956	474	727	0:SP2_SP2_SP3	N	C[5]	C[5a]	3:4:1:	3:3:3:2:	3:3:3:	C[5a]-3:C[5]-4:H-1:	C[5,6a]-3:N[5]-3:N-3:N-2:	C[5a,6a]-3:N[5a]-3:N-3:	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Cd)(NC[5a]H)(NC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Cd)(NC[5a]H)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5]H){1|H<1>,1|N<2>,2|C<3>}	130.1255	0.518	2	130.1255	0.269	2	130.1255	0.269	2	130.1255	0.269	2	124.9860	18.439	6	124.9860	18.439	6
956	474	727	0:SP2_SP2_SP3	N	C[5]	C[5a]	3:4:1:	4:4:3:1:	2:2:3:	C[5a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NC[5a]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NC[5a]H)(H){1|O<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){1|C<4>,1|H<1>}	119.4770	0.000	1	119.4770	0.000	1	119.4770	0.000	1	119.4770	0.000	1	124.9860	18.439	6	124.9860	18.439	6
956	474	727	0:SP2_SP2_SP3	N	C[5]	C[5a]	3:4:1:	4:4:3:1:	3:2:3:	C[5a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)2(NC[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NC[5]H)	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)2(NC[5a]H)(H){4|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NC[5]H){4|C<3>}	123.2630	1.030	2	123.2630	1.060	2	123.2630	1.060	2	123.2630	1.060	2	124.9860	18.439	6	124.9860	18.439	6
956	474	727	0:SP2_SP2_SP3	N	C[5]	C[5a]	4:3:1:	4:4:3:1:	3:2:3:	C[5]-4:C[5a]-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NC[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[5]H)	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NC[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[5]H){2|H<1>}	123.6620	0.000	1	123.6620	0.000	1	123.6620	0.000	1	123.6620	0.000	1	124.9860	18.439	6	124.9860	18.439	6
956	474	727	0:SP3_SP2_SP3	N	C[5]	C[5a]	4:3:1:	3:2:3:1:	2:2:3:	C[5]-4:C[5a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[5a]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){2|H<1>}	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1
956	474	762	0:SP2_SP2_SP3	N	C[5]	C[6]	4:3:1:	3:3:3:1:	3:3:3:	C[5]-4:C[6]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N[6]-3:C[6]-3:N-3:	N(C[5]C[5,6a]N[5]H)(C[6]C[6]N[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[6]H)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[5]H)	N(C[5]C[5,6a]N[5]H)(C[6]C[6]N[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[6]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[5]H){1|C<3>,1|H<1>,1|N<3>}	123.1720	0.000	1	123.1720	0.000	1	123.1720	0.000	1	123.1720	0.000	1	123.1730	14.857	3	123.1730	14.857	3
956	474	762	0:SP2_SP2_SP3	N	C[5]	C[6]	4:3:1:	4:4:3:3:	3:3:3:	C[5]-4:C[6]-3:H-1:	C[5]-4:C[5]-4:N-3:N-3:	C[6]-3:C[6]-3:N-3:	N(C[5]C[5]2N)(C[6]C[6]2)(H)	C[5](C[5]C[5]HH)2(NC[6]H)2	C[6](C[6]C[6]N[6])(C[6]C[6]H)(NC[5]H)	N(C[5]C[5]2N)(C[6]C[6]2)(H)	C[5](C[5]C[5]HH)2(NC[6]H)2{4|H<1>}	C[6](C[6]C[6]N[6])(C[6]C[6]H)(NC[5]H){1|Re<6>,1|H<1>,1|N<3>,2|C<3>}	123.1735	5.451	2	123.1735	29.714	2	123.1735	29.714	2	123.1735	29.714	2	123.1730	14.857	3	123.1730	14.857	3
956	474	770	0:SP2_SP2_SP3	N	C[5]	B	4:4:3:	4:4:3:1:	3:4:4:	C[5]-4:C-4:B-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:C-4:	N(C[5]C[5]2H)(CCCH)(BCC)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NBC)(H)	B(NC[5]C)(CCCH)(CCHN)	N(C[5]C[5]2H)(CCCH)(BCC)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NBC)(H){1|C<4>,1|N<3>,2|H<1>}	B(NC[5]C)(CCCH)(CCHN)	124.9770	0.594	2	124.9770	0.353	2	124.9770	0.353	2	124.9770	0.353	2	124.9770	0.353	2	124.9770	0.353	2
956	474	813	0:SP3_SP2_SP3	N	C[5]	N[5a]	3:4:1:	4:3:3:3:	3:2:3:	N[5a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:N-3:C-3:	C[5a]-3:N[5a]-2:N-3:	N(N[5a]C[5a]N[5a])(C[5]C[5]2C)(H)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(NC[5]H)	N(N[5a]C[5a]N[5a])(C[5]C[5]2C)(H)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO){1|C<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(NC[5]H){1|C<3>,1|C<4>}	115.9450	0.000	1	115.9450	0.000	1	115.9450	0.000	1	115.9450	0.000	1	115.9450	0.000	1	115.9450	0.000	1
956	474	863	0:SP2_SP2_SP3	N	C[5,5,6]	O	4:1:1:	4:2:3:3:	3:	C[5,5,6]-4:O-1:O-1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:N-3:	N-3:	N(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(O)2	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]C[5,6]H)(NOO)	O(NC[5,5,6]O)	N(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(O)2	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]C[5,6]H)(NOO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(NC[5,5,6]O)	117.3628	2.075	4	117.3628	4.307	4	117.3628	4.307	4	117.3628	4.307	4	117.3628	4.307	4	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:3:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,6a]-3:C[3,5,5]-4:N-3:	N-3:	N(C[5,5]C[3,5,5]C[5,6a]2)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(NOO)	O(NC[5,5]O)	N(C[5,5]C[3,5,5]C[5,6a]2)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(NOO){3|H<1>,5|C<3>}	O(NC[5,5]O)	117.5875	1.829	2	117.5875	3.346	2	117.5875	3.346	2	117.5875	3.346	2	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:C[5,5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]2)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]N[5]H)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]2)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]N[5]H)(NOO){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	O(NC[5,5]O)	117.7572	1.860	4	117.7572	3.461	4	117.7572	3.461	4	117.7392	1.877	30	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){1|S<4>,2|H<1>,5|C<3>}	O(NC[5,5]O)	117.5455	1.907	2	117.8019	1.316	12	117.7365	1.762	26	117.7392	1.877	30	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){1|S<4>,3|H<1>,4|C<3>}	O(NC[5,5]O)	117.8000	0.264	2	117.8019	1.316	12	117.7365	1.762	26	117.7392	1.877	30	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){2|C<2>,3|C<3>,3|H<1>}	O(NC[5,5]O)	117.8665	1.231	8	117.8019	1.316	12	117.7365	1.762	26	117.7392	1.877	30	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(NOO){2|H<1>,4|C<3>}	O(NC[5,5]O)	117.9745	0.528	2	117.9745	0.279	2	117.7365	1.762	26	117.7392	1.877	30	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(NOO){1|C<4>,1|S<4>,3|H<1>,5|C<3>}	O(NC[5,5]O)	117.6265	1.235	2	117.6265	1.526	2	117.7365	1.762	26	117.7392	1.877	30	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]HH)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]HH)(NOO){1|C<4>,2|C<3>,3|H<1>}	O(NC[5,5]O)	118.3500	0.264	2	118.3500	0.070	2	117.7365	1.762	26	117.7392	1.877	30	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){1|S<4>,3|C<3>,3|H<1>}	O(NC[5,5]O)	117.2465	0.019	2	117.5773	0.323	4	117.7365	1.762	26	117.7392	1.877	30	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){2|H<1>,2|S<4>,3|C<3>}	O(NC[5,5]O)	117.9080	0.730	2	117.5773	0.323	4	117.7365	1.762	26	117.7392	1.877	30	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	3:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NOO){1|N<2>,2|H<1>,4|C<3>}	O(NC[5,5]O)	117.3285	2.889	4	117.3285	8.344	4	117.7365	1.762	26	117.7392	1.877	30	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	4:2:3:3:	3:	C[5,5]-4:O-1:O-1:	C[5,5]-4:O[5]-2:C[5]-3:N-3:	N-3:	N(C[5,5]C[5,5]C[5]O[5])(O)2	C[5,5](C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(C[5]C[5]H)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,5]C[5]O[5])(O)2	C[5,5](C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(C[5]C[5]H)(NOO){1|H<1>,4|C<3>}	O(NC[5,5]O)	117.3765	1.375	2	117.3765	1.892	2	117.3765	1.892	2	117.3765	1.892	2	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	4:3:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,6]-4:C[5,6a]-3:C[5,5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5,6])(O)2	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5,6])(O)2	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(NOO){1|C<4>,1|H<1>,1|S<4>,5|C<3>}	O(NC[5,5]O)	117.5685	0.450	2	117.5685	0.203	2	117.5685	0.203	2	117.5685	0.203	2	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	4:4:2:3:	3:	C[5,5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:O[5]-2:N-3:	N-3:	N(C[5,5]C[5,5]C[5]O[5])(O)2	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]N[5]H)(O[5]C[5,6a])(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,5]C[5]O[5])(O)2	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]N[5]H)(O[5]C[5,6a])(NOO){2|H<1>,5|C<3>}	O(NC[5,5]O)	117.6135	2.480	2	117.6135	6.150	2	117.6135	6.150	2	117.6135	6.150	2	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,5]	O	4:1:1:	4:4:4:3:	3:	C[5,5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,5]C[5]2)(O)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]C[6]H)(C[5]C[5]HH)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,5]C[5]2)(O)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]C[6]H)(C[5]C[5]HH)(NOO){3|C<4>,4|H<1>}	O(NC[5,5]O)	118.7495	0.111	2	118.7495	0.012	2	118.7495	0.012	2	118.7495	0.012	2	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	O(NC[5,5]O)	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){1|S<4>,3|C<3>,3|H<1>}	O(NC[5,5]O)	118.2890	0.000	1	118.2890	0.000	1	118.2890	0.000	1	118.2890	0.000	1	117.7624	1.719	41	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6,6]	O	4:1:1:	4:3:4:3:	3:	C[5,6,6]-4:O-1:O-1:	C[5,6,6]-4:C[5,6a]-3:C[3x6]-4:N-3:	N-3:	N(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(O)2	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(NOO)	O(NC[5,6,6]O)	N(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(O)2	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(NOO){1|C<4>,1|S<4>,3|C<3>,6|H<1>}	O(NC[5,6,6]O)	118.2265	2.425	2	118.2265	5.879	2	118.2265	5.879	2	118.2265	5.879	2	118.2265	5.879	2	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	3:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]CH)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]CH)(NOO){1|S<4>,3|C<3>,5|H<1>}	O(NC[5,6]O)	117.8455	1.002	2	117.8455	1.004	2	117.6838	3.186	8	117.6838	3.186	8	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	3:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]HO)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]HO)(NOO){1|S<4>,3|C<3>,5|H<1>}	O(NC[5,6]O)	117.8350	2.908	2	117.8350	8.454	2	117.6838	3.186	8	117.6838	3.186	8	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	3:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6a]C[6]H)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6a]C[6]H)(NOO){1|S<4>,3|H<1>,6|C<3>}	O(NC[5,6]O)	117.5272	2.054	4	117.5272	4.217	4	117.6838	3.186	8	117.6838	3.186	8	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:2:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[6]-4:O[5]-2:N-3:	N-3:	N(C[5,6]C[5,6]C[6]O[5])(O)2	C[5,6](C[5,6]C[5,6a]N[6]H)(C[6]C[6,6a]CH)(O[5]C[5,6a])(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6]C[6]O[5])(O)2	C[5,6](C[5,6]C[5,6a]N[6]H)(C[6]C[6,6a]CH)(O[5]C[5,6a])(NOO){1|S<4>,4|C<3>}	O(NC[5,6]O)	117.8805	0.081	2	117.8805	0.007	2	117.8805	0.007	2	117.8805	0.007	2	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:3:1:	3:	C[5,6]-4:O-1:O-1:	C[3x5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[3x5,6]C[5,6]H)(O)2	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H)	O(NC[5,6]O)	N(C[5,6]C[3x5,6]C[5,6]H)(O)2	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H){2|C<4>,4|C<3>}	O(NC[5,6]O)	117.7755	2.713	2	117.7755	7.361	2	117.7755	7.361	2	117.8653	3.815	38	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:Br-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(NOO)(Br)	O(NC[5,6]O)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(NOO)(Br){1|C<4>,1|O<2>,4|H<1>}	O(NC[5,6]O)	117.6120	1.544	4	117.6120	2.384	4	117.4749	2.386	8	117.8653	3.815	38	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:Br-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(NOO)(Br)	O(NC[5,6]O)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(NOO)(Br){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O(NC[5,6]O)	117.4770	2.083	2	117.4770	4.339	2	117.4749	2.386	8	117.8653	3.815	38	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:Br-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(NOO)(Br)	O(NC[5,6]O)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(NOO)(Br){1|C<4>,1|O<2>,2|H<1>}	O(NC[5,6]O)	117.1985	2.232	2	117.1985	4.983	2	117.4749	2.386	8	117.8653	3.815	38	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(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]C)(C[5,6]C[5,5,6]HH)(NOO)(H)	O(NC[5,6]O)	N(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]C)(C[5,6]C[5,5,6]HH)(NOO)(H){1|C<3>,4|C<4>}	O(NC[5,6]O)	118.0539	2.483	16	118.0539	6.163	16	117.9833	4.277	28	117.8653	3.815	38	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(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]HO)(NOO)(H)	O(NC[5,6]O)	N(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]HO)(NOO)(H){1|C<4>,5|H<1>}	O(NC[5,6]O)	118.1165	1.311	4	118.1165	1.720	4	117.9833	4.277	28	117.8653	3.815	38	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]N[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H)	O(NC[5,6]O)	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]N[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	O(NC[5,6]O)	117.7756	1.575	8	117.7756	2.482	8	117.9833	4.277	28	117.8653	3.815	38	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:3:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[6]-4:C[5]-3:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]S)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]S)(NOO){1|H<1>,6|C<3>}	O(NC[5,6]O)	118.0370	0.404	4	118.0370	0.163	4	118.0370	0.163	4	118.0370	0.163	4	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[5]O[6]H)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[5]O[6]H)(NOO){1|Fe<10>,1|S<2>,2|H<1>,3|C<4>,4|C<3>}	O(NC[5,6]O)	117.8915	1.450	2	117.8915	2.103	2	118.0608	0.848	16	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6]O[6]H)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6]O[6]H)(NOO){1|O<2>,3|C<4>,3|H<1>,4|C<3>}	O(NC[5,6]O)	118.2760	2.011	2	118.2760	4.044	2	118.0608	0.848	16	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6a]O[6]H)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6a]O[6]H)(NOO){1|C<4>,1|S<2>,2|H<1>,6|C<3>}	O(NC[5,6]O)	118.6753	1.060	4	118.6753	1.124	4	118.0608	0.848	16	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,5]N[5,5]S[5]H)(C[6]C[6a]O[6]H)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,5]N[5,5]S[5]H)(C[6]C[6a]O[6]H)(NOO){1|H<1>,7|C<3>}	O(NC[5,6]O)	117.7421	0.323	8	117.7421	0.104	8	118.0608	0.848	16	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5,6]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6]2C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6a]O[6]H)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6]2C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6a]O[6]H)(NOO){2|C<4>,2|H<1>,6|C<3>}	O(NC[5,6]O)	118.2018	1.354	6	118.2018	1.833	6	118.2018	1.833	6	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]N[5,6]HH)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]N[5,6]HH)(NOO){2|C<3>,2|H<1>,4|C<4>}	O(NC[5,6]O)	118.4640	1.401	2	118.4640	1.964	2	118.1475	1.169	12	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO){1|H<1>,6|C<3>}	O(NC[5,6]O)	117.7245	0.400	2	117.7245	0.160	2	118.1475	1.169	12	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]C[6a]O[6]H)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]C[6a]O[6]H)(NOO){1|H<1>,8|C<3>}	O(NC[5,6]O)	118.0145	1.371	2	118.0145	1.880	2	118.1475	1.169	12	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO){1|H<1>,6|C<3>}	O(NC[5,6]O)	118.0770	2.635	2	118.0770	6.942	2	118.1475	1.169	