CC[5]N)	119.6390	0.643	2	119.6390	0.414	2	120.6360	0.956	11	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CNO)(H){1|C<3>,3|H<1>}	O(CC[5]N)	119.4855	0.702	2	119.4855	0.493	2	120.6360	0.956	11	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	120.2440	0.355	2	120.2440	0.126	2	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	O(CC[5]N)	119.9015	0.673	6	119.9015	0.453	6	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,1|N<3>,2|H<1>}	O(CC[5]N)	119.8190	0.000	1	119.8190	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H){1|C<4>,1|H<1>}	O(CC[5]N)	121.0780	0.000	1	121.0780	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,1|H<1>,1|O<1>}	O(CC[5]N)	121.1360	0.000	2	120.7424	2.466	104	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,3|H<1>}	O(CC[5]N)	120.2260	0.000	1	120.7424	2.466	104	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	O(CC[5]N)	121.6975	1.185	8	120.7424	2.466	104	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	120.6573	1.600	93	120.7424	2.466	104	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){1|O<1>,2|H<1>}	O(CC[5]N)	120.2495	0.124	2	120.5367	0.255	3	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){4|H<1>}	O(CC[5]N)	121.1110	0.000	1	120.5367	0.255	3	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CNO)(H){4|H<1>}	O(CC[5]N)	120.9430	0.000	1	120.9430	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	O(CC[5]N)	118.2940	0.283	2	118.2940	0.080	2	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CNO)(H){1|H<1>}	O(CC[5]N)	120.9000	0.000	1	120.9000	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H){2|C<3>,4|H<1>}	O(CC[5]N)	121.3324	0.694	8	121.3324	0.482	8	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CNO)(H){1|O<1>}	O(CC[5]N)	118.8410	0.000	1	118.8410	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CNO)(H){2|H<1>}	O(CC[5]N)	119.5720	0.354	2	119.5720	0.125	2	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]Si[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]Si[5]HH)(N[5]C[5]C)(CNO)(H){2|C<4>,2|H<1>}	O(CC[5]N)	122.1395	1.080	2	122.1395	1.166	2	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	122.9600	0.000	1	122.9600	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CNO)(H){1|O<1>}	O(CC[5]N)	122.6240	0.000	1	122.6240	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CNO)(H){1|O<1>}	O(CC[5]N)	122.2553	0.405	3	122.2553	0.164	3	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[3]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[3]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	120.5623	1.375	17	120.5623	1.890	17	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[4]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[4]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	121.0770	1.452	3	121.0770	2.108	3	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	120.4667	1.535	3	120.4667	2.358	3	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	121.4910	1.847	5	121.4910	3.411	5	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	O(CC[5]N)	122.5305	1.115	2	119.9286	3.537	14	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	119.4949	1.622	12	119.9286	3.537	14	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	O(CC[5]N)	121.2640	0.000	1	121.2640	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	O(CC[5]N)	122.9453	0.398	3	122.7995	0.191	4	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	122.3620	0.000	1	122.7995	0.191	4	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[5]N)	122.0370	0.000	1	122.0370	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,2|H<1>}	O(CC[5]N)	123.6040	0.000	1	121.2742	2.657	56	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<1>,2|H<1>}	O(CC[5]N)	122.2700	0.438	3	121.2742	2.657	56	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	O(CC[5]N)	122.5880	0.468	2	121.2742	2.657	56	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	121.1153	1.644	50	121.2742	2.657	56	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){1|O<1>,2|H<1>}	O(CC[5]N)	120.8570	0.000	1	121.0450	2.249	6	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){4|H<1>}	O(CC[5]N)	121.0826	1.674	5	121.0450	2.249	6	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	O(CC[5]N)	121.1902	1.178	4	121.1902	1.388	4	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CNO)(H){1|H<1>,1|O<2>}	O(CC[5]N)	119.1705	0.325	2	119.1705	0.105	2	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	O(CC[5]N)	120.6960	0.000	1	120.6960	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H){3|C<3>,3|H<1>}	O(CC[5]N)	120.8570	0.000	1	120.8570	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CNO)(H){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]N)	119.5480	0.000	1	119.5480	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(CNO)(H){1|Mo<6>,1|C<4>,1|H<1>,3|C<3>}	O(CC[5]N)	119.4870	0.000	1	119.4870	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CNO)(H){2|C<3>}	O(CC[5]N)	119.3680	0.000	1	119.3680	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H){4|H<1>}	O(CC[5]N)	121.8010	0.000	1	121.8010	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	120.5680	0.000	1	120.5680	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NHN)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NHN)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	O(CC[5]N)	121.5490	0.000	1	121.5490	0.000	1	120.8481	2.394	263	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CN[5]O)(H){1|N<3>,1|O<1>,1|S<1>,2|C<2>,2|C<3>}	O(CC[5]N[5])	121.0300	0.000	1	121.0300	0.000	1	121.0300	0.000	1	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CN[5]O)(H){1|H<1>,2|C<4>,3|C<3>}	O(CC[5]N[5])	121.2800	0.000	1	121.2800	0.000	1	121.7755	0.491	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CN[5]O)(H){2|C<4>}	O(CC[5]N[5])	122.2710	0.000	1	122.2710	0.000	1	121.7755	0.491	2	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>}	O(CC[5]N[5])	121.2547	0.753	16	121.2547	0.568	16	121.0994	0.942	17	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CN[5]O)(H){1|C<4>,1|O<1>}	O(CC[5]N[5])	118.6150	0.000	1	118.6150	0.000	1	121.0994	0.942	17	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N[6]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[6]O)(H)	O(CC[5]N[6])	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[6]O)(H){1|O<1>,2|H<1>}	O(CC[5]N[6])	119.1210	1.062	2	119.1210	1.128	2	119.6344	0.591	5	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:1:	3:	C[5]-4:N[6]-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H)	O(CC[5]N[6])	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H){4|H<1>}	O(CC[5]N[6])	119.9767	0.422	3	119.9767	0.178	3	119.6344	0.591	5	120.7368	2.164	339	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:2:	3:	C[5]-4:C-3:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CCC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]2O)(CCC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCO)(OH){1|C<4>,1|O<1>}	O(CC[5]C)	117.7910	0.000	1	117.7910	0.000	1	117.7910	0.000	1	118.1895	3.161	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:2:	3:	C[5]-4:C[5a]-3:O-1:	C[5,6]-4:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[5a]O)(OH)	O(CC[5a]C[5])	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[5a]O)(OH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5a]C[5])	116.3140	0.331	2	116.3140	0.110	2	116.3140	0.110	2	118.1895	3.161	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:2:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]O)(OH)	O(CC[6a]C[5])	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]O)(OH){1|C<4>,1|O<1>,1|O<2>}	O(CC[6a]C[5])	116.7905	2.166	2	116.7905	4.691	2	117.5213	2.334	4	118.1895	3.161	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:2:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]O)(OH)	O(CC[6a]C[5])	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]O)(OH){1|C<3>,2|C<4>}	O(CC[6a]C[5])	117.9560	0.000	1	117.9560	0.000	1	117.5213	2.334	4	118.1895	3.161	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:2:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]O)(OC)	O(CC[6a]C[5])	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]O)(OC){1|C<4>,1|O<1>,1|O<2>}	O(CC[6a]C[5])	118.5480	0.000	1	118.5480	0.000	1	117.5213	2.334	4	118.1895	3.161	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:2:	3:	C[5]-4:N-3:O-1:	C[5,6]-4:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5,6]C[5]C)(NC[6a]H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]N)(CNO)(CN)	O(CC[5]N)	C(C[5]C[5,6]C[5]C)(NC[6a]H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]N)(CNO)(CN){1|Si<4>,2|C<4>,2|H<1>}	O(CC[5]N)	120.3170	0.710	2	120.3170	0.504	2	120.3170	0.504	2	118.1895	3.161	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(CN)	O(CC[5]N)	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(CN){2|C<3>}	O(CC[5]N)	118.3180	0.000	1	118.3180	0.000	1	118.3180	0.000	1	118.1895	3.161	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(NC[6a]H)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)(OH)	O(CC[5]N)	C(C[5]C[5]2O)(NC[6a]H)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)(OH){2|C<3>}	O(CC[5]N)	120.6280	0.000	1	120.6280	0.000	1	120.6280	0.000	1	118.1895	3.161	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:3:	3:	C[5]-4:C-3:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]2C)(CHP)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)(COO)	O(CC[5]C)	C(C[5]C[5]2C)(CHP)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)(COO){4|H<1>}	O(CC[5]C)	116.8140	0.000	1	116.8140	0.000	1	116.8140	0.000	1	118.7948	2.647	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[5,5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2C[5,6])(C[5]N[5,6]O)(C[6a]C[6a]2)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2C[5,6])(C[5]N[5,6]O)(C[6a]C[6a]2)(CC[6a]O){1|O<2>,2|H<1>,8|C<3>}	O(CC[6a]C[5])	118.4420	0.000	1	118.4420	0.000	1	118.4420	0.000	1	118.7948	2.647	