12	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(NOO){1|C<4>,2|H<1>,4|C<3>}	O(NC[5,6]O)	118.3025	0.636	4	118.3025	0.404	4	118.1475	1.169	12	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5,6]	O	4:1:1:	4:4:4:3:	3:	C[5,6]-4:O-1:O-1:	C[5,6]-4:C[6]-4:C[5]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]HH)(NOO)	O(NC[5,6]O)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]HH)(NOO){1|C<4>,6|C<3>}	O(NC[5,6]O)	118.5175	1.865	2	118.5175	3.477	2	118.5175	3.477	2	118.1386	1.104	36	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(NC[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]ClH)(NNO)(H)	O(NC[5,6]N)	N(C[5,6]C[5,5,6]C[5,6]H)(NC[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]ClH)(NNO)(H){1|C<3>,4|H<1>}	O(NC[5,6]N)	123.0110	0.000	1	123.0110	0.000	1	123.0110	0.000	1	123.0110	0.000	1	118.0254	2.612	89	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	3:3:3:3:	3:	C[5]-4:O-1:O-1:	C[5]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[6a]C[5]2)(O)2	C[5](C[5]C[5,6]O)(C[6a]C[6a]2)(C[5]N[5]O)(NOO)	O(NC[5]O)	N(C[5]C[6a]C[5]2)(O)2	C[5](C[5]C[5,6]O)(C[6a]C[6a]2)(C[5]N[5]O)(NOO){2|C<3>,2|H<1>,3|C<4>}	O(NC[5]O)	117.5805	2.906	2	117.5805	8.442	2	117.5805	8.442	2	117.5805	8.442	2	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	3:3:4:3:	3:	C[5]-4:O-1:O-1:	C[5,6a]-3:C[5,6]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5,6]C)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(CH3)(NOO)	O(NC[5]O)	N(C[5]C[5,6a]C[5,6]C)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(CH3)(NOO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(NC[5]O)	118.3020	1.286	2	118.3020	1.653	2	118.3020	1.653	2	118.3020	1.653	2	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,6a]C[5]H)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(NOO)(H){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	O(NC[5]O)	117.4810	2.380	2	117.4810	5.665	2	117.9085	2.387	4	117.9085	2.387	4	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,6a]C[5]H)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NOO)(H){1|Br<1>,1|S<4>,2|C<3>}	O(NC[5]O)	118.3360	0.874	2	118.3360	0.764	2	117.9085	2.387	4	117.9085	2.387	4	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:2:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(NOO)(H)	O(NC[5]O)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(NOO)(H){1|C<4>,1|O<2>,2|H<1>}	O(NC[5]O)	117.4595	2.893	2	117.4595	8.368	2	117.5561	6.432	44	117.5561	6.432	44	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:2:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(NOO)(H)	O(NC[5]O)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(NOO)(H){1|C<4>,3|C<3>}	O(NC[5]O)	117.6651	3.089	8	117.6651	9.544	8	117.5561	6.432	44	117.5561	6.432	44	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:2:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(NOO)(H)	O(NC[5]O)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(NOO)(H){2|C<3>}	O(NC[5]O)	118.3030	4.178	2	118.3030	17.452	2	117.5561	6.432	44	117.5561	6.432	44	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:2:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]C[5]H)(O[5]C[5,6a])(NOO)(H)	O(NC[5]O)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]C[5]H)(O[5]C[5,6a])(NOO)(H){1|N<3>,4|C<3>}	O(NC[5]O)	117.8025	0.778	4	117.8025	0.606	4	117.5561	6.432	44	117.5561	6.432	44	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:2:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H)	O(NC[5]O)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H){4|C<3>}	O(NC[5]O)	117.4433	2.584	28	117.4433	6.678	28	117.5561	6.432	44	117.5561	6.432	44	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[5,6]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(NOO)(H){2|C<4>,2|H<1>}	O(NC[5]O)	117.7540	0.670	2	117.7540	0.449	2	117.7540	0.449	2	117.7037	0.344	4	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:3:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]S[5]HH)(C[5]C[5]C)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]S[5]HH)(C[5]C[5]C)(NOO)(H){1|Br<1>,2|O<1>}	O(NC[5]O)	117.6535	0.757	2	117.6535	0.574	2	117.6535	0.574	2	117.7037	0.344	4	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:3:4:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5a]C[5]H)(C[5]N[5]H)(CH3)(NOO)	O(NC[5]O)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5a]C[5]H)(C[5]N[5]H)(CH3)(NOO){1|H<1>,3|C<3>}	O(NC[5]O)	118.4035	0.862	2	118.4035	0.743	2	118.4035	0.743	2	118.4035	0.743	2	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5,5,6,6]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5,6,6]C[5]H)(O)2	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,5,6,6]C[5]H)(O)2	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(NOO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	O(NC[5]O)	118.4385	0.655	2	118.4385	0.430	2	118.4385	0.430	2	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:Br-1:	N-3:	N(C[5]C[5,5]C[5]Br)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(Br)	O(NC[5]O)	N(C[5]C[5,5]C[5]Br)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(Br){1|C<4>,1|N<2>,1|O<1>,2|H<1>,4|C<3>}	O(NC[5]O)	116.9030	1.271	4	116.9030	1.616	4	116.9030	1.616	4	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(NC[5]O)	117.7742	1.646	4	117.7742	2.708	4	118.0391	2.902	28	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[5a]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[5a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	O(NC[5]O)	118.0242	1.998	4	118.0242	3.993	4	118.0391	2.902	28	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	O(NC[5]O)	117.8190	3.366	2	118.0899	3.716	16	118.0391	2.902	28	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	O(NC[5]O)	118.1286	1.845	14	118.0899	3.716	16	118.0391	2.902	28	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H){1|C<3>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	O(NC[5]O)	118.0025	1.419	2	118.1157	0.721	4	118.0391	2.902	28	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	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:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	O(NC[5]O)	118.2290	0.311	2	118.1157	0.721	4	118.0391	2.902	28	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5,6]-4:C[5]-4:N-3:Br-1:	N-3:	N(C[5]C[5,6]C[5]Br)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(Br)	O(NC[5]O)	N(C[5]C[5,6]C[5]Br)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(Br){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(NC[5]O)	117.4495	6.734	2	117.4495	45.344	2	117.4495	45.344	2	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5,6]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]CH)(NOO)(H){1|C<3>,1|C<4>,5|H<1>}	O(NC[5]O)	117.9405	1.954	4	117.9405	3.819	4	117.9518	1.499	12	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5,6]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(H){1|C<4>,4|C<3>,4|H<1>}	O(NC[5]O)	117.8982	0.789	4	117.8982	0.622	4	117.9518	1.499	12	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5,6]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(NOO)(H){1|C<4>,1|H<1>,3|C<3>}	O(NC[5]O)	118.2025	1.060	2	118.2025	1.124	2	117.9518	1.499	12	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5,6]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[6a]O[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[6a]O[5]H)(NOO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(NC[5]O)	117.8305	1.370	2	117.8305	1.876	2	117.9518	1.499	12	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:Cl-1:	N-3:	N(C[5]C[5]2Cl)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(Cl)	O(NC[5]O)	N(C[5]C[5]2Cl)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(Cl){2|H<1>,3|C<3>}	O(NC[5]O)	117.1020	0.621	2	117.1020	0.385	2	117.1020	0.385	2	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:F-1:	N-3:	N(C[5]C[5]2F)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(F)	O(NC[5]O)	N(C[5]C[5]2F)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(F){2|H<1>,5|C<3>}	O(NC[5]O)	117.1490	3.769	2	117.1490	14.204	2	117.1490	14.204	2	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(NOO)(H){1|C<4>,1|O<2>,2|C<3>}	O(NC[5]O)	118.0825	1.701	2	118.0825	2.892	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H){2|H<1>,4|C<3>}	O(NC[5]O)	117.9746	1.177	8	117.9746	1.384	8	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CO)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CO)(NOO)(H){2|H<1>,4|C<3>}	O(NC[5]O)	117.9130	1.764	2	117.9130	3.110	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){1|C<4>,1|H<1>,5|C<3>}	O(NC[5]O)	117.9833	1.727	10	117.9628	2.543	14	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){1|H<1>,6|C<3>}	O(NC[5]O)	117.6815	1.554	2	117.9628	2.543	14	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){6|C<3>}	O(NC[5]O)	118.1415	1.890	2	117.9628	2.543	14	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]CH)(NOO)(H){1|H<1>,4|C<3>}	O(NC[5]O)	118.7310	1.201	2	118.7310	1.442	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]HH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]HH)(NOO)(H){1|C<4>,4|C<3>}	O(NC[5]O)	118.7875	2.833	2	118.7875	8.028	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]CH)(NOO)(H){1|N<3>,3|C<3>}	O(NC[5]O)	118.0660	2.626	2	118.0660	6.897	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]C[4]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]C[4]H)(NOO)(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	O(NC[5]O)	117.9890	2.710	2	117.9890	7.342	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]CH)2(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]CH)2(NOO)(H){2|C<3>}	O(NC[5]O)	118.0595	1.199	2	118.0595	1.437	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(NOO)(H){1|C<4>,1|O<1>}	O(NC[5]O)	118.0358	0.153	4	118.0358	0.023	4	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)2(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)2(NOO)(H){2|C<3>,2|H<1>}	O(NC[5]O)	118.3550	1.692	4	118.3550	2.862	4	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HO)(C[5]S[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HO)(C[5]S[5]CH)(NOO)(H){2|H<1>}	O(NC[5]O)	118.4535	1.795	2	118.4535	3.223	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){1|N<3>,2|H<1>,4|C<3>}	O(NC[5]O)	117.0045	1.380	2	117.0045	1.903	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5a]N[5]H)(C[5]C[6a]O[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5a]N[5]H)(C[5]C[6a]O[5]H)(NOO)(H){5|C<3>}	O(NC[5]O)	118.3355	3.395	2	118.3355	11.525	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]2N[5])(C[5]C[6a]C[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]2N[5])(C[5]C[6a]C[5]H)(NOO)(H){2|H<1>,7|C<3>}	O(NC[5]O)	117.2830	0.669	4	117.2830	0.448	4	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5]H)(NOO)(H){1|O<1>,2|H<1>,4|C<3>}	O(NC[5]O)	117.6980	0.130	2	117.6980	0.017	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	O(NC[5]O)	117.8950	0.853	2	117.8950	0.727	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(NOO)(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	O(NC[5]O)	118.1741	1.054	8	118.1741	1.111	8	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){1|H<1>,1|O<2>,4|C<3>}	O(NC[5]O)	118.0340	2.506	2	117.9399	3.600	12	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){2|H<1>,4|C<3>}	O(NC[5]O)	117.3305	1.551	2	117.9399	3.600	12	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){4|C<3>}	O(NC[5]O)	118.0687	2.071	8	117.9399	3.600	12	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CO)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CO)(NOO)(H){1|C<4>,1|H<1>,2|C<3>}	O(NC[5]O)	117.8055	2.340	2	117.8055	5.475	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C[6]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C[6]H)(NOO)(H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	O(NC[5]O)	118.0355	1.371	2	118.0355	1.880	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H){1|H<1>,1|P<4>,3|C<3>}	O(NC[5]O)	117.8680	0.799	2	118.0192	0.458	4	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H){2|H<1>,4|C<3>}	O(NC[5]O)	118.1705	0.803	2	118.0192	0.458	4	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]H)(NOO)(H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	O(NC[5]O)	117.8690	0.948	2	117.8690	0.898	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(NOO)(H){2|H<1>,6|C<3>}	O(NC[5]O)	117.7300	3.510	2	117.7300	12.321	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){1|C<4>,1|H<1>,5|C<3>}	O(NC[5]O)	117.7065	2.686	2	117.8923	2.116	10	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){1|H<1>,6|C<3>}	O(NC[5]O)	117.7070	1.646	4	117.8923	2.116	10	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	O(NC[5]O)	118.1705	1.030	4	117.8923	2.116	10	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(NOO)(H){1|C<4>,2|C<3>,2|H<1>}	O(NC[5]O)	117.4755	0.643	2	117.4755	0.413	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(NOO)(H){4|C<3>}	O(NC[5]O)	118.0440	1.812	2	118.0440	3.282	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(NOO)(H){1|N<2>,1|O<1>,2|C<3>}	O(NC[5]O)	117.7145	2.389	2	117.7145	5.709	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(NC[5]O)	117.8075	1.043	2	117.9155	1.701	4	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H){1|H<1>,1|S<4>,3|C<3>}	O(NC[5]O)	118.0235	1.992	2	117.9155	1.701	4	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	O(NC[5]O)	118.2960	1.870	2	118.2960	3.495	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]N[5]CH)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]N[5]CH)(NOO)(H){1|H<1>,3|C<3>}	O(NC[5]O)	117.5040	1.418	2	117.5040	2.012	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:1:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N[5]H)(NOO)(H)	O(NC[5]O)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N[5]H)(NOO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(NC[5]O)	118.2490	0.734	2	118.2490	0.539	2	117.9723	1.914	116	117.9356	2.326	168	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:3:	3:	C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:N-3:N-3:	N-3:	N(C[5]C[5,5]C[5]N)(O)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NOO)2	O(NC[5]O)	N(C[5]C[5,5]C[5]N)(O)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NOO)2{1|H<1>,2|C<4>}	O(NC[5]O)	116.6336	1.364	46	116.6336	1.861	46	116.6336	1.861	46	116.8920	2.444	58	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO)	O(NC[5]O)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO){2|H<1>,4|C<3>}	O(NC[5]O)	117.9851	2.102	8	117.9851	4.418	8	117.8823	3.697	12	116.8920	2.444	58	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO)	O(NC[5]O)	N(C[5]C[5]2C)(O)2	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(NC[5]O)	117.6335	2.804	2	117.6335	7.861	2	117.8823	3.697	12	116.8920	2.444	58	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:3:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(NOO)	O(NC[5]O)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(NOO){2|C<3>,2|H<1>}	O(NC[5]O)	117.7200	1.276	2	117.7200	1.627	2	117.8823	3.697	12	116.8920	2.444	58	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CH3)(NOO)	O(NC[5]O)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CH3)(NOO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(NC[5]O)	118.5115	0.837	4	118.5115	0.700	4	118.3239	2.349	12	118.2078	1.657	24	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHO)(NOO)	O(NC[5]O)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHO)(NOO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(NC[5]O)	118.3868	1.343	4	118.3868	1.804	4	118.3239	2.349	12	118.2078	1.657	24	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CH3)(NOO)	O(NC[5]O)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CH3)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	O(NC[5]O)	117.9945	3.375	2	117.9945	11.391	2	118.3239	2.349	12	118.2078	1.657	24	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CHHO)(NOO)	O(NC[5]O)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CHHO)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	O(NC[5]O)	118.1525	2.549	2	118.1525	6.498	2	118.3239	2.349	12	118.2078	1.657	24	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5,6]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5,6]C[5]C)(O)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CH3)(NOO)	O(NC[5]O)	N(C[5]C[5,6]C[5]C)(O)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CH3)(NOO){1|S<4>,5|C<3>}	O(NC[5]O)	117.6748	0.481	4	117.6748	0.231	4	117.6748	0.231	4	118.2078	1.657	24	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO)	O(NC[5]O)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|H<1>}	O(NC[5]O)	118.3885	1.653	2	118.3885	2.731	2	118.3003	1.461	8	118.2078	1.657	24	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(NOO)	O(NC[5]O)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|C<3>,2|H<1>}	O(NC[5]O)	118.1645	1.315	2	118.1645	1.728	2	118.3003	1.461	8	118.2078	1.657	24	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CHHO)(NOO)	O(NC[5]O)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CHHO)(NOO){1|C<4>,2|C<3>,2|H<1>}	O(NC[5]O)	118.5785	2.217	2	118.5785	4.914	2	118.3003	1.461	8	118.2078	1.657	24	117.7058	2.989	308	117.7744	2.806	444
956	474	863	0:SP2_SP2_SP3	N	C[5]	O	4:1:1:	4:4:4:3:	3:	C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO)	O(NC[5]O)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO){2|H<1>,3|C<3>}	O(NC[5]O)	118.0695	0.733	2	118.0695	0.538	2	118.3003	1.461	8	118.2078	1.657	24	117.7058	2.989	308	117.7744	2.806	444
956	474	887	0:SP2_SP3_SP3	N	C[5]	S	4:3:1:	3:3:4:3:	3:4:1:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	S(NC[5]H)(CC3)(O)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){1|C<4>,1|H<1>,2|C<3>}	S(NC[5]H)(CC3)(O)	118.9680	0.000	1	118.8480	0.029	2	118.2156	2.994	5	118.2156	2.994	5	118.0028	2.667	6	118.0028	2.667	6
956	474	887	0:SP2_SP3_SP3	N	C[5]	S	4:3:1:	3:3:4:3:	3:4:1:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	S(NC[5]H)(CC3)(O)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){2|C<3>,2|C<4>}	S(NC[5]H)(CC3)(O)	118.7280	0.000	1	118.8480	0.029	2	118.2156	2.994	5	118.2156	2.994	5	118.0028	2.667	6	118.0028	2.667	6
956	474	887	0:SP2_SP3_SP3	N	C[5]	S	4:3:1:	3:3:4:3:	3:4:1:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]HH)(NHS)	S(NC[5]H)(CC3)(O)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]HH)(NHS){1|Br<1>,1|C<4>,2|C<3>}	S(NC[5]H)(CC3)(O)	115.3270	0.000	1	115.3270	0.000	1	118.2156	2.994	5	118.2156	2.994	5	118.0028	2.667	6	118.0028	2.667	6
956	474	887	0:SP2_SP3_SP3	N	C[5]	S	4:3:1:	3:3:4:3:	3:4:1:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CF3)(NHS)	S(NC[5]H)(CC3)(O)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CF3)(NHS){2|C<3>,2|H<1>}	S(NC[5]H)(CC3)(O)	119.0275	1.218	2	119.0275	1.484	2	118.2156	2.994	5	118.2156	2.994	5	118.0028	2.667	6	118.0028	2.667	6
956	474	887	0:SP2_SP3_SP3	N	C[5]	S	4:3:1:	3:4:3:3:	3:4:1:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]2)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NHS)	S(NC[5]H)(CC3)(O)	N(C[5]C[5,6a]C[5]2)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NHS){1|C<4>,2|H<1>,4|C<3>}	S(NC[5]H)(CC3)(O)	116.9390	0.000	1	116.9390	0.000	1	116.9390	0.000	1	116.9390	0.000	1	118.0028	2.667	6	118.0028	2.667	6
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:3:1:	3:3:3:3:	3:4:1:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS)	S(NC[5]H)(CC3)(O)	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS){1|C<4>,3|H<1>,4|C<3>}	S(NC[5]H)(CC3)(O)	118.7160	0.000	1	118.7160	0.000	1	118.7160	0.000	1	118.7160	0.000	1	115.8581	6.882	14	115.8581	6.882	14
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:3:1:	3:4:3:1:	3:3:1:	C[5]-4:S-3:H-1:	C[5,5a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(NHS)(H){1|C<3>,1|S<2>,3|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)	118.1760	0.000	1	118.1760	0.000	1	118.1760	0.000	1	118.0640	0.025	2	115.8581	6.882	14	115.8581	6.882	14
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:3:1:	3:4:3:1:	3:3:1:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H){2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)	117.9520	0.000	1	117.9520	0.000	1	117.9520	0.000	1	118.0640	0.025	2	115.8581	6.882	14	115.8581	6.882	14
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:3:1:	3:4:3:1:	3:4:1:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	S(NC[5]H)(CC3)(O)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	S(NC[5]H)(CC3)(O)	116.8730	0.000	1	116.8730	0.000	1	115.9208	0.758	5	115.9208	0.758	5	115.8581	6.882	14	115.8581	6.882	14
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:3:1:	3:4:3:1:	3:4:1:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H)	S(NC[5]H)(CC3)(O)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H){1|N<2>,2|C<3>,2|H<1>}	S(NC[5]H)(CC3)(O)	116.0575	0.213	2	116.0575	0.045	2	115.9208	0.758	5	115.9208	0.758	5	115.8581	6.882	14	115.8581	6.882	14
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:3:1:	3:4:3:1:	3:4:1:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHS)(H)	S(NC[5]H)(CC3)(O)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHS)(H){1|H<1>,2|C<3>}	S(NC[5]H)(CC3)(O)	115.3080	1.136	2	115.3080	1.290	2	115.9208	0.758	5	115.9208	0.758	5	115.8581	6.882	14	115.8581	6.882	14
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:S-3:H-1:	C[5,6]-4:C[5]-3:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6]C[5]H)(SCO)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(NHS)(H)	S(NC[5]H)(CC3)(O)	N(C[5]C[5,6]C[5]H)(SCO)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(NHS)(H){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	S(NC[5]H)(CC3)(O)	113.8640	0.000	2	113.8640	0.000	2	113.8640	0.000	2	113.8640	0.000	2	115.8581	6.882	14	115.8581	6.882	14
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:S-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NHS)(H)	S(NC[5]H)(CC3)(O)	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NHS)(H){4|H<1>}	S(NC[5]H)(CC3)(O)	108.6620	0.000	1	108.6620	0.000	1	112.8210	34.595	2	112.8210	34.595	2	115.8581	6.882	14	115.8581	6.882	14
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:S-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NHS)(H)	S(NC[5]H)(CC3)(O)	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NHS)(H){1|S<4>,2|H<1>}	S(NC[5]H)(CC3)(O)	116.9800	0.000	1	116.9800	0.000	1	112.8210	34.595	2	112.8210	34.595	2	115.8581	6.882	14	115.8581	6.882	14
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C-4:S-3:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCS)(H)	S(NC[5]C)(CC3)(O)	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCS)(H){1|N<3>,2|C<3>,2|H<1>}	S(NC[5]C)(CC3)(O)	118.5850	0.000	1	118.5850	0.000	1	118.5850	0.000	1	118.5850	0.000	1	115.8581	6.882	14	115.8581	6.882	14
956	474	887	0:SP3_SP3_SP3	N	C[5]	S	4:4:3:	4:4:3:1:	3:4:1:	C[5]-4:C-4:S-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCHH)(SCO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H)	S(NC[5]C)(CC3)(O)	N(C[5]C[5]2H)(CCHH)(SCO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H){4|H<1>}	S(NC[5]C)(CC3)(O)	115.6110	0.000	1	115.6110	0.000	1	115.6110	0.000	1	115.6110	0.000	1	115.8581	6.882	14	115.8581	6.882	14
956	474	892	0:SP2_SP3_SP3	N	C[5]	N	4:4:1:	4:3:3:1:	3:1:1:1:	C[5]-4:N-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2H)(NH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHN)(H)	N(NC[5]H)(H)3	N(C[5]C[5]2H)(NH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHN)(H){1|C<3>,1|H<1>}	N(NC[5]H)(H)3	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1
956	474	893	0:SP2_SP3_SP3	N	C[5,5]	O	4:2:1:	3:4:4:3:	3:1:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:H-1:	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	O(NC[5,5]O)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){1|S<4>,3|C<3>,3|H<1>}	O(NC[5,5]O)(H)	116.7420	0.000	1	116.7420	0.000	1	116.7420	0.000	1	116.7420	0.000	1	116.7420	0.000	1	112.4888	8.582	9
956	474	893	0:SP2_SP3_SP3	N	C[5,6]	O	4:2:1:	4:4:3:3:	4:3:	C[5,6]-4:O-2:H-1:	C[5,5]-4:C[5,6]-4:C[6]-3:N-3:	C-4:N-3:	N(C[5,6]C[5,5]C[5,6]C[6])(OC)(H)	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6]O[5]H)(C[6]C[6a]C[6])(NHO)	O(CC[6a]HH)(NC[5,6]H)	N(C[5,6]C[5,5]C[5,6]C[6])(OC)(H)	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6]O[5]H)(C[6]C[6a]C[6])(NHO){1|S<2>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6a]HH)(NC[5,6]H)	107.2660	0.000	1	107.2660	0.000	1	107.2660	0.000	1	107.2660	0.000	1	108.9595	5.736	2	112.4888	8.582	9
956	474	893	0:SP2_SP3_SP3	N	C[5,6]	O	4:3:2:	4:4:3:3:	3:1:	C[5,6]-4:C[6a]-3:O-2:	C[5,5,6]-4:C[5,6]-4:N-3:C-3:	N-3:H-1:	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO)	O(NC[5,6]C[6a])(H)	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO){1|C<3>,4|H<1>}	O(NC[5,6]C[6a])(H)	110.6530	0.000	1	110.6530	0.000	1	110.6530	0.000	1	110.6530	0.000	1	108.9595	5.736	2	112.4888	8.582	9
956	474	893	0:SP2_SP3_SP3	N	C[5]	O	4:3:2:	3:3:3:3:	3:1:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-3:N-3:	N-3:H-1:	N(C[5]C[5]2C)(CCO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO)	O(NC[5]C)(H)	N(C[5]C[5]2C)(CCO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO){1|C<3>}	O(NC[5]C)(H)	113.3340	0.000	1	113.3340	0.000	1	112.9705	0.264	2	112.9705	0.264	2	112.9563	3.721	6	112.4888	8.582	9
956	474	893	0:SP2_SP3_SP3	N	C[5]	O	4:3:2:	3:3:3:3:	3:1:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-3:N-3:	N-3:H-1:	N(C[5]C[5]2C)(COO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO)	O(NC[5]C)(H)	N(C[5]C[5]2C)(COO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO){1|C<4>}	O(NC[5]C)(H)	112.6070	0.000	1	112.6070	0.000	1	112.9705	0.264	2	112.9705	0.264	2	112.9563	3.721	6	112.4888	8.582	9
956	474	893	0:SP2_SP3_SP3	N	C[5]	O	4:3:2:	3:3:4:3:	3:1:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-4:N-3:	N-3:H-1:	N(C[5]C[5]2C)(CNO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(NCO)	O(NC[5]C)(H)	N(C[5]C[5]2C)(CNO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(NCO){1|C<3>}	O(NC[5]C)(H)	109.3350	0.000	1	109.3350	0.000	1	109.3350	0.000	1	109.3350	0.000	1	112.9563	3.721	6	112.4888	8.582	9
956	474	893	0:SP2_SP3_SP3	N	C[5]	O	4:3:2:	4:3:3:1:	3:1:	C[5]-4:C-3:O-2:	C[5]-4:C[5]-3:N-3:H-1:	N-3:H-1:	N(C[5]C[5]2H)(CCO)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCO)(H)	O(NC[5]C)(H)	N(C[5]C[5]2H)(CCO)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCO)(H){1|C<4>,2|H<1>}	O(NC[5]C)(H)	114.9320	0.000	1	114.9320	0.000	1	114.9320	0.000	1	114.9320	0.000	1	112.9563	3.721	6	112.4888	8.582	9
956	474	893	0:SP2_SP3_SP3	N	C[5]	O	4:3:2:	4:4:3:1:	3:1:	C[5]-4:C-3:O-2:	C[5]-4:C[5]-4:N-3:H-1:	N-3:H-1:	N(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCO)(H)	O(NC[5]C)(H)	N(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCO)(H){2|C<3>,2|H<1>}	O(NC[5]C)(H)	113.7650	0.116	2	113.7650	0.013	2	113.7650	0.013	2	113.7650	0.013	2	112.9563	3.721	6	112.4888	8.582	9
956	474	893	0:SP3_SP3_SP3	N	C[5,6]	O	4:3:2:	4:4:3:3:	3:1:	C[5,6]-4:C[6a]-3:O-2:	C[5,5,6]-4:C[5,6]-4:N-3:C-3:	N-3:H-1:	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO)	O(NC[5,6]C[6a])(H)	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO){1|C<3>,4|H<1>}	O(NC[5,6]C[6a])(H)	105.7300	0.000	1	105.7300	0.000	1	105.7300	0.000	1	105.7300	0.000	1	105.7300	0.000	1	106.8935	5.300	14
956	474	893	0:SP3_SP3_SP3	N	C[5]	O	4:2:1:	3:3:3:3:	3:1:	C[5]-4:O-2:H-1:	C[5]-3:C[5]-3:C-3:N-3:	N-3:H-1:	N(C[5]C[5]2C)(OH)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NHO)	O(NC[5]H)(H)	N(C[5]C[5]2C)(OH)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NHO){1|C<3>}	O(NC[5]H)(H)	105.1250	0.000	1	105.1250	0.000	1	105.1250	0.000	1	105.1250	0.000	1	106.9830	5.620	13	106.8935	5.300	14
956	474	893	0:SP3_SP3_SP3	N	C[5]	O	4:2:1:	4:4:4:3:	4:3:	C[5]-4:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:N-3:	C-4:N-3:	N(C[5]C[5,5]C[5]C)(OC)(H)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO)	O(CC[6a]HH)(NC[5]H)	N(C[5]C[5,5]C[5]C)(OC)(H)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO){2|H<1>,3|C<3>}	O(CC[6a]HH)(NC[5]H)	107.2225	0.541	2	107.2225	0.293	2	107.2225	0.293	2	107.2225	0.293	2	106.9830	5.620	13	106.8935	5.300	14
956	474	893	0:SP3_SP3_SP3	N	C[5]	O	4:3:2:	3:3:3:3:	3:1:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-3:N-3:	N-3:H-1:	N(C[5]C[5]2C)(CCO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO)	O(NC[5]C)(H)	N(C[5]C[5]2C)(CCO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO){1|C<4>}	O(NC[5]C)(H)	113.5490	0.000	1	113.5490	0.000	1	113.5490	0.000	1	113.5490	0.000	1	106.9830	5.620	13	106.8935	5.300	14
956	474	893	0:SP3_SP3_SP3	N	C[5]	O	4:3:2:	3:3:3:4:	3:1:	C[5]-4:C[6a]-3:O-2:	C[5,6a]-3:C[5]-3:N-3:C-4:	N-3:H-1:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]O)(CH3)	O(NC[6a]C[5])(H)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]O)(CH3){2|C<3>,2|H<1>}	O(NC[6a]C[5])(H)	105.9355	0.831	2	105.9355	0.690	2	105.9355	0.690	2	105.9355	0.690	2	106.9830	5.620	13	106.8935	5.300	14
956	474	893	0:SP3_SP3_SP3	N	C[5]	O	4:3:2:	3:3:4:3:	3:1:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-4:N-3:	N-3:H-1:	N(C[5]C[5]2C)(CNO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(NCO)	O(NC[5]C)(H)	N(C[5]C[5]2C)(CNO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(NCO){1|C<3>}	O(NC[5]C)(H)	109.9900	0.000	1	109.9900	0.000	1	109.9900	0.000	1	109.9900	0.000	1	106.9830	5.620	13	106.8935	5.300	14
956	474	893	0:SP3_SP3_SP3	N	C[5]	O	4:4:2:	4:2:3:1:	3:1:	C[5]-4:C-4:O-2:	C[5,5]-4:O[5]-2:N-3:H-1:	N-3:H-1:	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NCO)(H)	O(NC[5]C)(H)	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NCO)(H){1|O<2>,2|C<4>,2|H<1>}	O(NC[5]C)(H)	107.1640	0.000	1	107.1640	0.000	1	107.1640	0.000	1	106.6230	0.585	2	106.9830	5.620	13	106.8935	5.300	14
956	474	893	0:SP3_SP3_SP3	N	C[5]	O	4:4:2:	4:2:3:1:	3:1:	C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:N-3:H-1:	N-3:H-1:	N(C[5]C[5]O[5]H)(CCHH)(OH)	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H)	O(NC[5]C)(H)	N(C[5]C[5]O[5]H)(CCHH)(OH)	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H){1|C<3>,1|C<4>,2|H<1>}	O(NC[5]C)(H)	106.0820	0.000	1	106.0820	0.000	1	106.0820	0.000	1	106.6230	0.585	2	106.9830	5.620	13	106.8935	5.300	14
956	474	893	0:SP3_SP3_SP3	N	C[5]	O	4:4:2:	4:2:3:1:	4:3:	C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:N-3:H-1:	C-4:N-3:	N(C[5]C[5]O[5]H)(CCHH)(OC)	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H)	O(CC[6a]HH)(NC[5]C)	N(C[5]C[5]O[5]H)(CCHH)(OC)	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]HH)(NC[5]C)	105.8520	0.000	1	105.8520	0.000	1	105.8520	0.000	1	105.8520	0.000	1	106.9830	5.620	13	106.8935	5.300	14
956	474	893	0:SP3_SP3_SP3	N	C[5]	O	4:4:2:	4:3:3:1:	4:3:	C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:N-3:H-1:	C-4:N-3:	N(C[5]C[5]2H)(CC[6a]HH)(OC)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCO)(H)	O(CC[6a]HH)(NC[5]C)	N(C[5]C[5]2H)(CC[6a]HH)(OC)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCO)(H){1|O<2>,2|C<3>,2|H<1>}	O(CC[6a]HH)(NC[5]C)	105.3140	0.132	2	105.3140	0.017	2	105.3140	0.017	2	105.3140	0.017	2	106.9830	5.620	13	106.8935	5.300	14