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2C[5])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2C[5])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]O){2|H<1>,7|C<3>}	O(CC[6a]C[5])	118.6150	0.000	1	118.6150	0.000	1	118.6150	0.000	1	118.7948	2.647	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)(CNO){2|H<1>,4|C<3>}	O(CC[5]N)	121.3450	0.000	1	121.3450	0.000	1	121.3450	0.000	1	118.7948	2.647	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){1|O<1>,2|H<1>}	O(CC[5]N)	117.6630	0.023	2	117.6630	0.001	2	118.3083	1.999	4	118.7948	2.647	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CCN)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CCN)(CNO){2|C<3>,4|H<1>}	O(CC[5]N)	120.4250	0.000	1	120.4250	0.000	1	118.3083	1.999	4	118.7948	2.647	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){4|H<1>}	O(CC[5]N)	117.4820	0.000	1	117.4820	0.000	1	118.3083	1.999	4	118.7948	2.647	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C-3:	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(CNO){1|O<1>,3|H<1>,7|C<3>}	O(CC[5]N)	120.7040	0.000	1	120.7040	0.000	1	120.7040	0.000	1	118.7948	2.647	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:C-4:	C-3:	C(C[5]C[5]2C)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]O)(CH3)	O(CC[5]2)	C(C[5]C[5]2C)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]O)(CH3){2|C<4>,2|H<1>}	O(CC[5]2)	119.4570	0.000	1	119.4570	0.000	1	119.4570	0.000	1	119.5616	1.143	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:4:	3:	C[5]-4:C[6]-3:O-1:	C[5]-4:C[5]-3:C-3:C-4:	C-3:	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CH3)	O(CC[5]C[6])	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CH3){1|O<2>,2|H<1>}	O(CC[5]C[6])	121.2520	0.000	1	121.2520	0.000	1	121.2520	0.000	1	119.5616	1.143	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:3:4:	3:	C[5]-4:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:C-4:	C-3:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH)	O(CC[6a]C[5])	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH){5|C<3>}	O(CC[6a]C[5])	119.3350	0.993	7	119.3350	0.986	7	119.3350	0.986	7	119.5616	1.143	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]2C)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(CNO){4|H<1>}	O(CC[5]N)	121.5230	0.000	1	121.5230	0.000	1	121.8792	0.577	8	121.4742	1.255	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CNO)	O(CC[5]N)	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CNO){4|H<1>}	O(CC[5]N)	122.2305	0.146	6	122.2305	0.021	6	121.8792	0.577	8	121.4742	1.255	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CNO){1|Cl<1>,1|C<4>,2|H<1>}	O(CC[5]N)	120.1280	0.000	1	120.1280	0.000	1	121.8792	0.577	8	121.4742	1.255	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CNO)	O(CC[5]N)	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CNO){1|C<4>,1|F<1>,1|H<1>,1|O<1>,4|C<3>}	O(CC[5]N)	121.8630	0.448	2	121.8630	0.201	2	121.8630	0.201	2	121.4742	1.255	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CH3)(CNO){4|C<3>}	O(CC[5]N)	121.6840	0.000	1	121.6840	0.000	1	120.1347	1.913	3	121.4742	1.255	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CH3)(CNO){6|C<3>}	O(CC[5]N)	119.6950	0.000	1	119.6950	0.000	1	120.1347	1.913	3	121.4742	1.255	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:3:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NHH)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NHH)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO){1|O<1>,2|H<1>}	O(CC[5]N)	119.0250	0.000	1	119.0250	0.000	1	120.1347	1.913	3	121.4742	1.255	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:2:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C-4:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5]C)(NCH)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]O[5]C)(NCH)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(CNO){1|O<1>,2|H<1>}	O(CC[5]N)	119.8600	0.000	1	119.8600	0.000	1	119.8600	0.000	1	120.1660	0.187	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:2:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:S-2:C-3:	C-3:	C(C[5]C[5]2S)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a])(CNO)	O(CC[5]N)	C(C[5]C[5]2S)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a])(CNO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]N)	120.4720	0.000	1	120.4720	0.000	1	120.4720	0.000	1	120.1660	0.187	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]CH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]CH)(CCO)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	O(CC[5]C)	121.6560	0.000	1	121.6560	0.000	1	119.8254	3.942	11	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]C)	121.1200	0.000	1	121.1200	0.000	1	119.8254	3.942	11	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[5a]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[5a]H)(CCO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<4>,3|C<3>}	O(CC[5]C)	120.9170	0.000	1	120.9170	0.000	1	119.8254	3.942	11	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCO)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	O(CC[5]C)	120.4053	0.412	3	118.8825	5.366	6	119.8254	3.942	11	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCO)(H){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	O(CC[5]C)	115.4370	0.000	1	118.8825	5.366	6	119.8254	3.942	11	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCO)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O(CC[5]C)	118.3210	2.652	2	118.8825	5.366	6	119.8254	3.942	11	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5]C[5,6]C[6a]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CCH)(O)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5]C[5,6]C[6a]H)(CCO)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	O(CC[5]C)	120.5455	0.011	2	120.5455	0.000	2	119.8254	3.942	11	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CCH)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CCH)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCO)(H){2|C<3>,3|H<1>}	O(CC[5]C)	122.4270	0.000	1	122.4270	0.000	1	123.7405	3.451	2	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(COO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(COO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H){2|C<4>,5|H<1>}	O(CC[5]C)	125.0540	0.000	1	125.0540	0.000	1	123.7405	3.451	2	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H){1|H<1>,5|C<3>}	O(CC[5]C)	119.2360	0.000	1	119.2360	0.000	1	123.6620	6.276	5	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CNO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CNO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)(H){2|H<1>,4|C<3>}	O(CC[5]C)	124.2580	0.000	1	124.2580	0.000	1	123.6620	6.276	5	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(COO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(COO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)(H){2|C<2>,2|C<3>,2|H<1>}	O(CC[5]C)	125.1520	0.000	1	125.1520	0.000	1	123.6620	6.276	5	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(COO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(COO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H){1|H<1>,6|C<3>}	O(CC[5]C)	125.1480	0.000	1	125.1480	0.000	1	123.6620	6.276	5	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(COO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(COO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CCO)(H){6|C<3>}	O(CC[5]C)	124.5160	0.000	1	124.5160	0.000	1	123.6620	6.276	5	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CC[5]O)(H)	O(CC[5]2)	C(C[5]C[5]2H)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CC[5]O)(H){1|H<1>,3|C<3>}	O(CC[5]2)	121.0210	0.000	1	121.0210	0.000	1	121.0210	0.000	1	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[5a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(C[5a]N[5a]2)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CC[5a]O)(H)	O(CC[5a]C[5])	C(C[5]C[5,6]C[5]H)(C[5a]N[5a]2)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CC[5a]O)(H){1|C<4>,5|C<3>}	O(CC[5a]C[5])	120.1060	0.000	1	120.1060	0.000	1	120.1060	0.000	1	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[4,5]C[4]2S[5])(C[5]C[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[4,5]C[4]2S[5])(C[5]C[5]CH)(CC[6a]O)(H){1|C<3>,2|H<1>,4|C<4>}	O(CC[6a]C[5])	119.0600	0.000	1	119.0600	0.000	1	119.0600	0.000	1	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5,6a]N[5,5]C[5])(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5,6a]N[5,5]C[5])(CC[6a]O)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,5|C<3>}	O(CC[6a]C[5])	119.9150	0.000	1	119.9150	0.000	1	120.2579	0.905	18	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]2)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]2)(CC[6a]O)(H){1|H<1>,1|N<3>,2|C<4>,3|O<1>,4|C<3>}	O(CC[6a]C[5])	118.7710	0.569	3	118.7710	0.324	3	120.2579	0.905	18	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O(CC[6a]C[5])	120.9453	0.273	3	120.9453	0.074	3	120.2579	0.905	18	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H){2|H<1>,2|N<3>,2|O<1>,4|C<3>}	O(CC[6a]C[5])	121.2760	0.000	1	121.2760	0.000	1	120.2579	0.905	18	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	O(CC[6a]C[5])	119.4080	0.000	1	120.5870	2.780	2	120.2579	0.905	18	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]N[5,5]C[5]H)(CC[6a]O)(H){1|N<3>,1|O<1>,1|S<2>,2|C<4>,2|H<1>,3|C<3>}	O(CC[6a]C[5])	121.7660	0.000	1	120.5870	2.780	2	120.2579	0.905	18	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H){1|H<1>,2|N<3>,2|O<1>,2|O<2>,5|C<3>}	O(CC[6a]C[5])	120.1450	0.803	3	120.4161	0.368	7	120.2579	0.905	18	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H){1|N<3>,1|O<2>,2|H<1>,2|O<1>,6|C<3>}	O(CC[6a]C[5])	121.0230	0.000	1	120.4161	0.368	7	120.2579	0.905	18	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(CC[6a]O)(H){1|O<2>,2|H<1>,2|N<3>,2|O<1>,5|C<3>}	O(CC[6a]C[5])	120.4850	0.400	3	120.4161	0.368	7	120.2579	0.905	18	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]2H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CC[6a]O)(H){2|H<1>,2|N<3>,2|O<1>,5|C<3>}	