956	474	893	0:SP3_SP3_SP3	N	C[5]	O	4:4:2:	4:4:4:3:	3:1:	C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C-4:N-3:	N-3:H-1:	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO)	O(NC[5]C)(H)	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO){2|H<1>,3|C<3>}	O(NC[5]C)(H)	106.0730	0.000	1	106.0730	0.000	1	106.0730	0.000	1	106.0730	0.000	1	106.9830	5.620	13	106.8935	5.300	14
956	474	930	0:SP2_SP2_SP3	N	C[5,5,6]	C	4:3:1:	4:4:3:3:	3:3:1:	C[5,5,6]-4:C-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:N-3:	N-3:N-3:O-1:	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	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)(NCH)	C(NC[5,5,6]H)2(O)	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	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)(NCH){5|H<1>}	C(NC[5,5,6]H)2(O)	125.1400	0.000	1	125.1400	0.000	1	125.1400	0.000	1	125.1400	0.000	1	125.1400	0.000	1	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,5]	C	4:3:1:	4:4:3:1:	3:1:1:	C[5,5]-4:C-3:H-1:	C[3x5,6]-4:C[5,5,6]-4:N-3:H-1:	N-3:O-1:O-1:	N(C[5,5]C[3x5,6]C[5,5,6]H)(COO)(H)	C[5,5](C[3x5,6]C[5,5,6]N[5,5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(NCH)(H)	C(NC[5,5]H)(O)2	N(C[5,5]C[3x5,6]C[5,5,6]H)(COO)(H)	C[5,5](C[3x5,6]C[5,5,6]N[5,5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(NCH)(H){2|C<4>,4|H<1>}	C(NC[5,5]H)(O)2	123.3020	0.000	1	123.3020	0.000	1	123.3020	0.000	1	123.3020	0.000	1	123.3020	0.000	1	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	2:3:4:3:	3:4:1:	C[5,6]-4:C-3:H-1:	O[5,6]-2:C[6]-3:C[5]-4:N-3:	N-3:C-4:O-1:	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH)	C(NC[5,6]H)(CH3)(O)	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	C(NC[5,6]H)(CH3)(O)	123.2385	1.596	2	124.1110	3.557	3	124.1110	3.557	3	124.1110	3.557	3	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	2:3:4:3:	3:4:1:	C[5,6]-4:C-3:H-1:	O[5,6]-2:C[6]-3:C[5]-4:N-3:	N-3:C-4:O-1:	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH)	C(NC[5,6]H)(CH3)(O)	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	C(NC[5,6]H)(CH3)(O)	125.8560	0.000	1	124.1110	3.557	3	124.1110	3.557	3	124.1110	3.557	3	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	2:4:3:3:	3:4:1:	C[5,6]-4:C-3:H-1:	O[5,6]-2:C[5]-4:C[6]-3:N-3:	N-3:C-4:O-1:	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(C[6]C[6]O)(NCH)	C(NC[5,6]H)(CH3)(O)	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(C[6]C[6]O)(NCH){1|C<2>,2|C<3>,2|H<1>}	C(NC[5,6]H)(CH3)(O)	122.7475	0.418	2	122.7475	0.175	2	122.7475	0.175	2	122.7475	0.175	2	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	3:4:2:3:	3:4:1:	C[5,6]-4:C-3:H-1:	C[6,6a]-3:C[5,6]-4:O[5]-2:N-3:	N-3:C-4:O-1:	N(C[5,6]C[6,6a]C[5,6]O[5])(CCO)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(NCH)	C(NC[5,6]H)(CH3)(O)	N(C[5,6]C[6,6a]C[5,6]O[5])(CCO)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(NCH){1|C<4>,3|H<1>,4|C<3>}	C(NC[5,6]H)(CH3)(O)	123.1150	0.000	1	123.1150	0.000	1	123.1150	0.000	1	123.1150	0.000	1	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:1:	3:3:1:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[6]-3:N-3:H-1:	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NCH)(H)	C(C[6]C[6]2)(NC[5,6]H)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NCH)(H){2|H<1>,4|C<4>}	C(C[6]C[6]2)(NC[5,6]H)(H)	124.1750	0.587	2	124.1750	0.344	2	124.1750	0.344	2	123.2200	1.129	5	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:1:	3:3:1:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	C(C[6a]C[6a]N[6a])(NC[5,6]H)(O)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[6a]C[6a]N[6a])(NC[5,6]H)(O)	122.7210	1.010	2	122.7210	1.020	2	122.5833	0.567	3	123.2200	1.129	5	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:1:	3:3:1:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NCH)(H)	C(C[6a]C[6a]N[6a])(NC[5,6]H)(O)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6a]C[6a]N[6a])(NC[5,6]H)(O)	122.3080	0.000	1	122.3080	0.000	1	122.5833	0.567	3	123.2200	1.129	5	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	C(NC[5,6]H)(CH3)(O)	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){3|C<4>,3|H<1>}	C(NC[5,6]H)(CH3)(O)	122.8865	0.738	2	122.8865	0.544	2	122.3837	0.529	4	122.3837	0.529	4	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H)	C(NC[5,6]H)(CH3)(O)	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H){2|C<4>,2|H<1>}	C(NC[5,6]H)(CH3)(O)	121.8810	0.180	2	121.8810	0.032	2	122.3837	0.529	4	122.3837	0.529	4	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:3:	3:2:1:	C[5,6]-4:C-3:H-1:	C[5,5,6,6]-4:C[5]-4:C[6]-3:N-3:	N-3:O-2:O-1:	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	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]O)(NCH)	C(NC[5,6]H)(OC)(O)	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	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]O)(NCH){2|C<3>,3|C<4>,4|H<1>}	C(NC[5,6]H)(OC)(O)	123.9880	0.000	1	123.9880	0.000	1	123.9880	0.000	1	123.9880	0.000	1	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:3:	3:3:1:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH)	C(C[6a]C[6a]2)(NC[5,6]H)(O)	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	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>}	C(C[6a]C[6a]2)(NC[5,6]H)(O)	122.9082	1.622	5	122.9082	2.632	5	122.9082	2.632	5	122.5726	3.124	7	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:3:	3:3:1:	C[5,6]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]O)(NCH)	C(C[6a]C[6a]2)(NC[5,6]H)(O)	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]O)(NCH){1|H<1>,6|C<3>}	C(C[6a]C[6a]2)(NC[5,6]H)(O)	119.9660	0.000	1	119.9660	0.000	1	119.9660	0.000	1	122.5726	3.124	7	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:3:	3:3:1:	C[5,6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C[5]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(NCH)	C(C[6a]C[6a]2)(NC[5,6]H)(O)	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(NCH){1|C<3>,1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(NC[5,6]H)(O)	123.5010	0.000	1	123.5010	0.000	1	123.5010	0.000	1	122.5726	3.124	7	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:3:	3:4:1:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(CNO)(NCH)	C(NC[5,6]H)(CCHN)(O)	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	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>}	C(NC[5,6]H)(CCHN)(O)	123.6700	0.000	1	123.6700	0.000	1	122.6150	2.226	2	123.0072	1.192	4	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:3:	3:4:1:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(COO)(NCH)	C(NC[5,6]H)(CCHN)(O)	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	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>}	C(NC[5,6]H)(CCHN)(O)	121.5600	0.000	1	121.5600	0.000	1	122.6150	2.226	2	123.0072	1.192	4	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:3:	3:4:1:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:N-3:	N-3:C-4:O-1:	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH)	C(NC[5,6]H)(CH3)(O)	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,1|O<2>,4|H<1>}	C(NC[5,6]H)(CH3)(O)	122.7940	0.000	1	123.3995	0.733	2	123.3995	0.733	2	123.0072	1.192	4	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:3:3:	3:4:1:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:N-3:	N-3:C-4:O-1:	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH)	C(NC[5,6]H)(CH3)(O)	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH){1|C<4>,1|N<2>,2|O<2>,3|H<1>}	C(NC[5,6]H)(CH3)(O)	124.0050	0.000	1	123.3995	0.733	2	123.3995	0.733	2	123.0072	1.192	4	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:4:3:	3:3:1:	C[5,6]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:N-3:O-1:	N(C[5,6]C[5,6]C[5]C[6])(CNO)(H)	C[5,6](C[5,6]C[5,5]O[6]C)(C[5]C[5]HH)(C[6]O[6]CH)(NCH)	C(NC[5,6]H)(NCC)(O)	N(C[5,6]C[5,6]C[5]C[6])(CNO)(H)	C[5,6](C[5,6]C[5,5]O[6]C)(C[5]C[5]HH)(C[6]O[6]CH)(NCH){1|O<1>,1|O<2>,2|C<4>}	C(NC[5,6]H)(NCC)(O)	122.1790	0.000	1	122.1790	0.000	1	122.1790	0.000	1	122.1790	0.000	1	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5,6]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-3:N-3:H-1:	N-3:C-4:O-1:	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)(CCO)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(NCC)(H)	C(NC[5,6]C)(CCHN)(O)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)(CCO)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(NCC)(H){1|C<3>,2|H<1>}	C(NC[5,6]C)(CCHN)(O)	120.1560	0.000	1	120.1560	0.000	1	120.1560	0.000	1	120.1560	0.000	1	122.8599	1.849	29	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	3:4:3:	4:4:3:1:	3:3:1:	C[6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(C[5]C[5]2H)(CCO)	C[5](C[5]C[5]HH)2(NC[6a]C)(H)	C(NC[6a]C[5])(CCC)(O)	N(C[6a]C[6a]2)(C[5]C[5]2H)(CCO)	C[5](C[5]C[5]HH)2(NC[6a]C)(H){4|H<1>}	C(NC[6a]C[5])(CCC)(O)	115.9700	0.000	1	115.9700	0.000	1	115.9700	0.000	1	115.9700	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:2:4:3:	4:3:1:	C[5]-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:N-3:	C[6]-4:N-3:O-1:	N(C[5]C[5]O[5]C)(CC[6]O)(H)	C[5](C[5]N[5,6]O)(O[5]C[5,6])(CH3)(NCH)	C(C[6]C[6]2H)(NC[5]H)(O)	N(C[5]C[5]O[5]C)(CC[6]O)(H)	C[5](C[5]N[5,6]O)(O[5]C[5,6])(CH3)(NCH){1|O<2>,2|C<4>}	C(C[6]C[6]2H)(NC[5]H)(O)	122.3030	1.360	2	122.3030	1.851	2	122.3030	1.851	2	122.3030	1.851	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:2:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-3:C[6a]-3:O[5]-2:N-3:	N-3:C-4:O-1:	N(C[5]C[6a]C[5]O[5])(CCO)(H)	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[6a]C[5]O[5])(CCO)(H)	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(NCH){2|H<1>,4|C<3>}	C(NC[5]H)(CH3)(O)	124.0230	0.000	1	124.0230	0.000	1	124.0230	0.000	1	124.0230	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:1:	3:3:3:	C[5]-4:C-3:H-1:	N[5]-3:N[5]-3:N-3:H-1:	N-3:N-3:N-3:	N(C[5]N[5]2H)(CNN)(H)	C[5](N[5]C[5]C)2(NCH)(H)	C(NC[5]H)(NCC)2	N(C[5]N[5]2H)(CNN)(H)	C[5](N[5]C[5]C)2(NCH)(H){4|H<1>}	C(NC[5]H)(NCC)2	122.2240	0.000	1	122.2240	0.000	1	122.2240	0.000	1	122.2240	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NCH)(H)	C(NC[5]H)(CH3)(O)	N(C[5]C[5,6a]C[5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NCH)(H){1|H<1>,1|O<1>,2|C<3>}	C(NC[5]H)(CH3)(O)	122.8270	0.000	1	122.8270	0.000	1	122.8270	0.000	1	122.8270	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:2:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-2:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(CC)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(CC){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	120.1090	0.000	1	120.1090	0.000	1	120.1090	0.000	1	123.0160	16.901	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:2:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:O-2:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]O)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(OO)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]O)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(OO){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	125.9230	0.000	1	125.9230	0.000	1	125.9230	0.000	1	123.0160	16.901	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:2:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-3:C[5]-3:N-3:O-2:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2O)(CC[6a]O)(H)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(NCH)(OH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2O)(CC[6a]O)(H)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(NCH)(OH){2|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	123.8840	0.000	1	123.8840	0.000	1	123.8840	0.000	1	123.8840	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	122.2960	3.059	2	122.2960	9.357	2	121.9457	5.047	3	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	121.2450	0.000	1	121.2450	0.000	1	121.9457	5.047	3	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(NCH){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(NC[5]H)(OC)(O)	125.7250	0.000	1	125.7250	0.000	1	125.7250	0.000	1	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	118.2990	0.000	1	118.2990	0.000	1	118.2990	0.000	1	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(NCH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(NC[5]H)(OC)(O)	125.9870	0.317	2	125.9870	0.100	2	125.9870	0.100	2	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	C(NC[5]H)(OC)(O)	124.6940	0.000	1	124.6940	0.000	1	122.2777	3.140	4	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,2|O<2>,4|C<3>}	C(NC[5]H)(OC)(O)	121.8340	0.000	1	121.4723	0.818	3	122.2777	3.140	4	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C(NC[5]H)(OC)(O)	121.2915	1.200	2	121.4723	0.818	3	122.2777	3.140	4	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C(NC[5]H)(OC)(O)	125.5090	0.000	1	125.5090	0.000	1	122.2593	9.845	3	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(NCH){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C(NC[5]H)(OC)(O)	120.6345	1.962	2	120.6345	3.850	2	122.2593	9.845	3	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5a]-3:C[5]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5a]C[5]2)(COO)(H)	C[5](C[5a]C[5a]2)(C[5]N[5]C)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5a]C[5]2)(COO)(H)	C[5](C[5a]C[5a]2)(C[5]N[5]C)(C[5]N[5]O)(NCH){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>}	C(NC[5]H)(OC)(O)	123.6055	0.120	2	123.6055	0.014	2	123.6055	0.014	2	122.8084	6.260	16	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	119.8835	1.015	2	119.8835	1.030	2	119.8835	1.030	2	120.9982	2.217	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:3:1:	C[5]-4:C-3:H-1:	C[6a]-3:C[5]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NCH)	C(C[6a]C[6a]N[6a])(NC[5]H)(O)	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NCH){3|C<3>,3|H<1>}	C(C[6a]C[6a]N[6a])(NC[5]H)(O)	122.6840	0.000	1	122.6840	0.000	1	122.1130	0.652	2	120.9982	2.217	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:3:1:	C[5]-4:C-3:H-1:	C[6a]-3:C[5]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)(NCH)	C(C[6a]C[6a]N[6a])(NC[5]H)(O)	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)(NCH){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]N[6a])(NC[5]H)(O)	121.5420	0.000	1	121.5420	0.000	1	122.1130	0.652	2	120.9982	2.217	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[6a]C[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCH)	C(NC[5]H)(CCHH)(O)	N(C[5]C[5,6a]C[6a]C[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCH){3|H<1>,4|C<3>}	C(NC[5]H)(CCHH)(O)	121.5160	0.000	1	121.5160	0.000	1	120.8978	0.362	4	122.9754	21.855	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[6a]C[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5,6a]C[6a]C[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCH){3|H<1>,4|C<3>}	C(NC[5]H)(CH3)(O)	120.6917	0.537	3	120.6917	0.289	3	120.8978	0.362	4	122.9754	21.855	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-3:N[5]-3:C[6a]-3:N-3:	N-3:C-4:O-1:	N(C[5]C[6a]C[5]N[5])(CCO)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCH)	C(NC[5]H)(CHHN)(O)	N(C[5]C[6a]C[5]N[5])(CCO)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	C(NC[5]H)(CHHN)(O)	131.2860	0.000	1	131.2860	0.000	1	131.2860	0.000	1	122.9754	21.855	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]N[5,6]O)(CHHN)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]N[5,6]O)(CHHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	121.8030	0.000	1	121.8030	0.000	1	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	120.7790	0.154	2	120.7790	0.024	2	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	123.8510	0.000	1	123.8510	0.000	1	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	125.0950	0.000	1	125.0950	0.000	1	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	119.8703	1.422	3	119.8703	2.022	3	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	121.1710	0.000	1	121.1710	0.000	1	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	119.6330	0.000	1	119.6330	0.000	1	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	120.9398	1.413	6	120.9398	1.996	6	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CN)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	119.9820	0.000	1	119.9820	0.000	1	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	123.8910	1.870	4	123.8910	3.496	4	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	118.0800	0.000	1	118.0800	0.000	1	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFNS)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFNS)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	116.9460	0.000	1	116.9460	0.000	1	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	120.2020	0.000	1	120.2020	0.000	1	121.2140	4.995	24	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:P-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]P)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(PO3)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]P)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(PO3)(NCH){1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	118.9770	0.000	1	118.9770	0.000	1	118.9770	0.000	1	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]CO)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]CO)(NCH){1|C<3>}	C(NC[5]H)(OC)(O)	117.7310	0.000	1	117.7310	0.000	1	117.7310	0.000	1	120.9940	5.231	26	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	123.1820	0.000	1	123.1820	0.000	1	121.8125	3.751	2	120.0343	6.411	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(NCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	120.4430	0.000	1	120.4430	0.000	1	121.8125	3.751	2	120.0343	6.411	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:N-3:O-1:	N(C[5]C[5,6a]C[5]C)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C(NC[6a]H)(NC[5]H)(O)	N(C[5]C[5,6a]C[5]C)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[6a]H)(NC[5]H)(O)	119.4460	0.000	1	119.4460	0.000	1	119.4460	0.000	1	120.0343	6.411	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)(NCH){1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	117.0660	0.000	1	117.0660	0.000	1	117.0660	0.000	1	120.0343	6.411	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:2:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-3:C-4:O[5]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]O[5]C)(CC[6a]O)(H)	C[5](C[5]N[5]O)(CC[6a]HH)(O[5]C[5])(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]O[5]C)(CC[6a]O)(H)	C[5](C[5]N[5]O)(CC[6a]HH)(O[5]C[5])(NCH){1|C<3>,1|H<1>,1|S<4>}	C(C[6a]C[6a]2)(NC[5]H)(O)	122.3360	0.000	1	122.3360	0.000	1	122.3360	0.000	1	122.3360	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NCH)(H){1|H<1>,3|C<3>}	C(NC[5]H)(OC)(O)	119.4110	0.000	1	119.4110	0.000	1	119.4110	0.000	1	119.4110	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	122.7640	0.000	1	122.7640	0.000	1	122.7640	0.000	1	124.1087	5.190	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:S-1:	N(C[5]C[5,6a]C[5]H)(CC[6a]S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NC[5]H)(S)	N(C[5]C[5,6a]C[5]H)(CC[6a]S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C(C[6a]C[6a]N[6a])(NC[5]H)(S)	126.7390	0.000	1	126.7390	0.000	1	126.7390	0.000	1	124.1087	5.190	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:N-3:O-1:	N(C[5]C[5,6a]C[5]H)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C(NC[5]H)(NCH)(O)	N(C[5]C[5,6a]C[5]H)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C(NC[5]H)(NCH)(O)	122.8230	0.000	1	122.8230	0.000	1	122.8230	0.000	1	124.1087	5.190	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5,5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NCH)(H)	C(NC[5]H)(CF3)(O)	N(C[5]C[5,6a]C[5,5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NCH)(H){4|C<3>,4|H<1>}	C(NC[5]H)(CF3)(O)	120.6580	0.000	1	120.6580	0.000	1	120.6580	0.000	1	121.7225	2.266	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	N[5,5]-3:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]N[5,5]C[5]H)(CCO)(H)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(CCHH)(O)	N(C[5]N[5,5]C[5]H)(CCO)(H)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(NCH)(H){1|H<1>,1|N<3>,4|C<3>}	C(NC[5]H)(CCHH)(O)	122.7870	0.000	1	122.7870	0.000	1	122.7870	0.000	1	121.7225	2.266	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:1:	3:4:3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:C-4:C-3:	N(C[5]C[5,6a]C[5]H)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C(NC[5]H)(CH3)(CCH)	N(C[5]C[5,6a]C[5]H)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C(NC[5]H)(CH3)(CCH)	125.1790	0.000	1	125.1790	0.000	1	125.1790	0.000	1	125.1790	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,1|S<2>,4|C<3>}	C(NC[5]H)(OC)(O)	119.1620	0.000	1	119.1620	0.000	1	121.2593	2.939	10	121.1424	2.556	13	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(NC[5]H)(OC)(O)	121.4010	1.413	4	121.4010	1.998	4	121.2593	2.939	10	121.1424	2.556	13	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(NC[5]H)(OC)(O)	122.6020	0.000	1	122.6020	0.000	1	121.2593	2.939	10	121.1424	2.556	13	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C(NC[5]H)(OC)(O)	121.1820	0.000	1	121.1820	0.000	1	121.2593	2.939	10	121.1424	2.556	13	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C(NC[5]H)(OC)(O)	120.8690	0.000	1	120.8690	0.000	1	121.2593	2.939	10	121.1424	2.556	13	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C(NC[5]H)(OC)(O)	124.2140	0.000	1	124.2140	0.000	1	121.2593	2.939	10	121.1424	2.556	13	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C(NC[5]H)(OC)(O)	118.9600	0.000	1	118.9600	0.000	1	121.2593	2.939	10	121.1424	2.556	13	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C[6])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2N)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C[6])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2N)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C(NC[5]H)(OC)(O)	119.2550	0.000	1	119.2550	0.000	1	119.2550	0.000	1	121.1424	2.556	13	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[6a]C[5]N[5])(COO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[6a]C[5]N[5])(COO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(NCH){2|H<1>,3|C<3>}	C(NC[5]H)(OC)(O)	121.5015	0.513	2	121.5015	0.263	2	121.5015	0.263	2	121.1424	2.556	13	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:2:3:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:O[5]-2:C-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]O[5]C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(COO)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]O[5]C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(COO)(NCH){1|Br<1>,2|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	120.7050	0.000	1	120.7050	0.000	1	120.7050	0.000	1	120.7050	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:2:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5,5]-4:O[5]-2:C-4:N-3:	N-3:N-3:O-1:	N(C[5]C[5,5]O[5]C)(CNO)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(NCH)	C(NC[5]H)(NHH)(O)	N(C[5]C[5,5]O[5]C)(CNO)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(NCH){1|O<2>,2|C<4>,2|H<1>}	C(NC[5]H)(NHH)(O)	124.4650	0.000	1	124.4650	0.000	1	124.4650	0.000	1	124.4650	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:2:4:3:	3:4:1:	C[5]-4:C-3:H-1:	P[5]-4:S[5]-2:C-4:N-3:	N-3:C-4:O-1:	N(C[5]P[5]S[5]C)(CCO)(H)	C[5](P[5]C[5,6a]C[6a]2)(S[5]C[5,6a])(CH3)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]P[5]S[5]C)(CCO)(H)	C[5](P[5]C[5,6a]C[6a]2)(S[5]C[5,6a])(CH3)(NCH){6|C<3>}	C(NC[5]H)(CH3)(O)	123.1770	0.000	1	123.1770	0.000	1	123.1770	0.000	1	123.1770	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(NCH)(H){1|C<3>,1|N<3>,3|H<1>}	C(NC[5]H)(OC)(O)	122.2890	0.000	1	122.2890	0.000	1	121.8285	0.424	2	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(NCH)(H){1|C<3>,2|C<4>}	C(NC[5]H)(OC)(O)	121.3680	0.000	1	121.3680	0.000	1	121.8285	0.424	2	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6]-4:N[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5,6]N[5]H)(COO)(H)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6]N[5]H)(COO)(H)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(NCH)(H){1|C<4>,2|H<1>,4|C<3>}	C(NC[5]H)(OC)(O)	122.2800	0.038	2	122.2800	0.001	2	122.2800	0.001	2	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H){1|H<1>,2|C<4>}	C(NC[5]H)(OC)(O)	121.8040	0.000	1	121.8040	0.000	1	121.0551	2.943	14	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NCH)(H){1|H<1>,2|C<4>}	C(NC[5]H)(OC)(O)	120.7340	0.000	1	120.7340	0.000	1	121.0551	2.943	14	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5]O)(NCH)(H){1|H<1>,2|C<4>}	C(NC[5]H)(OC)(O)	126.1290	0.000	1	126.1290	0.000	1	121.0551	2.943	14	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H){1|O<1>,1|O<2>}	C(NC[5]H)(OC)(O)	120.1857	0.737	3	120.1857	0.543	3	121.0551	2.943	14	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H){2|C<4>}	C(NC[5]H)(OC)(O)	120.5800	0.000	1	120.5800	0.000	1	121.0551	2.943	14	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H){2|H<1>}	C(NC[5]H)(OC)(O)	122.2590	0.000	1	122.2590	0.000	1	121.0551	2.943	14	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(NCH)(H){1|C<3>,2|H<1>}	C(NC[5]H)(OC)(O)	122.1830	0.000	1	122.1830	0.000	1	121.0551	2.943	14	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H){1|C<3>,1|H<1>}	C(NC[5]H)(OC)(O)	119.5765	0.288	2	119.5765	0.083	2	121.0551	2.943	14	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(NCH)(H){1|C<3>,1|C<4>}	C(NC[5]H)(OC)(O)	120.3250	0.000	1	120.3250	0.000	1	121.0551	2.943	14	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]S[5]HH)(C[5]N[5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]S[5]HH)(C[5]N[5]O)(NCH)(H){1|C<4>}	C(NC[5]H)(OC)(O)	120.5240	0.031	2	120.5240	0.001	2	121.0551	2.943	14	121.2772	2.470	18	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]O)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]O)(NCH)(H){5|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	122.1490	0.000	1	122.1490	0.000	1	120.9002	1.548	5	120.6558	1.597	6	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H){1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(NC[5]H)(O)	121.9300	0.000	1	121.9300	0.000	1	120.9002	1.548	5	120.6558	1.597	6	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H){2|C<4>}	C(C[6a]C[6a]2)(NC[5]H)(O)	119.6630	0.000	1	119.6630	0.000	1	120.9002	1.548	5	120.6558	1.597	6	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(NCH)(H){1|C<4>,3|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	120.3795	1.224	2	120.3795	1.498	2	120.9002	1.548	5	120.6558	1.597	6	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:N-3:H-1:	N-3:C-3:O-1:	N(C[5]C[5]N[5]H)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H)	C(NC[5]H)(CCC)(O)	N(C[5]C[5]N[5]H)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H){4|H<1>}	C(NC[5]H)(CCC)(O)	119.4340	0.000	1	119.4340	0.000	1	119.4340	0.000	1	120.6558	1.597	6	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H)	C(NC[5]H)(CCHH)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H){2|H<1>}	C(NC[5]H)(CCHH)(O)	120.5520	0.000	1	120.5520	0.000	1	121.8230	1.178	4	121.9412	0.953	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H)	C(NC[5]H)(CHHO)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H){2|H<1>}	C(NC[5]H)(CHHO)(O)	121.2930	0.000	1	121.2930	0.000	1	121.8230	1.178	4	121.9412	0.953	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H)	C(NC[5]H)(CHHS)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H){2|H<1>}	C(NC[5]H)(CHHS)(O)	122.8090	0.000	1	122.8090	0.000	1	121.8230	1.178	4	121.9412	0.953	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H)	C(NC[5]H)(CH3)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H){1|C<4>,1|H<1>}	C(NC[5]H)(CH3)(O)	122.6380	0.000	1	122.6380	0.000	1	121.8230	1.178	4	121.9412	0.953	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]N[5]H)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H)	C(NC[5]H)(CCCH)(O)	N(C[5]C[5]N[5]H)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H){4|H<1>}	C(NC[5]H)(CCCH)(O)	122.4140	0.000	1	122.4140	0.000	1	122.4140	0.000	1	121.9412	0.953	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5,6a]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH){1|N<3>,1|O<2>,2|C<4>,4|C<3>,4|H<1>}	C(NC[5]H)(OC)(O)	121.6460	0.000	1	121.6460	0.000	1	121.6460	0.000	1	121.9647	3.429	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5,6a]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C(NC[5]H)(OC)(O)	120.2930	0.000	1	120.2930	0.000	1	120.2930	0.000	1	121.9647	3.429	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	C(NC[5]H)(OC)(O)	123.9550	0.000	1	123.9550	0.000	1	123.9550	0.000	1	121.9647	3.429	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH){1|O<1>,2|H<1>}	C(NC[5]H)(OC)(O)	123.5160	0.000	1	123.5160	0.000	1	123.8893	1.635	12	123.8893	1.635	12	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH){1|O<1>,2|H<1>}	C(NC[5]H)(OC)(O)	125.7490	0.000	1	125.7490	0.000	1	123.8893	1.635	12	123.8893	1.635	12	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH){1|O<1>,2|H<1>}	C(NC[5]H)(OC)(O)	124.1431	1.047	8	124.1431	1.097	8	123.8893	1.635	12	123.8893	1.635	12	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(NCH){1|O<1>,2|H<1>}	C(NC[5]H)(OC)(O)	122.1310	0.110	2	122.1310	0.012	2	123.8893	1.635	12	123.8893	1.635	12	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	C[5](C[5,5]N[5,5]C[3]C[5])(C[5]O[5]O)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	C[5](C[5,5]N[5,5]C[3]C[5])(C[5]O[5]O)(CC[6a]HH)(NCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[6a]C[6a]2)(NC[5]H)(O)	120.8270	0.000	1	120.8270	0.000	1	120.8270	0.000	1	121.3350	2.774	15	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)(NCH){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	123.5945	0.050	2	123.5945	0.003	2	122.0853	3.133	4	121.3350	2.774	15	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	120.5760	0.533	2	120.5760	0.284	2	122.0853	3.133	4	121.3350	2.774	15	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HH)(NCH){1|C<4>,1|H<1>,1|S<2>}	C(C[6a]C[6a]2)(NC[5]H)(O)	119.8250	0.000	1	119.8250	0.000	1	121.0857	2.923	10	121.3350	2.774	15	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH){2|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	123.6050	1.039	2	123.6050	1.080	2	121.0857	2.923	10	121.3350	2.774	15	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]O)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]O)(CC[6a]HH)(NCH){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	120.1770	0.798	6	120.1770	0.637	6	121.0857	2.923	10	121.3350	2.774	15	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(NCH){1|C<4>,3|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	122.7600	0.000	1	122.7600	0.000	1	121.0857	2.923	10	121.3350	2.774	15	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-3:C-4:N-3:	N-3:C-4:O-1:	N(C[5]C[5,6]C[5]C)(CCO)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5,6]C[5]C)(CCO)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(NCH){1|H<1>,2|C<4>}	C(NC[5]H)(CH3)(O)	120.6120	0.000	1	120.6120	0.000	1	120.6120	0.000	1	121.9610	1.349	