O(CC[6a]C[5])	120.2160	0.000	1	120.2160	0.000	1	120.2579	0.905	18	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]CH)(CC[6a]O)(H){1|N<2>,1|N<3>,4|C<3>}	O(CC[6a]C[5])	119.4980	0.000	1	119.4980	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5a]S[5]2)(C[5]C[5,5a]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5a]S[5]2)(C[5]C[5,5a]CH)(CC[6a]O)(H){1|C<3>,1|N<3>,2|C<4>}	O(CC[6a]C[5])	120.5390	0.000	2	120.5390	0.000	2	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[5]H)(CC[6a]O)(H){1|Fe<10>,1|H<1>,1|N<2>,3|C<3>,4|C<4>}	O(CC[6a]C[5])	120.4900	0.000	1	120.4900	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]CH)(CC[6a]O)(H){1|H<1>,1|S<4>,4|C<3>}	O(CC[6a]C[5])	119.9950	0.127	2	119.9950	0.016	2	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5]2H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5]2H)(CC[6a]O)(H){1|Fe<10>,1|N<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[6a]C[5])	120.5300	0.499	2	120.5300	0.249	2	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H){1|C<4>,1|O<1>,2|H<1>,2|N<3>,4|C<3>}	O(CC[6a]C[5])	120.7890	0.000	1	120.7890	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5,5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5,5]CH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,3|C<3>}	O(CC[6a]C[5])	120.4038	0.443	5	120.4038	0.196	5	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	O(CC[6a]C[5])	120.6677	1.174	7	120.6677	1.379	7	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	O(CC[6a]C[5])	120.5050	0.000	1	120.9028	0.051	5	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[6a]C[5])	121.0023	0.050	4	120.9028	0.051	5	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HO)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]HO)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O(CC[6a]C[5])	119.7890	0.000	1	119.7890	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6a]C[5])	120.7180	0.000	1	120.7180	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	120.8580	0.580	2	120.6152	0.188	5	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	O(CC[6a]C[5])	120.6980	0.000	1	120.6152	0.188	5	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>}	O(CC[6a]C[5])	120.3310	0.358	2	120.6152	0.188	5	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]2H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]2H)(CC[6a]O)(H){1|Fe<10>,1|N<3>,1|O<1>,2|C<3>,2|H<1>,3|C<4>}	O(CC[6a]C[5])	120.4390	0.000	1	120.4390	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	121.0320	0.000	1	121.0320	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]O)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[6a]C[5])	120.9460	0.000	1	120.9460	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6a]C[5])	120.1430	0.545	6	120.1475	1.089	13	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	O(CC[6a]C[5])	119.6965	1.546	4	120.1475	1.089	13	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	O(CC[6a]C[5])	120.7580	1.113	3	120.1475	1.089	13	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	O(CC[6a]C[5])	120.6430	0.000	1	120.6430	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]CH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	O(CC[6a]C[5])	120.3920	0.000	1	120.3920	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[5a]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[5a]H)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<4>,3|C<3>}	O(CC[6a]C[5])	119.1220	0.000	1	119.1220	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,4|C<3>}	O(CC[6a]C[5])	122.0450	0.000	1	120.2424	1.149	5	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	O(CC[6a]C[5])	119.7918	0.422	4	120.2424	1.149	5	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]HH)(CC[6a]O)(H){2|H<1>,3|C<3>}	O(CC[6a]C[5])	120.4000	0.000	1	120.4000	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]C[6a]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]C[6a]H)(CC[6a]O)(H){1|H<1>,2|C<4>,2|O<1>,4|C<3>}	O(CC[6a]C[5])	120.7845	0.264	2	120.7845	0.070	2	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[5]H)(CC[6a]O)(H){1|Fe<10>,2|C<3>,2|H<1>,4|C<4>}	O(CC[6a]C[5])	121.0270	0.000	1	121.0270	0.000	1	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[6a]S[5])(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]C[6a]S[5])(C[5]C[5]HH)(CC[6a]O)(H){1|H<1>,5|C<3>}	O(CC[6a]C[5])	121.0693	0.632	4	121.0693	0.400	4	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]S[5]H)(C[5]C[6a]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]S[5]H)(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	O(CC[6a]C[5])	118.0235	0.367	2	118.0235	0.135	2	120.3988	0.762	67	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]O)(H){2|C<4>,5|H<1>}	O(CC[6a]C[5])	120.0750	0.000	1	120.0750	0.000	1	120.8498	0.663	4	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]S[6]2)(C[5]C[6a]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]S[6]2)(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|H<1>,2|C<4>,3|C<3>}	O(CC[6a]C[5])	120.2190	0.000	1	120.2190	0.000	1	120.8498	0.663	4	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(CC[6a]O)(H){1|C<4>,1|O<1>,2|C<3>}	O(CC[6a]C[5])	121.5140	0.000	1	121.5140	0.000	1	120.8498	0.663	4	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	O(CC[6a]C[5])	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|C<4>,1|N<2>,3|H<1>,5|C<3>}	O(CC[6a]C[5])	121.5910	0.000	1	121.5910	0.000	1	120.8498	0.663	4	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6]2H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(CNO)(H)	O(CC[5]N)	C(C[5]C[5,5,6]2H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(CNO)(H){1|O<2>,3|C<3>,4|C<4>,5|H<1>}	O(CC[5]N)	121.4510	0.361	2	121.4510	0.130	2	121.4510	0.130	2	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(NC[6a]C)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5,5]C[5]H)(NC[6a]C)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]C[5]HH)(CNO)(H){1|N<2>,3|C<3>,4|H<1>}	O(CC[5]N)	120.2730	0.000	1	120.2730	0.000	1	121.5237	2.599	3	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(NC[6a]H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5,5]C[5]H)(NC[6a]H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CNO)(H){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	O(CC[5]N)	120.9550	0.000	1	120.9550	0.000	1	121.5237	2.599	3	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(NC[6a]H)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5,5]C[5]H)(NC[6a]H)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]C[5]HH)(CNO)(H){1|N<2>,3|C<3>,4|H<1>}	O(CC[5]N)	123.3430	0.000	1	123.3430	0.000	1	121.5237	2.599	3	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(NCH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5,6]C[5]H)(NCH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CNO)(H){2|C<4>,5|H<1>}	O(CC[5]N)	121.9460	0.396	2	121.9460	0.157	2	121.3833	1.028	3	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(NHH)(O)	C[5](C[5,6]C[6]2N[5])(C[5]C[5,6]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5,6]C[5]H)(NHH)(O)	C[5](C[5,6]C[6]2N[5])(C[5]C[5,6]HH)(CNO)(H){1|O<1>,4|C<4>,4|H<1>}	O(CC[5]N)	120.2580	0.000	1	120.2580	0.000	1	121.3833	1.028	3	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5,5]C[5a]H)(C[5]C[5]CH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5,5]C[5a]H)(C[5]C[5]CH)(CNO)(H){2|C<3>,2|H<1>,2|N<2>}	O(CC[5]N)	121.7415	0.568	2	121.7415	0.322	2	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H){2|C<3>,2|H<1>}	O(CC[5]N)	121.1140	0.000	1	122.2547	1.301	3	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H){4|H<1>}	O(CC[5]N)	122.8250	0.806	2	122.2547	1.301	3	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CNO)(H){2|C<3>,2|H<1>}	O(CC[5]N)	120.2340	0.000	1	120.2340	0.000	1	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){4|H<1>}	O(CC[5]N)	122.0065	0.560	22	122.0065	0.313	22	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H){1|O<1>,2|C<4>}	O(CC[5]N)	122.8460	0.294	2	122.8460	0.087	2	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(H){1|N<3>,3|H<1>}	O(CC[5]N)	121.7740	2.021	2	121.7740	4.084	2	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HS)(C[5]N[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HS)(C[5]N[5]HH)(CNO)(H){1|C<4>,2|H<1>}	O(CC[5]N)	123.4000	0.000	1	123.4000	0.000	1	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]Si[5]C[5]H)(C[5]C[5]CH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]Si[5]C[5]H)(C[5]C[5]CH)(CNO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]N)	120.6460	0.000	1	120.6460	0.000	1	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NCO)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NCO)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H){2|H<1>}	O(CC[5]N)	123.3220	0.000	1	123.3220	0.000	1	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){2|C<4>,2|H<1>}	O(CC[5]N)	121.7770	0.230	4	121.8276	0.081	9	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){4|H<1>}	O(CC[5]N)	121.8680	0.342	5	121.8276	0.081	9	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NC[6a]H)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NC[6a]H)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CNO)(H){1|C<3>}	O(CC[5]N)	121.6070	0.000	1	121.6070	0.000	1	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CNO)(H){2|H<1>,2|O<2>}	O(CC[5]N)	121.0700	0.124	2	121.0700	0.015	2	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]N)	123.1670	0.000	1	121.3065	6.923	2	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H){2|C<3>,2|H<1>}	O(CC[5]N)	119.4460	0.000	1	121.3065	6.923	2	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CNO)(H){4|H<1>}	O(CC[5]N)	121.8860	0.852	3	121.8860	0.726	3	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H){1|O<2>,2|C<4>}	O(CC[5]N)	121.5880	0.000	1	121.5880	0.000	1	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(NHN)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]2H)(NHN)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CNO)(H){1|C<3>,1|N<2>,1|O<1>,1|S<2>}	