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:C-4:O-1:	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH)	C(NC[5]H)(CCHH)(O)	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH){1|O<1>,2|H<1>}	C(NC[5]H)(CCHH)(O)	123.2250	0.000	1	123.2250	0.000	1	122.2982	1.041	4	121.9610	1.349	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:C-4:O-1:	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH){1|O<1>,2|H<1>}	C(NC[5]H)(CH3)(O)	123.0820	0.000	1	123.0820	0.000	1	122.2982	1.041	4	121.9610	1.349	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:3:4:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:C-4:O-1:	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(NCH){1|H<1>,1|O<1>,1|O<2>}	C(NC[5]H)(CH3)(O)	121.4430	0.431	2	121.4430	0.186	2	122.2982	1.041	4	121.9610	1.349	5	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:1:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:H-1:O-1:	N(C[5]C[5,5]C[5]H)(CHO)(H)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(H)(O)	N(C[5]C[5,5]C[5]H)(CHO)(H)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]HH)(NCH)(H){1|H<1>,1|O<2>,4|C<3>}	C(NC[5]H)(H)(O)	121.6150	0.000	1	121.6150	0.000	1	121.6150	0.000	1	121.6150	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[3,5]C[5]H)(COO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[3,5]C[5]H)(COO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCH)(H){1|C<4>,2|H<1>}	C(NC[5]H)(OC)(O)	124.1660	0.000	1	124.1660	0.000	1	124.1660	0.000	1	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(NCH)(H){1|C<4>,1|N<3>,2|O<1>,3|H<1>}	C(NC[5]H)(OC)(O)	120.9740	0.000	1	120.9740	0.000	1	122.3100	4.370	3	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(NCH)(H){1|H<1>,1|O<2>,3|C<4>}	C(NC[5]H)(OC)(O)	124.7190	0.000	1	124.7190	0.000	1	122.3100	4.370	3	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(NCH)(H){1|O<1>,2|C<4>,2|H<1>}	C(NC[5]H)(OC)(O)	121.2370	0.000	1	121.2370	0.000	1	122.3100	4.370	3	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5,6]C[5]H)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6]C[5]H)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(NCH)(H){1|C<3>,1|N<2>,2|H<1>}	C(NC[5]H)(OC)(O)	120.9810	0.000	1	120.9810	0.000	1	120.9810	0.000	1	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(NCH)(H){2|H<1>,2|O<2>}	C(NC[5]H)(OC)(O)	119.8580	0.000	1	119.8580	0.000	1	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HH)2(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HH)2(NCH)(H){2|C<4>,2|H<1>}	C(NC[5]H)(OC)(O)	121.3920	0.959	2	121.3920	0.919	2	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(NCH)(H){1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	118.3670	0.000	1	118.3670	0.000	1	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(NCH)(H){2|C<4>}	C(NC[5]H)(OC)(O)	121.3570	0.000	1	121.3570	0.000	1	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|O<2>,2|H<1>}	C(NC[5]H)(OC)(O)	122.4090	0.802	2	122.3774	0.426	5	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){2|C<4>,2|H<1>}	C(NC[5]H)(OC)(O)	123.0840	0.000	1	122.3774	0.426	5	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C(NC[5]H)(OC)(O)	121.9925	0.513	2	122.3774	0.426	5	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CN)(C[5]O[5]HO)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CN)(C[5]O[5]HO)(NCH)(H){1|C<4>,1|H<1>}	C(NC[5]H)(OC)(O)	120.9780	0.000	1	120.9780	0.000	1	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]FF)(C[5]S[5]HH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]FF)(C[5]S[5]HH)(NCH)(H){1|C<4>,1|H<1>}	C(NC[5]H)(OC)(O)	121.4290	0.000	1	121.4290	0.000	1	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C(NC[5]H)(OC)(O)	121.8852	0.777	4	121.8852	0.604	4	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H){1|C<4>,1|O<1>}	C(NC[5]H)(OC)(O)	119.3450	0.000	1	119.3450	0.000	1	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H){1|O<1>}	C(NC[5]H)(OC)(O)	120.9460	0.000	1	120.9460	0.000	1	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NCH)(H){2|H<1>}	C(NC[5]H)(OC)(O)	119.8655	0.155	2	119.8655	0.024	2	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){1|C<4>,1|O<2>,2|H<1>}	C(NC[5]H)(OC)(O)	122.4710	0.000	1	121.8855	0.686	2	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){1|N<3>,3|H<1>}	C(NC[5]H)(OC)(O)	121.3000	0.000	1	121.8855	0.686	2	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	C(NC[5]H)(OPt)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	C(NC[5]H)(OPt)(O)	123.4620	0.444	2	123.4620	0.197	2	121.4549	1.776	24	121.6205	2.092	29	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	121.5730	0.000	1	121.5730	0.000	1	121.1677	3.542	4	121.6251	2.836	7	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)2(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)2(NCH)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	119.8000	0.000	1	119.8000	0.000	1	121.1677	3.542	4	121.6251	2.836	7	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NCH)(H){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	123.6650	0.000	1	123.6650	0.000	1	121.1677	3.542	4	121.6251	2.836	7	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H){1|O<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	119.6330	0.000	1	119.6330	0.000	1	121.1677	3.542	4	121.6251	2.836	7	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:N-3:O-1:	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCH)(H)	C(NC[6a]H)(NC[5]H)(O)	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C(NC[6a]H)(NC[5]H)(O)	121.6480	0.000	1	121.6480	0.000	1	121.3885	0.135	2	121.6251	2.836	7	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:N-3:O-1:	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	C(NC[5]H)(NHH)(O)	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){2|H<1>,2|N<3>}	C(NC[5]H)(NHH)(O)	121.1290	0.000	1	121.1290	0.000	1	121.3885	0.135	2	121.6251	2.836	7	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:N-3:S-1:	N(C[5]C[5]2H)(CNS)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(NCH)(H)	C(NC[6a]H)(NC[5]H)(S)	N(C[5]C[5]2H)(CNS)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(NCH)(H){2|C<4>,2|H<1>}	C(NC[6a]H)(NC[5]H)(S)	123.9280	0.000	1	123.9280	0.000	1	123.9280	0.000	1	121.6251	2.836	7	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:3:2:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	P-3:N-3:N-2:	N(C[5]C[5]2H)(CNP)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	C(PC[6a]2)(NC[5]H)(NC[6a])	N(C[5]C[5]2H)(CNP)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	C(PC[6a]2)(NC[5]H)(NC[6a])	123.7460	0.000	1	123.7460	0.000	1	123.7460	0.000	1	123.7460	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:3:3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:N-3:N-3:	N(C[5]C[5,5]C[5]H)(CNN)(H)	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(NHH)2	N(C[5]C[5,5]C[5]H)(CNN)(H)	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|O<1>}	C(NC[5]H)(NHH)2	123.8740	0.000	1	123.8740	0.000	1	123.8740	0.000	1	123.8740	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NCH)(H)	C(NC[5]H)(CH3)(O)	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NCH)(H){1|H<1>,2|C<4>}	C(NC[5]H)(CH3)(O)	122.5330	0.000	1	122.5330	0.000	1	121.3128	0.557	6	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(CC3)(O)	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(NCH)(H){1|O<2>,2|C<4>,7|H<1>}	C(NC[5]H)(CC3)(O)	121.0688	0.499	5	121.0688	0.249	5	121.3128	0.557	6	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6]C[5]H)(CCO)(H)	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(CCl3)(O)	N(C[5]C[5,6]C[5]H)(CCO)(H)	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(NC[5]H)(CCl3)(O)	122.8200	0.429	2	122.8200	0.184	2	122.8200	0.184	2	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(CCCN)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C(NC[5]H)(CCCN)(O)	122.9555	1.369	18	122.9555	1.875	18	122.8222	1.248	54	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C(NC[5]H)(CCHN)(O)	123.2725	1.004	11	123.2725	1.008	11	122.8222	1.248	54	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C(NC[5]H)(CCHO)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C(NC[5]H)(CCHO)(O)	120.4690	0.000	1	120.4690	0.000	1	122.8222	1.248	54	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C(NC[5]H)(CC3)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C(NC[5]H)(CC3)(O)	122.6024	0.823	16	122.6024	0.677	16	122.8222	1.248	54	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	C(NC[5]H)(CCHH)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	C(NC[5]H)(CCHH)(O)	122.2340	0.000	1	122.2340	0.000	1	122.8222	1.248	54	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(NCH)(H)	C(NC[5]H)(CH3)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(NCH)(H){1|H<1>,2|C<4>}	C(NC[5]H)(CH3)(O)	123.0622	0.574	5	123.0622	0.329	5	122.8222	1.248	54	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(NCH)(H)	C(NC[5]H)(CH3)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(NCH)(H){1|C<4>,1|H<1>}	C(NC[5]H)(CH3)(O)	122.4930	0.000	1	122.4930	0.000	1	122.8222	1.248	54	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(NCH)(H)	C(NC[5]H)(CF3)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(NCH)(H){1|O<1>,1|S<2>,2|C<3>}	C(NC[5]H)(CF3)(O)	121.0580	0.000	1	121.0580	0.000	1	122.8222	1.248	54	122.6761	1.335	62	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C-4:N-3:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C(CC[6a]3)(NC[5]H)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C(CC[6a]3)(NC[5]H)(O)	123.1065	1.642	4	123.1065	2.696	4	122.9854	2.095	5	122.8151	0.988	14	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C-4:N-3:O-1:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCH)(H)	C(CC[6a]HO)(NC[5]H)(O)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCH)(H){2|H<1>,3|C<3>}	C(CC[6a]HO)(NC[5]H)(O)	122.5010	0.000	1	122.5010	0.000	1	122.9854	2.095	5	122.8151	0.988	14	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C(C[5]C[5]2H)(NC[5]H)(O)	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2H)(NC[5]H)(O)	122.3900	0.812	5	122.7206	0.529	9	122.7206	0.529	9	122.8151	0.988	14	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C(C[5]C[5]2H)(NC[5]H)(O)	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C(C[5]C[5]2H)(NC[5]H)(O)	123.1337	0.350	4	122.7206	0.529	9	122.7206	0.529	9	122.8151	0.988	14	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:1:	4:3:2:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6]-4:N-3:O-2:	N(C[5]C[5]2H)(CC[6]O)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	C(C[6]C[6]N[6]H)(NC[5]H)(OMg)	N(C[5]C[5]2H)(CC[6]O)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	C(C[6]C[6]N[6]H)(NC[5]H)(OMg)	123.9670	0.392	2	123.9670	0.153	2	123.9670	0.153	2	123.9670	0.153	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5,6a]HH)2(COO)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5,6a]HH)2(COO)(NCH){2|C<3>}	C(NC[5]H)(OC)(O)	121.0820	0.000	1	121.0820	0.000	1	119.8267	0.764	10	119.8267	0.764	10	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH){2|H<1>}	C(NC[5]H)(OC)(O)	119.8470	0.000	1	119.8470	0.000	1	119.8267	0.764	10	119.8267	0.764	10	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){1|O<2>,3|H<1>}	C(NC[5]H)(OC)(O)	119.4470	0.897	2	119.1067	0.749	3	119.8267	0.764	10	119.8267	0.764	10	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|N<2>}	C(NC[5]H)(OC)(O)	118.4260	0.000	1	119.1067	0.749	3	119.8267	0.764	10	119.8267	0.764	10	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	C(NC[5]H)(OC)(O)	120.0036	0.723	5	120.0036	0.523	5	119.8267	0.764	10	119.8267	0.764	10	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(COO)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	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>}	C(C[6a]C[6a]2)(NC[5]H)(O)	123.4960	0.000	1	123.4960	0.000	1	123.4960	0.000	1	121.1960	6.393	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH){2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	121.8325	0.559	2	121.8325	0.313	2	121.8325	0.313	2	121.1960	6.393	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:N-3:O-1:	N(C[5]C[5]2C)(CNO)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH)	C(NC[5]H)(NCC)(O)	N(C[5]C[5]2C)(CNO)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH){1|H<1>,1|O<2>}	C(NC[5]H)(NCC)(O)	117.6230	0.000	1	117.6230	0.000	1	117.6230	0.000	1	121.1960	6.393	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5,6a]HH)2(COO)(NCH)	C(NC[5]H)(CCHN)(O)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5,6a]HH)2(COO)(NCH){2|C<3>}	C(NC[5]H)(CCHN)(O)	122.3030	0.000	1	122.3030	0.000	1	120.5702	1.127	20	120.5702	1.127	20	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	C(NC[5]H)(CCHN)(O)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|O<2>}	C(NC[5]H)(CCHN)(O)	121.1602	0.613	5	121.1273	0.307	6	120.5702	1.127	20	120.5702	1.127	20	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	C(NC[5]H)(CCHN)(O)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){4|H<1>}	C(NC[5]H)(CCHN)(O)	120.9630	0.000	1	121.1273	0.307	6	120.5702	1.127	20	120.5702	1.127	20	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(COO)(NCH)	C(NC[5]H)(CCHN)(O)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){2|H<1>,2|O<2>}	C(NC[5]H)(CCHN)(O)	119.7533	1.767	3	120.2103	2.916	4	120.5702	1.127	20	120.5702	1.127	20	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(COO)(NCH)	C(NC[5]H)(CCHN)(O)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){4|H<1>}	C(NC[5]H)(CCHN)(O)	121.5810	0.000	1	120.2103	2.916	4	120.5702	1.127	20	120.5702	1.127	20	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	C(NC[5]H)(CCHN)(O)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	C(NC[5]H)(CCHN)(O)	120.1662	0.731	9	120.1662	0.534	9	120.5702	1.127	20	120.5702	1.127	20	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	4:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5,6a]HH)2(CNO)(NCH)	C(C[5]C[5]N[5]H)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5,6a]HH)2(CNO)(NCH){2|C<3>}	C(C[5]C[5]N[5]H)(NC[5]H)(O)	121.5597	1.361	3	121.5597	1.851	3	121.1835	1.159	17	121.1835	1.159	17	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	4:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	C(C[5]C[5]2N)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){1|O<2>,3|H<1>}	C(C[5]C[5]2N)(NC[5]H)(O)	121.8284	0.748	7	121.3871	0.880	11	121.1835	1.159	17	121.1835	1.159	17	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	4:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	C(C[5]C[5]2N)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|N<2>}	C(C[5]C[5]2N)(NC[5]H)(O)	120.6148	0.751	4	121.3871	0.880	11	121.1835	1.159	17	121.1835	1.159	17	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	4:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH)	C(C[5]C[5]2N)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){1|O<2>,3|H<1>}	C(C[5]C[5]2N)(NC[5]H)(O)	120.5385	0.049	2	120.0607	0.686	3	121.1835	1.159	17	121.1835	1.159	17	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	4:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH)	C(C[5]C[5]2N)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){2|H<1>,2|N<2>}	C(C[5]C[5]2N)(NC[5]H)(O)	119.1050	0.000	1	120.0607	0.686	3	121.1835	1.159	17	121.1835	1.159	17	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH){4|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	126.4120	0.000	1	126.4120	0.000	1	127.0367	0.505	6	127.0367	0.505	6	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:4:3:	3:3:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	127.1616	0.717	5	127.1616	0.515	5	127.0367	0.505	6	127.0367	0.505	6	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:4:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C-4:N-3:	N-3:C-4:O-1:	N(C[5]C[5,5]C[5]C)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5,5]C[5]C)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH){1|C<4>,1|H<1>,1|O<2>}	C(NC[5]H)(CH3)(O)	123.3000	0.000	1	123.3000	0.000	1	123.3000	0.000	1	123.4630	0.121	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:1:	4:4:4:3:	3:4:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH){1|C<4>,1|O<2>}	C(NC[5]H)(CH3)(O)	123.5173	0.405	3	123.5173	0.164	3	123.5173	0.164	3	123.4630	0.121	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:2:	3:3:3:3:	3:2:1:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2C)(COO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO)	C(NC[5]O)(OC)(O)	N(C[5]C[5]2C)(COO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO){1|C<4>}	C(NC[5]O)(OC)(O)	117.2240	0.000	1	117.2240	0.000	1	117.2240	0.000	1	117.2240	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:2:	3:3:3:3:	3:4:1:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO)	C(NC[5]O)(CH3)(O)	N(C[5]C[5]2C)(CCO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO){1|C<3>}	C(NC[5]O)(CH3)(O)	121.2160	0.000	1	121.2160	0.000	1	121.2160	0.000	1	121.2160	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:2:	3:3:4:3:	3:3:1:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-4:N-3:	N-3:N-3:O-1:	N(C[5]C[5]2C)(CNO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(NCO)	C(NC[5]O)(NCC)(O)	N(C[5]C[5]2C)(CNO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(NCO){1|C<3>}	C(NC[5]O)(NCC)(O)	114.6410	0.000	1	114.6410	0.000	1	114.6410	0.000	1	114.6410	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:2:	4:3:3:1:	3:2:1:	C[5]-4:C-3:N-2:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(NC)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[5]2H)(COO)(NC)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCN)(H){1|N<2>,2|C<3>,2|H<1>}	C(NC[5]N)(OC)(O)	120.6680	0.000	1	120.6680	0.000	1	120.6680	0.000	1	120.6680	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:2:	4:3:3:1:	4:3:1:	C[5]-4:C-3:O-2:	C[5]-4:C[5]-3:N-3:H-1:	C-4:N-3:O-1:	N(C[5]C[5]2H)(CCO)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCO)(H)	C(CC[6a]HH)(NC[5]O)(O)	N(C[5]C[5]2H)(CCO)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCO)(H){1|C<4>,2|H<1>}	C(CC[6a]HH)(NC[5]O)(O)	124.6190	0.000	1	124.6190	0.000	1	124.6190	0.000	1	124.6190	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:2:	4:4:3:1:	3:2:1:	C[5]-4:C-3:O-2:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCO)(H)	C(NC[5]O)(OC)(O)	N(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCO)(H){2|C<3>,2|H<1>}	C(NC[5]O)(OC)(O)	125.7380	0.093	2	125.7380	0.009	2	125.7380	0.009	2	125.7380	0.009	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	3:3:2:3:	3:2:1:	C[5]-4:C-3:N-3:	C[5,6a]-3:C[5]-3:S-2:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]S)(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])(NCN)	C(NC[5]N)(OC)(O)	N(C[5]C[5,6a]C[5]S)(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])(NCN){2|C<3>,2|H<1>}	C(NC[5]N)(OC)(O)	117.8480	0.000	2	117.8480	0.000	2	117.8480	0.000	2	117.8480	0.000	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[6a]-3:C-3:	C[5,5a]-3:N[5]-3:N-3:H-1:	N-3:N-3:O-1:	N(C[5]C[5,5a]N[5]H)(C[6a]C[6a]2)(CNO)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(NC[6a]C)(H)	C(NC[6a]C[5])(NC[6a]H)(O)	N(C[5]C[5,5a]N[5]H)(C[6a]C[6a]2)(CNO)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(NC[6a]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(NC[6a]C[5])(NC[6a]H)(O)	117.8870	0.000	1	117.8870	0.000	1	117.8870	0.000	1	117.8870	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	3:3:3:3:	2:3:1:	C[5]-4:C-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	O-2:N-3:O-1:	N(C[5]C[5,6a]C[6a]C[5])(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCN)	C(OC[3x6])(NC[5]N)(O)	N(C[5]C[5,6a]C[6a]C[5])(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCN){3|H<1>,5|C<3>}	C(OC[3x6])(NC[5]N)(O)	116.6170	0.000	1	116.6170	0.000	1	116.6170	0.000	1	116.6170	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5]-4:C-3:N-3:	C[5]-3:N[5]-3:C[6a]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[6a]C[5]N[5])(COO)(NCH)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCN)	C(NC[5]N)(OC)(O)	N(C[5]C[6a]C[5]N[5])(COO)(NCH)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCN){2|H<1>,4|C<3>}	C(NC[5]N)(OC)(O)	117.5400	0.000	1	117.5400	0.000	1	117.5400	0.000	1	120.5007	20.614	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5]-4:C-3:N-3:	N[5]-3:C[5]-3:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]N[5]C)(COO)(NCH)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN)	C(NC[5]N)(OC)(O)	N(C[5]C[5]N[5]C)(COO)(NCH)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN){4|C<3>}	C(NC[5]N)(OC)(O)	125.7280	0.000	1	125.7280	0.000	1	125.7280	0.000	1	120.5007	20.614	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5]-4:C[6a]-3:C-3:	C[5,6a]-3:N[5]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(NC[6a]C)	C(NC[6a]C[5])(OC)(O)	N(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(NC[6a]C){3|C<3>,3|C<4>,3|H<1>}	C(NC[6a]C[5])(OC)(O)	118.2340	0.000	1	118.2340	0.000	1	118.2340	0.000	1	120.5007	20.614	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	3:3:4:3:	3:2:1:	C[5]-4:C-3:N-3:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NCN)	C(NC[5]N)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NCN){2|C<3>,2|H<1>}	C(NC[5]N)(OC)(O)	123.7530	0.438	2	123.7530	0.192	2	123.7530	0.192	2	123.7530	0.192	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C-3:N-3:	C[5]-3:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]C[6])(C[5]C[5]HN)(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]C[6])(C[5]C[5]HN)(NCN)(H){2|C<4>,2|H<1>}	C(NC[5]N)(OC)(O)	124.9040	0.000	1	124.9040	0.000	1	124.9040	0.000	1	124.9040	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:2:3:1:	3:2:1:	C[5]-4:C-3:N-3:	C[5]-4:O[5]-2:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]O[5]H)(COO)(NCH)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[5]O[5]H)(COO)(NCH)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NCN)(H){4|C<3>}	C(NC[5]N)(OC)(O)	124.4040	0.000	1	124.4040	0.000	1	121.2865	19.438	2	122.5923	14.834	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:2:3:1:	3:2:1:	C[5]-4:C-3:N-3:	C[5]-4:O[5]-2:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]O[5]H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[5]O[5]H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(NCN)(H){1|C<4>,1|S<4>,2|C<3>}	C(NC[5]N)(OC)(O)	118.1690	0.000	1	118.1690	0.000	1	121.2865	19.438	2	122.5923	14.834	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:2:3:1:	3:2:1:	C[5]-4:C-3:N-3:	C[5]-4:S[5]-2:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]S[5]H)(COO)(NCH)	C[5](C[5]C[5,5a]C[6a]H)(S[5]C[5,5a])(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[5]S[5]H)(COO)(NCH)	C[5](C[5]C[5,5a]C[6a]H)(S[5]C[5,5a])(NCN)(H){1|N<3>,3|C<3>}	C(NC[5]N)(OC)(O)	125.2040	0.000	1	125.2040	0.000	1	125.2040	0.000	1	122.5923	14.834	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:2:3:1:	3:3:1:	C[5]-4:C-3:C-3:	C[5]-4:O[5]-2:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5]O[5]H)(CCH)(CNO)	C[5](C[5]C[5]HH)(O[5]C[5])(NCC)(H)	C(NC[5]C)(CHN)(H)	N(C[5]C[5]O[5]H)(CCH)(CNO)	C[5](C[5]C[5]HH)(O[5]C[5])(NCC)(H){1|C<4>,1|O<2>,2|H<1>}	C(NC[5]C)(CHN)(H)	116.5350	0.000	1	116.5350	0.000	1	116.5350	0.000	1	116.4440	0.017	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:2:3:1:	3:3:1:	C[5]-4:C-3:C-3:	C[5]-4:O[5]-2:N-3:H-1:	N-3:N-3:O-1:	N(C[5]C[5]O[5]H)(CCH)(CNO)	C[5](C[5]C[5]HH)(O[5]C[5])(NCC)(H)	C(NC[5]C)(NCH)(O)	N(C[5]C[5]O[5]H)(CCH)(CNO)	C[5](C[5]C[5]HH)(O[5]C[5])(NCC)(H){1|C<4>,1|O<2>,2|H<1>}	C(NC[5]C)(NCH)(O)	116.3530	0.000	1	116.3530	0.000	1	116.3530	0.000	1	116.4440	0.017	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C-3:N-3:	C[5,5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5,5]C[5]H)(COO)(NCH)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[5,5]C[5]H)(COO)(NCH)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(NCN)(H){1|C<4>,2|C<3>,2|H<1>}	C(NC[5]N)(OC)(O)	122.5530	0.000	1	122.5530	0.000	1	122.5530	0.000	1	123.6690	4.405	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C-3:N-3:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCN)(H){1|H<1>,2|C<3>}	C(NC[5]N)(OC)(O)	122.3640	0.000	1	122.3640	0.000	1	124.2270	6.942	2	123.6690	4.405	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C-3:N-3:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(NCN)(H){2|C<3>,2|H<1>}	C(NC[5]N)(OC)(O)	126.0900	0.000	1	126.0900	0.000	1	124.2270	6.942	2	123.6690	4.405	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5]-4:C-3:N-3:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[3,5]C[5]H)(COO)(NCH)	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H)(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[3,5]C[5]H)(COO)(NCH)	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H)(NCN)(H){2|C<3>,6|H<1>}	C(NC[5]N)(OC)(O)	120.5300	0.000	1	120.5300	0.000	1	120.5300	0.000	1	123.3615	6.271	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCN)(H){2|H<1>}	C(NC[5]N)(OC)(O)	121.9850	0.000	1	121.9850	0.000	1	124.3053	4.061	3	123.3615	6.271	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCN)(H)	C(NC[5]N)(OC)(O)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCN)(H){2|C<3>,2|H<1>}	C(NC[5]N)(OC)(O)	125.4655	0.216	2	125.4655	0.047	2	124.3053	4.061	3	123.3615	6.271	4	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:3:4:	4:4:3:1:	3:3:1:	C[5]-4:C-3:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H)	C(C[6a]C[6a]2)(NC[5]C)(O)	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(O)	118.5430	0.000	1	118.5430	0.000	1	118.5430	0.000	1	118.5430	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	3:3:3:3:	3:2:1:	C[5]-4:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[6a]C[5])(CH3)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCC)	C(NC[5]C)(OC)(O)	N(C[5]C[5,6a]C[6a]C[5])(CH3)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCC){3|H<1>,4|C<3>}	C(NC[5]C)(OC)(O)	114.8990	0.000	1	114.8990	0.000	1	114.8990	0.000	1	114.8990	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[5]C)(H)	C(NC[5]2)(CH3)(O)	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(NC[5]2)(CH3)(O)	118.3950	0.000	1	118.3950	0.000	1	118.3950	0.000	1	118.3950	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	4:2:4:3:	3:2:1:	C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5]O[5]C)(CCHH)(COO)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC)	C(NC[5]C)(OC)(O)	N(C[5]C[5]O[5]C)(CCHH)(COO)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC){2|C<4>,2|H<1>}	C(NC[5]C)(OC)(O)	125.3460	0.000	1	125.3460	0.000	1	125.3460	0.000	1	125.3460	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:S-4:C-3:	C[5]-4:C[5]-3:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5]2H)(SCOO)(CCH)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(NCS)(H)	C(NC[5]S)(CCH)(H)	N(C[5]C[5]2H)(SCOO)(CCH)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(NCS)(H){1|C<3>,1|H<1>,1|S<4>}	C(NC[5]S)(CCH)(H)	118.3490	0.000	1	118.3490	0.000	1	118.3490	0.000	1	118.3490	0.000	1	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:N-2:O-1:	N(C[5]C[5]2H)(CH3)(CNO)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H)	C(NC[5]C)(NC)(O)	N(C[5]C[5]2H)(CH3)(CNO)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H){1|O<1>,4|C<3>}	C(NC[5]C)(NC)(O)	117.4060	0.000	1	117.4060	0.000	1	117.4060	0.000	1	120.6970	21.661	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(CH3)(COO)	C[5](C[5]C[5,5,6]HH)(C[5]N[5,5]HH)(NCC)(H)	C(NC[5]C)(OC)(O)	N(C[5]C[5]2H)(CH3)(COO)	C[5](C[5]C[5,5,6]HH)(C[5]N[5,5]HH)(NCC)(H){1|C<3>,2|C<4>}	C(NC[5]C)(OC)(O)	123.9880	0.000	1	123.9880	0.000	1	123.9880	0.000	1	120.6970	21.661	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]HH)(CNO)	C[5](C[5]C[5]HH)2(NCC)(H)	C(NC[6a]H)(NC[5]C)(O)	N(C[5]C[5]2H)(CC[6a]HH)(CNO)	C[5](C[5]C[5]HH)2(NCC)(H){4|H<1>}	C(NC[6a]H)(NC[5]C)(O)	125.0270	0.000	1	125.0270	0.000	1	121.6535	22.761	2	121.6535	22.761	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:N-3:O-1:	N(C[5]C[5]2H)(CH3)(CNO)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H)	C(NC[5]C)(NCH)(O)	N(C[5]C[5]2H)(CH3)(CNO)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H){1|O<1>,4|C<3>}	C(NC[5]C)(NCH)(O)	118.2800	0.000	1	118.2800	0.000	1	121.6535	22.761	2	121.6535	22.761	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CH3)(CCO)	C[5](C[5]C[5]HH)2(NCC)(H)	C(NC[5]C)(CCHN)(O)	N(C[5]C[5]2H)(CH3)(CCO)	C[5](C[5]C[5]HH)2(NCC)(H){1|C<3>,3|H<1>}	C(NC[5]C)(CCHN)(O)	119.2390	0.376	2	119.2390	0.142	2	119.2390	0.142	2	120.9220	8.568	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	C[5](C[5]C[5]HH)2(NC[5]C)(H)	C(NC[5]2)(CH3)(O)	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	C[5](C[5]C[5]HH)2(NC[5]C)(H){4|H<1>}	C(NC[5]2)(CH3)(O)	124.2880	0.000	1	124.2880	0.000	1	124.2880	0.000	1	120.9220	8.568	3	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP2_SP2_SP3	N	C[5]	C	4:4:3:	4:4:3:1:	4:3:1:	C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	C-4:N-3:O-1:	N(C[5]C[5]2H)(CCHH)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCC)(H)	C(CN[6a]HH)(NC[5]C)(O)	N(C[5]C[5]2H)(CCHH)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCC)(H){4|H<1>}	C(CN[6a]HH)(NC[5]C)(O)	124.0190	0.184	2	124.0190	0.034	2	124.0190	0.034	2	124.0190	0.034	2	121.8657	5.032	373	121.9487	4.869	404
956	474	930	0:SP3_SP2_SP3	N	C[5,5,6]	C	4:3:1:	4:4:3:3:	3:3:1:	C[5,5,6]-4:C-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:N-3:	N-3:N-3:O-1:	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	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)(NCH)	C(NC[5,5,6]H)2(O)	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	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)(NCH){5|H<1>}	C(NC[5,5,6]H)2(O)	123.8620	0.000	1	123.8620	0.000	1	123.8620	0.000	1	123.8620	0.000	1	123.8620	0.000	1	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5,6]	C	4:3:1:	4:4:4:3:	3:2:1:	C[5,6]-4:C-3:H-1:	C[5,5,6,6]-4:C[5]-4:C[6]-4:N-3:	N-3:O-2:O-1:	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	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)(NCH)	C(NC[5,6]H)(OC)(O)	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	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)(NCH){2|C<3>,3|C<4>,4|H<1>}	C(NC[5,6]H)(OC)(O)	120.1390	0.000	1	120.1390	0.000	1	120.1390	0.000	1	120.1390	0.000	1	120.1390	0.000	1	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	120.2520	0.000	1	120.2520	0.000	1	120.2520	0.000	1	122.1053	2.576	3	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:1:	3:3:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	C(NC[5]H)(OC)(O)	123.0320	0.000	2	123.0320	0.000	2	123.0320	0.000	2	122.1053	2.576	3	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	117.5500	0.000	1	117.5500	0.000	1	118.6200	2.290	2	118.6200	2.290	2	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:1:	3:3:4:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[5]H)(OC)(O)	119.6900	0.000	1	119.6900	0.000	1	118.6200	2.290	2	118.6200	2.290	2	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C(NC[5]H)(OC)(O)	120.8390	0.000	1	120.5680	0.147	2	120.5130	0.083	3	120.5130	0.083	3	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C(NC[5]H)(OC)(O)	120.2970	0.000	1	120.5680	0.147	2	120.5130	0.083	3	120.5130	0.083	3	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:1:	3:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C(NC[5]H)(OC)(O)	120.4030	0.000	1	120.4030	0.000	1	120.5130	0.083	3	120.5130	0.083	3	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:1:	4:3:3:1:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CC)(C[5]O[5]O)(NCH)(H)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CC)(C[5]O[5]O)(NCH)(H){2|H<1>}	C(NC[5]H)(OC)(O)	119.9440	0.000	1	119.9440	0.000	1	119.9440	0.000	1	119.9440	0.000	1	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:1:	4:4:3:3:	3:2:1:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	C(NC[5]H)(OC)(O)	118.2310	0.247	2	118.2310	0.061	2	118.2310	0.061	2	118.2310	0.061	2	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:2:	3:3:3:3:	3:4:1:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO)	C(NC[5]O)(CH3)(O)	N(C[5]C[5]2C)(CCO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NCO){1|C<4>}	C(NC[5]O)(CH3)(O)	122.5200	0.000	1	122.5200	0.000	1	122.5200	0.000	1	122.5200	0.000	1	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:2:	3:3:4:3:	3:3:1:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-4:N-3:	N-3:N-3:O-1:	N(C[5]C[5]2C)(CNO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(NCO)	C(NC[5]O)(NCC)(O)	N(C[5]C[5]2C)(CNO)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(NCO){1|C<3>}	C(NC[5]O)(NCC)(O)	114.5380	0.000	1	114.5380	0.000	1	114.5380	0.000	1	114.5380	0.000	1	119.7264	5.590	14	120.0107	5.910	16