O(CC[5]N)	123.0050	0.000	1	123.0050	0.000	1	121.9313	0.704	54	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H){1|S<2>,3|H<1>}	O(CC[5]N)	118.3010	0.000	1	118.3010	0.000	1	120.2059	1.006	8	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H){4|H<1>}	O(CC[5]N)	120.0773	0.402	3	120.0773	0.162	3	120.2059	1.006	8	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H){4|H<1>}	O(CC[5]N)	120.4533	0.478	3	120.4533	0.228	3	120.2059	1.006	8	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NHS)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NHS)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H){4|H<1>}	O(CC[5]N)	121.7540	0.000	1	121.7540	0.000	1	120.2059	1.006	8	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]N[5,5]C[5]H)(NCH)(O)	C[5](N[5,5]C[5]3)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]N[5,5]C[5]H)(NCH)(O)	C[5](N[5,5]C[5]3)(C[5]C[5]HH)(CNO)(H){2|C<3>,8|H<1>}	O(CC[5]N)	122.4570	0.000	1	122.4570	0.000	1	122.4570	0.000	1	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6]Ni)(O)	C[5](N[5]C[5]NiH)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6]Ni)(O)	C[5](N[5]C[5]NiH)(C[5]C[5]HH)(CNO)(H){4|H<1>}	O(CC[5]N)	119.0265	0.177	2	119.0265	0.032	2	119.1071	1.163	44	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]Ni)(O)	C[5](N[5]C[5]NiC)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]Ni)(O)	C[5](N[5]C[5]NiC)(C[5]C[5]HH)(CNO)(H){4|H<1>}	O(CC[5]N)	119.0415	1.043	36	119.0415	1.088	36	119.1071	1.163	44	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]Ni)(O)	C[5](N[5]C[5]NiH)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]Ni)(O)	C[5](N[5]C[5]NiH)(C[5]C[5]HH)(CNO)(H){4|H<1>}	O(CC[5]N)	119.4340	1.218	2	119.4340	1.483	2	119.1071	1.163	44	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCuH)(O)	C[5](N[5]C[5]CuH)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NCuH)(O)	C[5](N[5]C[5]CuH)(C[5]C[5]HH)(CNO)(H){4|H<1>}	O(CC[5]N)	118.2370	1.332	2	118.2370	1.775	2	119.1071	1.163	44	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](N[5]C[5]PtH)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](N[5]C[5]PtH)(C[5]C[5]HH)(CNO)(H){4|H<1>}	O(CC[5]N)	121.2340	0.000	1	121.2340	0.000	1	119.1071	1.163	44	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NNiC)(O)	C[5](N[5]C[5]NiH)(C[5]C[5]HH)(CNO)(H)	O(CC[5]N)	C(C[5]C[5]N[5]H)(NNiC)(O)	C[5](N[5]C[5]NiH)(C[5]C[5]HH)(CNO)(H){4|H<1>}	O(CC[5]N)	120.5900	0.000	1	120.5900	0.000	1	119.1071	1.163	44	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5,5]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(CN[5]O)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(CC[5]N[5])	123.9180	0.000	1	123.9180	0.000	1	123.9180	0.000	1	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]O)(C[5]C[5,6]C[6a]H)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]O)(C[5]C[5,6]C[6a]H)(CN[5]O)(H){1|H<1>,2|O<2>,5|C<3>}	O(CC[5]N[5])	121.4160	0.270	2	121.4160	0.073	2	122.2523	2.135	3	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(N[5]C[5]N[5])(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]HH)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5,6]C[5]H)(N[5]C[5]N[5])(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]HH)(CN[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[5]N[5])	123.9250	0.000	1	123.9250	0.000	1	122.2523	2.135	3	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CN[5]O)(H){1|C<3>,1|O<1>}	O(CC[5]N[5])	122.9100	0.000	1	122.9100	0.000	1	121.2410	1.354	4	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN[5]O)(H){2|H<1>,3|C<3>}	O(CC[5]N[5])	121.0250	0.000	1	121.0250	0.000	1	121.2410	1.354	4	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CN[5]O)(H){1|C<4>,1|O<2>,2|C<3>}	O(CC[5]N[5])	120.8090	0.000	1	120.8090	0.000	1	121.2410	1.354	4	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]O)(H)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]O)(H){1|C<4>,3|C<3>}	O(CC[5]N[5])	120.2200	0.000	1	120.2200	0.000	1	121.2410	1.354	4	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:1:	3:	C[5]-4:N[6]-3:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[6]O)(H)	O(CC[5]N[6])	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[6]O)(H){4|H<1>}	O(CC[5]N[6])	119.3120	0.000	1	119.3120	0.000	1	119.3120	0.000	1	120.6603	2.372	234	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:2:	3:	C[5]-4:C-3:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CCC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC)	O(CC[5]C)	C(C[5]C[5]2O)(CCC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]C)	116.5078	1.593	6	116.5078	2.539	6	116.5078	2.539	6	118.2815	5.155	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN)	O(CC[5]N)	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN){1|C<4>,2|H<1>,3|C<3>}	O(CC[5]N)	118.1895	0.463	2	118.4480	0.308	3	118.7035	0.466	4	118.2815	5.155	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN)	O(CC[5]N)	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN){1|N<3>,3|C<3>}	O(CC[5]N)	118.9650	0.000	1	118.4480	0.308	3	118.7035	0.466	4	118.2815	5.155	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CNO)(CN)	O(CC[5]N)	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CNO)(CN){2|H<1>,3|C<3>}	O(CC[5]N)	119.4700	0.000	1	119.4700	0.000	1	118.7035	0.466	4	118.2815	5.155	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-2:	C-3:	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)(NC)	O(CC[5]N)	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)(NC){2|C<3>}	O(CC[5]N)	120.5550	0.000	1	120.5550	0.000	1	120.5550	0.000	1	118.2815	5.155	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CNO)(OC)	O(CC[5]N)	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CNO)(OC){1|C<4>,1|H<1>}	O(CC[5]N)	121.0360	0.000	1	121.0360	0.000	1	121.6220	0.687	2	118.2815	5.155	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:2:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CNO)(OH)	O(CC[5]N)	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CNO)(OH){1|C<4>,1|H<1>}	O(CC[5]N)	122.2080	0.000	1	122.2080	0.000	1	121.6220	0.687	2	118.2815	5.155	13	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)2	O(CC[5]N)	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)2{2|C<3>}	O(CC[5]N)	121.2915	0.556	8	121.2915	0.309	8	121.2915	0.309	8	121.0285	4.901	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)(NCH)	O(CC[5]N)	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)(NCH){2|C<3>}	O(CC[5]N)	120.6953	0.896	3	120.6953	0.803	3	120.9759	5.834	40	121.0285	4.901	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH)	O(CC[5]N)	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|O<2>}	O(CC[5]N)	122.0048	1.036	4	122.0594	0.820	5	120.9759	5.834	40	121.0285	4.901	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH)	O(CC[5]N)	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH){4|H<1>}	O(CC[5]N)	122.2780	0.000	1	122.0594	0.820	5	120.9759	5.834	40	121.0285	4.901	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	O(CC[5]N)	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	O(CC[5]N)	120.4475	0.911	15	120.4475	0.830	15	120.9759	5.834	40	121.0285	4.901	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(NC[5]H)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH)	O(CC[5]N)	C(C[5]C[5]2N)(NC[5]H)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH){1|O<2>,3|H<1>}	O(CC[5]N)	120.3831	0.810	10	120.3725	0.445	15	120.9759	5.834	40	121.0285	4.901	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(NC[5]H)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH)	O(CC[5]N)	C(C[5]C[5]2N)(NC[5]H)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|N<2>}	O(CC[5]N)	120.3512	0.280	5	120.3725	0.445	15	120.9759	5.834	40	121.0285	4.901	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(NHH)(O)	C[5](C[5]C[5]HH)2(CNO)(NHH)	O(CC[5]N)	C(C[5]C[5]2N)(NHH)(O)	C[5](C[5]C[5]HH)2(CNO)(NHH){4|H<1>}	O(CC[5]N)	127.1770	10.590	2	127.1770	112.140	2	120.9759	5.834	40	121.0285	4.901	48	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:3:4:	3:	C[5]-4:C[6]-3:O-1:	C[5]-4:C[5]-4:C-3:C-4:	C-3:	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3)	O(CC[5]C[6])	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3){1|O<1>,2|H<1>}	O(CC[5]C[6])	119.6600	0.000	1	119.6600	0.000	1	119.6600	0.000	1	119.6600	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO){1|C<3>,3|H<1>}	O(CC[5]N)	121.4665	0.474	2	121.4665	0.225	2	121.4665	0.225	2	120.7725	2.061	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:4:3:	3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CF3)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CF3)(CNO){4|H<1>}	O(CC[5]N)	118.6590	0.000	1	118.6590	0.000	1	118.6590	0.000	1	120.7725	2.061	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:3:1:	4:4:4:3:	3:	C[5]-4:N-3:O-1:	N[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]N[5]C)(NC[6a]Ni)(O)	C[5](N[5]C[5]NiC)(C[5]C[5]HH)(CH3)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5]C)(NC[6a]Ni)(O)	C[5](N[5]C[5]NiC)(C[5]C[5]HH)(CH3)(CNO){4|H<1>}	O(CC[5]N)	121.4980	0.000	1	121.4980	0.000	1	121.4980	0.000	1	120.7725	2.061	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:2:3:3:	3:	C[5]-4:C-4:O-1:	S[5]-3:S[5]-2:C-3:C-3:	C-3:	C(C[5]S[5]2C)(CH3)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO)	O(CC[5]C)	C(C[5]S[5]2C)(CH3)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO){4|H<1>}	O(CC[5]C)	118.5013	1.764	3	118.5013	3.110	3	118.1698	2.484	5	118.1698	2.484	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:2:3:3:	3:	C[5]-4:C-4:O-1:	S[5]-3:S[5]-2:C-3:C-3:	C-3:	C(C[5]S[5]2C)(CH3)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(COO)	O(CC[5]C)	C(C[5]S[5]2C)(CH3)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(COO){4|H<1>}	O(CC[5]C)	117.6725	1.701	2	117.6725	2.892	2	118.1698	2.484	5	118.1698	2.484	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:2:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[5]O[5])(O[5]B[5])(CCCH)(CCO)	O(CC[5]C)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[5]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	O(CC[5]C)	121.3185	1.055	4	121.3185	1.113	4	120.7344	0.572	13	120.4685	0.795	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:2:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO)	O(CC[5]C)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	O(CC[5]C)	120.2403	0.408	4	120.2403	0.166	4	120.7344	0.572	13	120.4685	0.795	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:2:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CC[5]CH)(CCO)	O(CC[5]C)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]N[6]O[5])(O[5]B[5])(CC[5]CH)(CCO){2|C<4>,2|F<1>}	O(CC[5]C)	120.0060	0.000	1	120.0060	0.000	1	120.7344	0.572	13	120.4685	0.795	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:2:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]O[5]N)(O[5]B[5])(CCCH)(CCO)	O(CC[5]C)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]O[5]N)(O[5]B[5])(CCCH)(CCO){2|F<1>}	O(CC[5]C)	120.8265	0.202	4	120.8265	0.041	4	120.7344	0.572	13	120.4685	0.795	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:2:4:3:	3:	C[5]-4:C-4:O-1:	N[5,5]-3:O[5]-2:C-4:C-3:	C-3:	C(C[5]N[5,5]O[5]C)(CH3)(O)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO)	O(CC[5]C)	C(C[5]N[5,5]O[5]C)(CH3)(O)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5]C)	119.6045	0.804	4	119.6045	0.647	4	119.6045	0.647	4	120.4685	0.795	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:H-1:	C-3:	C(C[5]C[5,6a]2H)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6a]2H)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(H){2|H<1>,4|C<3>}	O(CC[5]C)	120.2830	0.000	1	120.2830	0.000	1	120.2830	0.000	1	119.8742	4.378	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-3:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]C)	121.1970	0.372	2	121.1970	0.138	2	121.1970	0.138	2	119.8742	4.378	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:3:1:	3:	C[6]-4:C[5]-4:O-1:	C[5]-3:C[5]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]C)(C[5]C[5]2H)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O)(H)	O(CC[5]C[6])	C(C[6]C[6,6]C[6]C)(C[5]C[5]2H)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O)(H){1|H<1>,2|C<4>}	O(CC[5]C[6])	116.8200	0.000	1	116.8200	0.000	1	116.8200	0.000	1	119.8742	4.378	4	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]2O)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(OC)	O(CC[5]C)	C(C[5]C[5,6a]2O)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)(OC){2|H<1>,4|C<3>}	O(CC[5]C)	116.7630	0.000	1	116.7630	0.000	1	116.7630	0.000	1	118.4180	2.194	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCO)(OH){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]C)	117.0700	0.000	1	117.0700	0.000	1	117.0700	0.000	1	118.4180	2.194	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-3:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]N[5]O)(CH3)(O)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]N[5]O)(CH3)(O)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCO)(OH){1|C<4>,1|O<1>}	O(CC[5]C)	118.5310	0.000	1	118.5310	0.000	1	118.5310	0.000	1	118.4180	2.194	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:3:2:	3:	C[5]-4:C[3]-4:O-1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH)	O(CC[3]C[5])	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH){1|H<1>,1|O<1>,2|C<3>}	O(CC[3]C[5])	119.8630	0.171	2	119.8630	0.029	2	119.8630	0.029	2	118.4180	2.194	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:3:4:	3:	C[5]-4:C[5]-4:O-1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C-3:	C(C[5]C[5,6a]C[5]C)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CCHH)	O(CC[5]2)	C(C[5]C[5,6a]C[5]C)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]2)	118.6280	0.000	1	118.6280	0.000	1	119.4810	1.455	2	119.4810	1.455	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:3:4:	3:	C[5]-4:C[5]-4:O-1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C-3:	C(C[5]C[5,6a]C[5]C)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CH3)	O(CC[5]2)	C(C[5]C[5,6a]C[5]C)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]2)	120.3340	0.000	1	120.3340	0.000	1	119.4810	1.455	2	119.4810	1.455	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]2C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(CCO)	O(CC[5]C)	C(C[5]C[5,6a]2C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(CCO){2|H<1>,4|C<3>}	O(CC[5]C)	117.3450	0.000	1	117.3450	0.000	1	117.8985	0.613	2	119.0863	1.731	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]2C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5,6a]2C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CH3)(CCO){2|H<1>,4|C<3>}	O(CC[5]C)	118.4520	0.000	1	118.4520	0.000	1	117.8985	0.613	2	119.0863	1.731	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]C)	118.2870	1.067	4	118.2870	1.138	4	119.3306	1.889	8	119.0863	1.731	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CH3)(CCO){1|O<1>,1|O<2>,3|C<3>}	O(CC[5]C)	120.9920	0.000	1	120.9920	0.000	1	119.3306	1.889	8	119.0863	1.731	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(CCO){1|H<1>,3|C<3>}	O(CC[5]C)	120.2575	0.733	2	120.2575	0.538	2	119.3306	1.889	8	119.0863	1.731	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCO)	O(CC[5]C)	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCO){1|C<4>,2|C<3>}	O(CC[5]C)	119.9900	0.000	1	119.9900	0.000	1	119.3306	1.889	8	119.0863	1.731	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5])(C[5]O[5]C)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5])(C[5]O[5]C)(CH3)(CCO){1|C<4>,2|C<3>}	O(CC[5]C)	119.5070	0.000	1	119.5070	0.000	1	119.5070	0.000	1	119.0863	1.731	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]SiH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6a]C[5]H)(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]SiH)(CCO)(H){1|H<1>,3|C<3>}	O(CC[5]C)	120.6030	0.000	1	120.6030	0.000	1	120.6030	0.000	1	120.6030	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-3:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCO)(OH){1|H<1>,2|O<2>,3|C<4>}	O(CC[5]C)	119.6660	0.000	1	119.6660	0.000	1	119.6660	0.000	1	119.6660	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:4:3:3:	3:	C[5]-4:C-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)(CC[6a]HH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]O)(CCO)	O(CC[5]C)	C(C[5]C[6a]C[5]2)(CC[6a]HH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]O)(CCO){2|H<1>,4|C<3>}	O(CC[5]C)	120.9800	0.000	1	120.9800	0.000	1	120.9800	0.000	1	119.3868	1.927	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:4:3:3:	3:	C[5]-4:C-4:O-1:	N[5,6]-3:C[5]-4:C-3:C-3:	C-3:	C(C[5]N[5,6]C[5]C)(CH3)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO)	O(CC[5]C)	C(C[5]N[5,6]C[5]C)(CH3)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO){1|C<3>,1|N<2>,4|H<1>}	O(CC[5]C)	120.6020	0.000	1	120.6020	0.000	1	120.6020	0.000	1	119.3868	1.927	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	3:4:3:3:	3:	C[5]-4:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[6a]C[5]2)2(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CC[5]O)	O(CC[5]2)	C(C[5]C[6a]C[5]2)2(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CC[5]O){1|C<4>,2|C<3>,4|H<1>}	O(CC[5]2)	118.4507	0.730	3	118.4507	0.533	3	118.4507	0.533	3	119.3868	1.927	5	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[5]C)	120.5530	0.379	2	120.7385	0.343	4	120.7385	0.343	4	120.5352	2.966	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H){2|C<3>,2|C<4>,3|H<1>}	O(CC[5]C)	120.3120	0.000	1	120.7385	0.343	4	120.7385	0.343	4	120.5352	2.966	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCO)(H){3|H<1>,4|C<4>}	O(CC[5]C)	121.5360	0.000	1	120.7385	0.343	4	120.7385	0.343	4	120.5352	2.966	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(CCHH)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(CCO)(H)	O(CC[5]C)	C(C[5]C[5]O[5]H)(CCHH)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(CCO)(H){1|C<3>}	O(CC[5]C)	121.5320	0.000	1	121.5320	0.000	1	120.3726	5.599	5	120.5352	2.966	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(CCHH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCO)(H)	O(CC[5]C)	C(C[5]C[5]O[5]H)(CCHH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCO)(H){2|C<4>}	O(CC[5]C)	120.0237	3.215	3	120.0237	10.338	3	120.3726	5.599	5	120.5352	2.966	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:	C(C[5]C[5]O[5]H)(CH3)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CCO)(H)	O(CC[5]C)	C(C[5]C[5]O[5]H)(CH3)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CCO)(H){2|C<3>}	O(CC[5]C)	120.2600	0.000	1	120.2600	0.000	1	120.3726	5.599	5	120.5352	2.966	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:2:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:O[5]-2:C-3:O-2:	C-3:	C(C[5]C[5,5]O[5]O)(CHHO)(O)	C[5](C[5,5]C[5,5]C[5]Cl)(O[5]C[5])(CCO)(OC)	O(CC[5]C)	C(C[5]C[5,5]O[5]O)(CHHO)(O)	C[5](C[5,5]C[5,5]C[5]Cl)(O[5]C[5])(CCO)(OC){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	O(CC[5]C)	119.2000	0.000	1	119.2000	0.000	1	119.2000	0.000	1	118.5945	0.733	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:O-2:	C-3:	C(C[5]C[5]O[5]O)(CCCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]O[5]O)(CCCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CCO)(OH){1|C<4>,3|H<1>}	O(CC[5]C)	117.9890	0.000	1	117.9890	0.000	1	117.9890	0.000	1	118.5945	0.733	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5,5]O[5]C)(CH3)(O)	C[5](C[5,5]C[3x5]C[5]H)(O[5]C[5,5])(CCO)2	O(CC[5]C)	C(C[5]C[5,5]O[5]C)(CH3)(O)	C[5](C[5,5]C[3x5]C[5]H)(O[5]C[5,5])(CCO)2{1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(CC[5]C)	120.2155	0.487	2	120.2155	0.237	2	120.2155	0.237	2	120.2565	0.244	6	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCO)(COO)	O(CC[5]C)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCO)(COO){2|C<3>}	O(CC[5]C)	119.9980	0.000	1	119.9980	0.000	1	120.2770	0.325	4	120.2565	0.244	6	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCO)(COO)	O(CC[5]C)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCO)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]C)	120.9250	0.000	1	120.9250	0.000	1	120.2770	0.325	4	120.2565	0.244	6	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CCO)2	O(CC[5]C)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CCO)2{1|H<1>,3|C<3>}	O(CC[5]C)	120.0925	0.640	2	120.0925	0.410	2	120.2770	0.325	4	120.2565	0.244	6	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:3:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-4:O[5]-2:C-3:C-4:	C-3:	C(C[5]C[5]O[5]C)2(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH)	O(CC[5]2)	C(C[5]C[5]O[5]C)2(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH){3|C<3>}	O(CC[5]2)	119.6455	1.637	2	119.6455	2.680	2	119.6455	2.680	2	119.6455	2.680	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:4:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5,5]O[5]C)(CH3)(O)	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CHHN)(CCO)	O(CC[5]C)	C(C[5]C[5,5]O[5]C)(CH3)(O)	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CHHN)(CCO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[5]C)	121.1170	0.000	1	121.1170	0.000	1	121.1170	0.000	1	120.5090	0.739	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:2:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(O[5]P[5])(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5]O[5]C)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(O[5]P[5])(CH3)(CCO){2|C<3>,3|O<2>}	O(CC[5]C)	119.9010	0.000	1	119.9010	0.000	1	119.9010	0.000	1	120.5090	0.739	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]C)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]C)(CCO)(H){1|O<1>,3|H<1>,4|C<4>}	O(CC[5]C)	120.9800	0.000	1	120.9800	0.000	1	120.5520	0.219	3	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)(H){2|H<1>,3|C<4>}	O(CC[5]C)	120.6240	0.000	1	120.6240	0.000	1	120.5520	0.219	3	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]C)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]C)(CCO)(H){3|C<3>}	O(CC[5]C)	120.0520	0.000	1	120.0520	0.000	1	120.5520	0.219	3	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]C)	121.2270	0.000	1	121.2270	0.000	1	120.7207	0.358	6	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]O)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]O)(CCO)(H){2|C<3>,2|H<1>}	O(CC[5]C)	120.8440	0.000	1	120.8440	0.000	1	120.7207	0.358	6	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)(H){1|O<2>,4|C<3>}	O(CC[5]C)	119.6230	0.000	1	119.6230	0.000	1	120.7207	0.358	6	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(H){2|H<1>}	O(CC[5]C)	120.5080	0.000	1	120.5080	0.000	1	120.7207	0.358	6	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CCO)(H){1|C<2>,4|C<3>}	O(CC[5]C)	121.1930	0.000	1	121.1930	0.000	1	120.7207	0.358	6	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)(H){2|C<3>,3|H<1>}	O(CC[5]C)	120.9290	0.000	1	120.9290	0.000	1	120.7207	0.358	6	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(CCHH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]N[5]H)(CCHH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCO)(H){1|O<1>}	O(CC[5]C)	120.7740	0.000	1	120.7740	0.000	1	120.2256	3.582	7	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCO)(H){2|C<3>}	O(CC[5]C)	118.9850	0.000	1	118.9850	0.000	1	120.2256	3.582	7	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[5]C[6]H)(N[5]C[5]S)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[5]C[6]H)(N[5]C[5]S)(CCO)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(CC[5]C)	118.4540	0.000	1	118.4540	0.000	1	120.2256	3.582	7	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H){1|O<1>,2|C<3>,3|H<1>}	O(CC[5]C)	120.2480	0.000	1	119.1655	2.344	2	120.2256	3.582	7	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H){1|O<2>,2|C<3>,3|H<1>}	O(CC[5]C)	118.0830	0.000	1	119.1655	2.344	2	120.2256	3.582	7	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCO)(H){2|C<4>}	O(CC[5]C)	121.6760	0.000	1	121.6760	0.000	1	120.2256	3.582	7	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(CHHS)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]N[5]H)(CHHS)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCO)(H){4|H<1>}	O(CC[5]C)	123.3590	0.000	1	123.3590	0.000	1	120.2256	3.582	7	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C[6]-4:O-1:	C[5,5]-4:C[5]-3:C-3:Br-1:	C-3:	C(C[5]C[5,5]C[5]Br)(C[6]C[6,6]C[6]H)(O)	C[5](C[5,5]C[3x5]O[5]H)(C[5]N[5,5]O)(CC[6]O)(Br)	O(CC[5]C[6])	C(C[5]C[5,5]C[5]Br)(C[6]C[6,6]C[6]H)(O)	C[5](C[5,5]C[3x5]O[5]H)(C[5]N[5,5]O)(CC[6]O)(Br){1|C<3>,1|O<2>,2|C<4>}	O(CC[5]C[6])	118.4557	0.853	3	118.4557	0.727	3	118.4557	0.727	3	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C[6]-4:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6]C[5,6]C[6]H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[6]O)(H)	O(CC[5]C[6])	C(C[5]C[5,5]C[5]H)(C[6]C[5,6]C[6]H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[6]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[5]C[6])	117.2020	0.000	1	117.2020	0.000	1	117.2020	0.000	1	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]2H)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6]O)(H)	O(CC[5]C[6])	C(C[6]C[5,6]2H)(C[5]C[5]2H)(O)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6]O)(H){1|H<1>,1|O<1>}	O(CC[5]C[6])	119.7593	0.663	3	119.7593	0.440	3	119.7593	0.440	3	119.9742	2.072	23	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCO)(OC)	O(CC[5]C)	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCO)(OC){1|C<4>,1|O<2>}	O(CC[5]C)	120.4993	1.299	4	120.4993	1.689	4	119.4010	3.211	7	119.6739	3.532	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)(OH){1|C<3>,1|O<1>}	O(CC[5]C)	119.0450	0.000	1	119.0450	0.000	1	119.4010	3.211	7	119.6739	3.532	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(OH){1|C<4>,1|H<1>}	O(CC[5]C)	118.1240	0.000	1	118.1240	0.000	1	119.4010	3.211	7	119.6739	3.532	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]O[5]CO)(C[5]C[5]C)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]2O)(CH3)(O)	C[5](C[5]O[5]CO)(C[5]C[5]C)(CCO)(OH){1|C<4>}	O(CC[5]C)	116.6410	0.000	1	116.6410	0.000	1	119.4010	3.211	7	119.6739	3.532	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:2:	3:	C[5]-4:C[6]-4:O-1:	C[5,5]-4:C[5]-3:C-3:O-2:	C-3:	C(C[5]C[5,5]C[5]O)(C[6]C[6,6]C[6]H)(O)	C[5](C[5,5]C[3x5]O[5]H)(C[5]N[5,5]O)(CC[6]O)(OH)	O(CC[5]C[6])	C(C[5]C[5,5]C[5]O)(C[6]C[6,6]C[6]H)(O)	C[5](C[5,5]C[3x5]O[5]H)(C[5]N[5,5]O)(CC[6]O)(OH){1|C<3>,1|O<2>,2|C<4>}	O(CC[5]C[6])	121.2510	0.241	3	121.2510	0.058	3	121.2510	0.058	3	119.6739	3.532	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:2:	3:	C[5]-4:C[6]-4:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]2C)(C[6]C[6]2H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CN)	O(CC[5]C[6])	C(C[5]C[5]2C)(C[6]C[6]2H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CN){3|H<1>}	O(CC[5]C[6])	116.8530	0.000	1	116.8530	0.000	1	116.8530	0.000	1	119.6739	3.532	11	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:N-3:C-3:	C-3:	C(C[5]C[5]2N)(CH3)(O)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2N)(CH3)(O)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO){1|C<4>}	O(CC[5]C)	120.6650	0.000	1	120.6650	0.000	1	120.6650	0.000	1	120.0400	0.781	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:3:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:	C(C[5]C[5]N[5]C)(CH3)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO)	O(CC[5]C)	C(C[5]C[5]N[5]C)(CH3)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO){1|H<1>,2|C<3>}	O(CC[5]C)	119.4150	0.000	1	119.4150	0.000	1	119.4150	0.000	1	120.0400	0.781	2	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO){1|H<1>,1|O<2>,2|C<4>}	O(CC[5]C)	125.5910	0.000	1	125.5910	0.000	1	123.2000	8.202	3	121.8192	5.885	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(CC[5]C)	123.9830	0.000	1	123.9830	0.000	1	123.2000	8.202	3	121.8192	5.885	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(CH3)(O)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]C)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CH3)(O)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]C)(CH3)(CCO){1|H<1>,4|C<4>}	O(CC[5]C)	120.0260	0.000	1	120.0260	0.000	1	123.2000	8.202	3	121.8192	5.885	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CC[3]CH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CC[3]CH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO){1|C<4>,1|H<1>,1|O<2>}	O(CC[5]C)	125.2160	0.219	2	125.2160	0.048	2	121.3590	5.088	9	121.8192	5.885	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CCO){4|H<1>}	O(CC[5]C)	120.1790	0.000	2	120.1790	0.000	2	121.3590	5.088	9	121.8192	5.885	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CCO){4|H<1>}	O(CC[5]C)	120.3160	0.000	1	120.3160	0.000	1	121.3590	5.088	9	121.8192	5.885	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(CCO){1|C<3>,2|H<1>}	O(CC[5]C)	119.7910	0.000	1	119.7910	0.000	1	121.3590	5.088	9	121.8192	5.885	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO){2|H<1>}	O(CC[5]C)	120.0370	0.000	1	120.0370	0.000	1	121.3590	5.088	9	121.8192	5.885	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(CCO){2|H<1>}	O(CC[5]C)	119.6950	0.000	1	119.6950	0.000	1	121.3590	5.088	9	121.8192	5.885	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CHHN)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CHHN)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CCO){2|C<4>,2|H<1>}	O(CC[5]C)	121.6020	0.000	1	121.6020	0.000	1	121.3590	5.088	9	121.8192	5.885	12	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,5,6,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]C[5,6,6]HS)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]C[5,6,6]HS)(CCO)(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	O(CC[5]C)	121.6710	0.000	1	121.6710	0.000	1	122.3260	0.495	3	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,5,6,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5,6,6]C[5]H)(CCCO)(O)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]C[5,6,6]HO)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5,6,6]C[5]H)(CCCO)(O)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]C[5,6,6]HO)(CCO)(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	O(CC[5]C)	122.6535	0.589	2	122.6535	0.347	2	122.3260	0.495	3	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]2H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(CCO)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O(CC[5]C)	120.8920	0.000	1	120.8920	0.000	1	120.8005	0.017	2	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]2H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]2H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CCO)(H){2|H<1>,2|N<3>,2|O<1>,5|C<3>}	O(CC[5]C)	120.7090	0.000	1	120.7090	0.000	1	120.8005	0.017	2	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CC[6]HH)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CO)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CC[6]HH)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CO)(CCO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(CC[5]C)	121.9520	0.397	4	121.9520	0.158	4	121.8882	0.220	9	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[3x5,6]C[5]O)(C[5]C[5,6]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[3x5,6]C[5]O)(C[5]C[5,6]HH)(CCO)(H){1|C<3>,2|H<1>,4|C<4>}	O(CC[5]C)	121.8390	0.000	1	121.8390	0.000	1	121.8882	0.220	9	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(CCO)(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	O(CC[5]C)	122.5240	0.000	1	122.5240	0.000	1	121.8882	0.220	9	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(CCO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]C)	121.6760	0.000	1	121.6760	0.000	1	121.8882	0.220	9	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]C[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]C[5]H)(CCO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[5]C)	122.1320	0.000	1	122.1320	0.000	1	121.8882	0.220	9	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CHHN)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CHHN)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCO)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,5|H<1>}	O(CC[5]C)	121.0150	0.000	1	121.0150	0.000	1	121.8882	0.220	9	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]2H)(CH3)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5,6]O[5,6]C[6]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]2H)(CH3)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5,6]O[5,6]C[6]H)(CCO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[5]C)	120.6350	0.000	1	120.6350	0.000	1	120.6350	0.000	1	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[5]C)	121.1630	0.460	2	121.1630	0.211	2	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	O(CC[5]C)	122.8230	0.000	1	122.8230	0.000	1	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[5]C)	122.6820	0.000	1	122.6820	0.000	1	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[5]C)	120.7930	0.000	1	120.7930	0.000	1	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,4|H<1>}	O(CC[5]C)	122.3370	0.000	1	121.7574	0.824	20	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]C)	121.6377	0.323	3	121.7574	0.824	20	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,2|O<2>,3|H<1>}	O(CC[5]C)	120.7545	0.303	2	121.7574	0.824	20	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	O(CC[5]C)	121.8849	0.990	14	121.7574	0.824	20	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H){2|C<4>,5|H<1>}	O(CC[5]C)	121.5760	0.000	1	122.3875	1.317	2	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H){3|C<4>,4|H<1>}	O(CC[5]C)	123.1990	0.000	1	122.3875	1.317	2	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[5]C)	121.2600	0.000	1	122.5977	1.482	3	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H){3|C<4>,4|H<1>}	O(CC[5]C)	123.2665	0.530	2	122.5977	1.482	3	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(CCO)(H){1|H<1>,4|C<4>}	O(CC[5]C)	122.4950	0.000	1	122.4950	0.000	1	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(CCO)(H){2|H<1>,6|C<3>}	O(CC[5]C)	121.3240	0.337	2	121.3240	0.113	2	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	O(CC[5]C)	123.9095	0.706	4	123.9095	0.499	4	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[5]C)	123.3840	0.000	1	123.3840	0.000	1	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CSeHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CSeHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	O(CC[5]C)	121.8560	0.000	1	121.8560	0.000	1	122.1118	1.197	39	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-1:	C-3:	C(C[5]C[5,6]C[5]O)(CClHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(O)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CClHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(O){2|C<4>,5|H<1>}	O(CC[5]C)	122.6270	0.000	1	122.6270	0.000	1	122.6270	0.000	1	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:Br-1:	C-3:	C(C[5]C[5]2Br)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(Br)	O(CC[5]C)	C(C[5]C[5]2Br)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(Br){4|H<1>}	O(CC[5]C)	118.9560	0.000	1	118.9560	0.000	1	118.9560	0.000	1	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:Cl-1:	C-3:	C(C[5]C[5]2Cl)(CHHO)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]OO)(CCO)(Cl)	O(CC[5]C)	C(C[5]C[5]2Cl)(CHHO)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]OO)(CCO)(Cl){2|C<4>,2|H<1>}	O(CC[5]C)	121.1850	0.000	1	121.1850	0.000	1	121.1850	0.000	1	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CBrCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CBrCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	O(CC[5]C)	121.7305	0.852	2	121.7305	0.726	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CC3)(O)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CC3)(O)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CCO)(H){1|H<1>,3|C<4>}	O(CC[5]C)	121.4165	0.640	2	121.4165	0.410	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	O(CC[5]C)	119.3110	0.000	1	119.3110	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCCH)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CCO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[5]C)	119.0705	0.896	2	119.0705	0.803	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCCO)(O)	C[5](C[5]C[5]CH)2(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCCO)(O)	C[5](C[5]C[5]CH)2(CCO)(H){4|H<1>}	O(CC[5]C)	122.0690	0.000	1	122.0690	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]C)	120.0517	0.543	3	120.0517	0.295	3	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]C)	122.1650	0.000	1	120.7771	0.670	7	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	O(CC[5]C)	120.5458	0.596	6	120.7771	0.670	7	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCO)(H){1|S<4>,2|H<1>}	O(CC[5]C)	122.1250	0.000	1	122.1250	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCO)(H){2|H<1>}	O(CC[5]C)	121.7530	0.681	5	121.7530	0.464	5	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]ReC)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[5]ReC)(C[5]C[5]HH)(CCO)(H){1|C<3>,2|H<1>}	O(CC[5]C)	120.2330	0.000	1	120.2330	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CCO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[5]C)	119.4930	0.000	1	119.4930	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]B[5x3,6x5,20x6]HH)(C[5]C[5x3,6x5,20x6]HN)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]B[5x3,6x5,20x6]HH)(C[5]C[5x3,6x5,20x6]HN)(CCO)(H){1|C<6>,5|B<6>}	O(CC[5]C)	121.5160	0.000	1	121.5160	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCO)(H){1|C<4>,2|C<3>}	O(CC[5]C)	121.7470	0.000	1	121.7470	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HO)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HO)(CCO)(H){2|H<1>,2|O<2>}	O(CC[5]C)	120.6740	0.000	1	120.6740	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]C[5a]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]C[5a]H)(CCO)(H){6|C<3>}	O(CC[5]C)	121.3100	0.901	2	121.3100	0.812	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(CCO)(H){2|C<3>}	O(CC[5]C)	120.9220	0.000	1	120.9220	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)(H){2|C<3>}	O(CC[5]C)	121.2000	0.000	1	121.2000	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCO)(H){1|C<3>,2|H<1>}	O(CC[5]C)	119.9440	0.000	2	119.9440	0.000	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CH)2(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]CH)2(CCO)(H){1|C<4>,3|H<1>}	O(CC[5]C)	122.3120	0.000	1	122.3120	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]ReH)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]ReH)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]C)	122.6520	0.000	1	122.3250	0.214	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]ReH)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[5]ReH)(C[5]C[5]HH)(CCO)(H){1|C<3>,2|C<4>}	O(CC[5]C)	121.9980	0.000	1	122.3250	0.214	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H){2|H<1>,5|C<3>}	O(CC[5]C)	121.6670	0.000	1	121.9525	0.163	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCO)(H){5|C<3>}	O(CC[5]C)	122.2380	0.000	1	121.9525	0.163	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]C)	121.7210	0.000	2	121.7210	0.000	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCO)(H){1|H<1>,4|C<3>}	O(CC[5]C)	121.6405	0.667	2	121.6405	0.445	2	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(CCO)(H){2|H<1>,3|C<3>}	O(CC[5]C)	119.4300	0.000	1	119.4300	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)(H){1|C<4>,3|C<3>}	O(CC[5]C)	120.9540	0.000	1	120.9540	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]ReH)(CCO)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]ReH)(CCO)(H){1|C<4>,2|C<3>}	O(CC[5]C)	122.5860	0.000	1	122.5860	0.000	1	121.0884	1.083	47	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[5]C[5]2Fe)(O)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[6a]H)(CC[5]O)(H)	O(CC[5]2)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2Fe)(O)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[6a]H)(CC[5]O)(H){1|H<1>,1|N<2>,2|C<4>,5|C<3>}	O(CC[5]2)	120.5890	0.655	2	120.5890	0.429	2	121.0468	0.400	5	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[5]C[5]2Fe)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(CC[5]O)(H)	O(CC[5]2)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2Fe)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(CC[5]O)(H){1|C<4>,1|N<2>,2|H<1>,5|C<3>}	O(CC[5]2)	121.6310	0.074	2	121.6310	0.005	2	121.0468	0.400	5	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[5]C[5]2Fe)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[5]O)(H)	O(CC[5]2)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2Fe)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[5]O)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]2)	120.7940	0.000	1	120.7940	0.000	1	121.0468	0.400	5	121.5387	1.260	109	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,5a]C[5,5]H)(C[5]C[5]HH)(CCO)(CN)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,5a]C[5,5]H)(C[5]C[5]HH)(CCO)(CN){1|C<4>,1|N<3>,2|C<3>}	O(CC[5]C)	119.3042	0.661	4	119.3042	0.437	4	119.4380	0.417	5	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5,5]C[5]C)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(CCO)(CN)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(CCO)(CN){1|C<2>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]C)	119.9730	0.000	1	119.9730	0.000	1	119.4380	0.417	5	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CClHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CClHH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){2|C<4>,5|H<1>}	O(CC[5]C)	122.1030	0.608	2	122.1030	0.370	2	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]C)	120.4350	0.000	1	121.3035	1.101	4	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH){2|C<4>,5|H<1>}	O(CC[5]C)	121.5930	1.072	3	121.3035	1.101	4	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){2|C<4>,5|H<1>}	O(CC[5]C)	122.0720	0.000	1	122.0720	0.000	1	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OC)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OC){2|C<4>,5|H<1>}	O(CC[5]C)	120.2657	0.775	3	120.2657	0.601	3	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]C)	120.6420	0.000	1	121.1829	0.542	7	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,2|O<2>,3|H<1>}	O(CC[5]C)	120.3270	0.000	1	121.1829	0.542	7	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,5|H<1>}	O(CC[5]C)	121.4622	0.678	5	121.1829	0.542	7	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]C)	122.5870	0.000	1	122.7161	0.410	7	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){2|C<4>,5|H<1>}	O(CC[5]C)	122.7377	0.699	6	122.7161	0.410	7	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]C)	123.0245	1.634	2	123.5618	1.396	5	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH){2|C<4>,5|H<1>}	O(CC[5]C)	123.9200	0.988	3	123.5618	1.396	5	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]C)	122.4750	0.000	1	122.5717	0.349	3	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,5|H<1>}	O(CC[5]C)	122.6200	0.827	2	122.5717	0.349	3	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(OH){2|C<4>,5|H<1>}	O(CC[5]C)	122.7080	0.095	2	122.7080	0.009	2	122.0742	1.519	34	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:	C(C[5]C[5]2C)(CC3)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(CN)	O(CC[5]C)	C(C[5]C[5]2C)(CC3)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(CN){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]C)	117.2040	0.000	1	117.2040	0.000	1	117.2040	0.000	1	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC)	O(CC[5]C)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC){1|C<4>,1|H<1>,2|O<2>}	O(CC[5]C)	119.8170	1.109	3	118.8836	2.166	9	118.8098	2.300	16	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC)	O(CC[5]C)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]C)	118.4168	1.480	6	118.8836	2.166	9	118.8098	2.300	16	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH){1|C<4>,1|H<1>,2|O<2>}	O(CC[5]C)	117.1580	0.000	1	118.2527	0.927	3	118.8098	2.300	16	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]C)	118.8000	0.236	2	118.2527	0.927	3	118.8098	2.300	16	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CCO)(OC)	O(CC[5]C)	C(C[5]C[5]2O)(CCCH)(O)	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CCO)(OC){2|C<4>,2|H<1>,3|O<2>}	O(CC[5]C)	122.2780	0.000	1	122.2780	0.000	1	118.8098	2.300	16	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CC[5]CO)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]2O)(CC[5]CO)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]C)	117.9620	0.535	2	117.9620	0.286	2	118.8098	2.300	16	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[5]C[5]2O)(CC[6]HO)(O)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CCO)(OH)	O(CC[5]C)	C(C[5]C[5]2O)(CC[6]HO)(O)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CCO)(OH){1|O<1>,2|H<1>}	O(CC[5]C)	118.0440	0.000	1	118.0440	0.000	1	118.8098	2.300	16	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:2:	3:	C[6]-4:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]C)(C[5]C[5]2O)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(OC)	O(CC[5]C[6])	C(C[6]C[5,6]C[6]C)(C[5]C[5]2O)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(OC){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]C[6])	116.8570	0.000	1	116.8570	0.000	1	116.8570	0.000	1	120.7496	4.330	57	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:3:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(CH3)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(CCO)2	O(CC[5]C)	C(C[5]C[5,6]C[5]C)(CH3)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(CCO)2{1|C<4>,2|C<3>,3|H<1>}	O(CC[5]C)	122.0740	0.492	3	122.0740	0.243	3	122.0740	0.243	3	121.5991	1.303	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:3:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C[6a]-3:C-3:	C-3:	C(C[5]C[5,6]C[6a]C[5])(CH3)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(C[6a]C[6a]2)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[6a]C[5])(CH3)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(C[6a]C[6a]2)(CCO){4|C<3>,5|H<1>}	O(CC[5]C)	121.9130	0.629	2	121.9130	0.396	2	121.9130	0.396	2	121.5991	1.303	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO)	O(CC[5]C)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]C)	121.3560	0.000	1	122.0740	1.031	2	122.0740	1.031	2	121.5991	1.303	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO)	O(CC[5]C)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O(CC[5]C)	122.7920	0.000	1	122.0740	1.031	2	122.0740	1.031	2	121.5991	1.303	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:	C(C[5]C[5]2N)(CH3)(O)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH)	O(CC[5]C)	C(C[5]C[5]2N)(CH3)(O)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH){1|H<1>,1|O<2>}	O(CC[5]C)	118.9400	0.000	1	118.9400	0.000	1	118.9400	0.000	1	121.5991	1.303	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:3:	3:	C[5]-4:C[6]-4:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:	C(C[5]C[5]2C)(C[6]C[6]2C)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(COO)	O(CC[5]C[6])	C(C[5]C[5]2C)(C[6]C[6]2C)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(COO){1|H<1>,3|C<4>}	O(CC[5]C[6])	121.2560	0.000	1	121.2560	0.000	1	121.2560	0.000	1	121.5991	1.303	9	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:3:4:	3:	C[3]-4:C[5]-4:O-1:	C[5]-4:C[5]-4:C-3:C-4:	C-3:	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO)	O(CC[3]C[5])	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO){1|O<2>,3|H<1>}	O(CC[3]C[5])	120.5060	0.000	1	120.5060	0.000	1	120.5060	0.000	1	120.5060	0.000	1	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]C)	120.4520	0.031	2	120.4520	0.001	2	121.1107	0.336	9	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]C)	121.0700	0.000	1	121.0700	0.000	1	121.1107	0.336	9	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCHH)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCHH)(CCO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	O(CC[5]C)	121.4855	0.384	2	121.4855	0.147	2	121.1107	0.336	9	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	O(CC[5]C)	120.3130	0.000	1	120.3130	0.000	1	121.1107	0.336	9	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5]C)	121.4605	0.105	2	121.4605	0.011	2	121.1107	0.336	9	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO){3|C<4>,4|H<1>}	O(CC[5]C)	121.8170	0.000	1	121.8170	0.000	1	121.1107	0.336	9	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(CCCH)(O)	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5]C)(CCCH)(O)	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO){2|C<4>,4|H<1>}	O(CC[5]C)	120.4590	0.000	1	120.4590	0.000	1	120.7620	0.184	2	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5,6]C[5]C)(CH3)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5]C)(CH3)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(CCO){2|C<3>,3|H<1>}	O(CC[5]C)	121.0650	0.000	1	121.0650	0.000	1	120.7620	0.184	2	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CC3)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CC3)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO){1|C<3>,3|H<1>}	O(CC[5]C)	119.7410	0.102	4	119.7410	0.010	4	119.8615	0.525	6	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CC[5]HH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CC[5]HH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO){1|O<1>}	O(CC[5]C)	119.0030	0.000	1	119.0030	0.000	1	119.8615	0.525	6	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122
930	474	863	0:SP2_SP2_SP3	C	C[5]	O	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO)	O(CC[5]C)	C(C[5]C[5]2C)(CH3)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO){1|O<1>,2|H<1>}	O(CC[5]C)	121.2020	0.000	1	121.2020	0.000	1	119.8615	0.525	6	120.6288	0.697	17	122.6491	7.551	4136	122.7471	7.444	5122