956	474	930	0:SP3_SP2_SP3	N	C[5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5]-4:C-3:N-3:	C[5]-4:C[5]-3:C-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2C)(COO)(NCH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)(NCN)	C(NC[5]N)(OC)(O)	N(C[5]C[5]2C)(COO)(NCH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)(NCN){4|H<1>}	C(NC[5]N)(OC)(O)	117.6110	0.000	1	117.6110	0.000	1	117.6110	0.000	1	117.6110	0.000	1	119.7264	5.590	14	120.0107	5.910	16
956	474	941	0:SP2_SP2_SP3	N	C[5]	N	4:3:2:	4:3:3:1:	3:3:	C[5]-4:C-3:N-2:	C[5]-4:C[5]-3:N-3:H-1:	N-3:C-3:	N(C[5]C[5]2H)(COO)(NC)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCN)(H)	N(NC[5]C)(COO)	N(C[5]C[5]2H)(COO)(NC)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCN)(H){1|N<2>,2|C<3>,2|H<1>}	N(NC[5]C)(COO)	116.0430	0.000	1	116.0430	0.000	1	116.0430	0.000	1	116.0430	0.000	1	116.0430	0.000	1	116.0430	0.000	1
956	474	941	0:SP3_SP2_SP3	N	C[5]	N	4:2:1:	4:4:3:1:	3:3:	C[5]-4:N-2:H-1:	P[5]-4:C[5]-4:N-3:H-1:	C-3:N-3:	N(C[5]C[5]P[5]H)(NC)(H)	C[5](P[5]C[6a]Se[5]Se)(C[5]C[5]CH)(NHN)(H)	N(CC[6a]H)(NC[5]H)	N(C[5]C[5]P[5]H)(NC)(H)	C[5](P[5]C[6a]Se[5]Se)(C[5]C[5]CH)(NHN)(H){1|H<1>,3|C<3>}	N(CC[6a]H)(NC[5]H)	113.0780	0.000	1	113.0780	0.000	1	113.0780	0.000	1	113.0780	0.000	1	113.0780	0.000	1	113.0780	0.000	1
956	474	951	0:SP2_SP-NON_SP3	N	C[5,5,6]	H	4:3:1:	4:4:3:3:	3:	C[5,5,6]-4:C-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:N-3:	N-3:	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	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)(NCH)	H(NC[5,5,6]C)	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	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)(NCH){5|H<1>}	H(NC[5,5,6]C)	115.2920	0.000	1	115.2920	0.000	1	115.2920	0.000	1	115.2920	0.000	1	115.2920	0.000	1	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,5]	H	4:3:1:	3:4:3:3:	3:	C[5,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]N[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(N[5]C[5,6]C[6a])(NC[6a]H)	H(NC[5,5]C[6a])	N(C[5,5]C[5,6a]C[5,5]N[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(N[5]C[5,6]C[6a])(NC[6a]H){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	H(NC[5,5]C[6a])	116.9140	0.000	1	116.9140	0.000	1	116.9140	0.000	1	116.9140	0.000	1	117.6974	0.692	5	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,5]	H	4:3:1:	3:4:4:3:	3:	C[5,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H)	H(NC[5,5]C[6a])	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H){1|S<4>,2|C<3>,4|H<1>}	H(NC[5,5]C[6a])	117.2300	0.000	1	118.1397	0.635	3	118.1397	0.635	3	118.1397	0.635	3	117.6974	0.692	5	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,5]	H	4:3:1:	3:4:4:3:	3:	C[5,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H)	H(NC[5,5]C[6a])	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H){1|S<4>,3|C<3>,3|H<1>}	H(NC[5,5]C[6a])	118.5945	0.172	2	118.1397	0.635	3	118.1397	0.635	3	118.1397	0.635	3	117.6974	0.692	5	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,5]	H	4:3:1:	4:4:3:1:	3:	C[5,5]-4:C-3:H-1:	C[3x5,6]-4:C[5,5,6]-4:N-3:H-1:	N-3:	N(C[5,5]C[3x5,6]C[5,5,6]H)(COO)(H)	C[5,5](C[3x5,6]C[5,5,6]N[5,5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(NCH)(H)	H(NC[5,5]C)	N(C[5,5]C[3x5,6]C[5,5,6]H)(COO)(H)	C[5,5](C[3x5,6]C[5,5,6]N[5,5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(NCH)(H){2|C<4>,4|H<1>}	H(NC[5,5]C)	117.1540	0.000	1	117.1540	0.000	1	117.1540	0.000	1	117.1540	0.000	1	117.6974	0.692	5	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:2:1:	4:4:3:3:	3:	C[5,6]-4:O-2:H-1:	C[5,5]-4:C[5,6]-4:C[6]-3:N-3:	N-3:	N(C[5,6]C[5,5]C[5,6]C[6])(OC)(H)	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6]O[5]H)(C[6]C[6a]C[6])(NHO)	H(NC[5,6]O)	N(C[5,6]C[5,5]C[5,6]C[6])(OC)(H)	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6]O[5]H)(C[6]C[6a]C[6])(NHO){1|S<2>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	H(NC[5,6]O)	126.3410	0.000	1	126.3410	0.000	1	126.3410	0.000	1	126.3410	0.000	1	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	2:3:4:3:	3:	C[5,6]-4:C-3:H-1:	O[5,6]-2:C[6]-3:C[5]-4:N-3:	N-3:	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH)	H(NC[5,6]C)	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	H(NC[5,6]C)	118.3990	0.717	2	117.9203	0.944	3	117.9203	0.944	3	117.9203	0.944	3	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	2:3:4:3:	3:	C[5,6]-4:C-3:H-1:	O[5,6]-2:C[6]-3:C[5]-4:N-3:	N-3:	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH)	H(NC[5,6]C)	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	H(NC[5,6]C)	116.9630	0.000	1	117.9203	0.944	3	117.9203	0.944	3	117.9203	0.944	3	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	2:4:3:3:	3:	C[5,6]-4:C-3:H-1:	O[5,6]-2:C[5]-4:C[6]-3:N-3:	N-3:	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(C[6]C[6]O)(NCH)	H(NC[5,6]C)	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(C[6]C[6]O)(NCH){1|C<2>,2|C<3>,2|H<1>}	H(NC[5,6]C)	118.6190	0.269	2	118.6190	0.072	2	118.6190	0.072	2	118.6190	0.072	2	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	3:4:2:3:	3:	C[5,6]-4:C-3:H-1:	C[6,6a]-3:C[5,6]-4:O[5]-2:N-3:	N-3:	N(C[5,6]C[6,6a]C[5,6]O[5])(CCO)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(NCH)	H(NC[5,6]C)	N(C[5,6]C[6,6a]C[5,6]O[5])(CCO)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(NCH){1|C<4>,3|H<1>,4|C<3>}	H(NC[5,6]C)	118.4730	0.000	1	118.4730	0.000	1	118.4730	0.000	1	118.4730	0.000	1	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:2:3:3:	3:	C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:O[5]-2:C[6]-3:N-3:	N-3:	N(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]O)(NC[6a]H)	H(NC[5,6]C[6a])	N(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]O)(NC[6a]H){1|C<4>,2|C<3>,4|H<1>}	H(NC[5,6]C[6a])	114.4600	0.000	1	114.4600	0.000	1	114.4600	0.000	1	114.4600	0.000	1	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:2:4:3:	3:	C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:O[6]-2:C[5]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[5]O[6])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5]N[6]C)(O[6]C[6,6a])(C[5]C[5]HH)(NC[6a]H)	H(NC[5,6]C[6a])	N(C[5,6]C[5,6]C[5]O[6])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5]N[6]C)(O[6]C[6,6a])(C[5]C[5]HH)(NC[6a]H){2|C<3>,5|H<1>}	H(NC[5,6]C[6a])	112.7070	0.000	1	112.7070	0.000	1	112.7070	0.000	1	112.7070	0.000	1	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){3|C<4>,3|H<1>}	H(NC[5,6]C)	118.1465	2.420	2	118.1465	5.858	2	119.6622	5.927	10	119.8255	5.628	11	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H){2|C<4>,2|H<1>}	H(NC[5,6]C)	119.0445	0.103	2	119.0445	0.011	2	119.6622	5.927	10	119.8255	5.628	11	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NCH)(H)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NCH)(H){2|H<1>,4|C<4>}	H(NC[5,6]C)	123.0080	0.793	2	123.0080	0.629	2	119.6622	5.927	10	119.8255	5.628	11	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){1|C<3>,2|H<1>,3|C<4>}	H(NC[5,6]C)	119.3605	2.756	2	119.3605	7.593	2	119.6622	5.927	10	119.8255	5.628	11	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NCH)(H)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NCH)(H){1|C<3>,1|C<4>,4|H<1>}	H(NC[5,6]C)	120.9500	0.000	1	120.9500	0.000	1	119.6622	5.927	10	119.8255	5.628	11	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(CPdN)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5,6]H)(CPdN)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){3|C<4>,3|H<1>}	H(NC[5,6]C)	116.5530	0.000	1	116.5530	0.000	1	119.6622	5.927	10	119.8255	5.628	11	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:1:	3:	C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]H)(H)	H(NC[5,6]C[6a])	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]H)(H){1|C<4>,5|H<1>}	H(NC[5,6]C[6a])	121.4580	0.000	1	121.4580	0.000	1	121.4580	0.000	1	119.8255	5.628	11	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:3:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6,6]-4:C[5]-4:C[6]-3:N-3:	N-3:	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	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]O)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	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]O)(NCH){2|C<3>,3|C<4>,4|H<1>}	H(NC[5,6]C)	117.1540	0.000	1	117.1540	0.000	1	117.1540	0.000	1	117.6412	5.764	12	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:3:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	N-3:	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(CNO)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	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>}	H(NC[5,6]C)	118.1840	0.000	1	118.1840	0.000	1	117.4673	7.315	7	117.6412	5.764	12	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:3:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	N-3:	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(COO)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	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>}	H(NC[5,6]C)	118.5700	0.000	1	118.5700	0.000	1	117.4673	7.315	7	117.6412	5.764	12	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:3:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	N-3:	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	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>}	H(NC[5,6]C)	117.1034	3.221	5	117.1034	10.374	5	117.4673	7.315	7	117.6412	5.764	12	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:3:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:N-3:	N-3:	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,1|O<2>,4|H<1>}	H(NC[5,6]C)	118.0170	0.000	1	116.3075	5.845	2	116.3075	5.845	2	117.6412	5.764	12	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:3:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:N-3:	N-3:	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH){1|C<4>,1|N<2>,2|O<2>,3|H<1>}	H(NC[5,6]C)	114.5980	0.000	1	116.3075	5.845	2	116.3075	5.845	2	117.6412	5.764	12	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:3:	3:	C[5,6]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]O)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]O)(NCH){1|H<1>,6|C<3>}	H(NC[5,6]C)	120.0630	0.000	1	120.0630	0.000	1	120.0630	0.000	1	117.6412	5.764	12	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:3:3:	3:	C[5,6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C[5]-3:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(NCH){1|C<3>,1|C<4>,4|H<1>}	H(NC[5,6]C)	119.5910	0.000	1	119.5910	0.000	1	119.5910	0.000	1	117.6412	5.764	12	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:4:3:	3:	C[5,6]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(CNO)(H)	C[5,6](C[5,6]C[5,5]O[6]C)(C[5]C[5]HH)(C[6]O[6]CH)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,6]C[5]C[6])(CNO)(H)	C[5,6](C[5,6]C[5,5]O[6]C)(C[5]C[5]HH)(C[6]O[6]CH)(NCH){1|O<1>,1|O<2>,2|C<4>}	H(NC[5,6]C)	118.8540	0.000	1	118.8540	0.000	1	118.8540	0.000	1	118.8540	0.000	1	118.5336	8.197	33	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	3:4:1:	3:3:3:2:	3:	C[5a]-3:C[5]-4:H-1:	C[5,6a]-3:N[5]-3:N-3:N-2:	N-3:	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Cd)(NC[5a]H)(NC[5a])	H(NC[5a]C[5])	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Cd)(NC[5a]H)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	H(NC[5a]C[5])	114.4565	5.461	2	114.4565	29.822	2	114.4565	29.822	2	115.1863	16.509	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	3:4:1:	3:3:3:2:	3:	C[6a]-3:C[5]-4:H-1:	C[5]-3:C[5]-3:N-3:C-2:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(NC[6a]H)(CN)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(NC[6a]H)(CN){1|C<3>}	H(NC[6a]C[5])	116.6460	0.000	1	116.6460	0.000	1	116.6460	0.000	1	115.1863	16.509	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	3:4:1:	3:3:3:4:	3:	C[6a]-3:C[5]-4:H-1:	C[5]-3:C[5]-3:N-3:C-4:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2C)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(NC[6a]H)(CH3)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2C)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(NC[6a]H)(CH3){1|C<3>,1|C<4>}	H(NC[6a]C[5])	117.7960	0.000	1	117.7960	0.000	1	117.7960	0.000	1	117.7960	0.000	1	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(NC[6a]H)(H){1|C<3>,1|H<1>}	H(NC[6a]C[5])	115.4660	0.000	1	115.4660	0.000	1	117.0140	4.793	2	117.0947	2.416	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(NC[6a]H)(H){2|C<3>,2|H<1>}	H(NC[6a]C[5])	118.5620	0.000	1	118.5620	0.000	1	117.0140	4.793	2	117.0947	2.416	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H){1|O<1>,2|H<1>}	H(NC[6a]C[5])	117.2560	0.000	1	117.2560	0.000	1	117.2560	0.000	1	117.0947	2.416	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	3:4:1:	4:3:3:3:	3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]3)(H)	C[5](C[5]C[5,6a]C[5]F)(C[5]N[5]C)(C[5]N[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]3)(H)	C[5](C[5]C[5,6a]C[5]F)(C[5]N[5]C)(C[5]N[5]O)(NC[6a]H){1|N<3>,1|O<1>,3|C<3>}	H(NC[6a]C[5])	118.0000	0.000	1	118.0000	0.000	1	118.0000	0.000	1	118.0000	0.000	1	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)2(NC[5a]H)(H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)2(NC[5a]H)(H){4|H<1>}	H(NC[5a]C[5])	118.2870	0.074	2	118.2870	0.005	2	118.9510	1.325	3	118.1585	3.396	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NC[5a]H)(H)	H(NC[5a]C[5])	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NC[5a]H)(H){1|O<1>}	H(NC[5a]C[5])	120.2790	0.000	1	120.2790	0.000	1	118.9510	1.325	3	118.1585	3.396	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<3>,1|O<2>,2|C<4>}	H(NC[6a]C[5])	115.7810	0.000	1	115.7810	0.000	1	115.7810	0.000	1	118.1585	3.396	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:1:1:	4:3:4:3:	3:	C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5]C)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NHH){1|O<1>,2|H<1>}	H(NC[5]H)	119.9895	0.009	2	119.9895	0.000	2	119.9895	0.000	2	119.9895	0.000	2	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	2:3:3:1:	3:	C[5]-4:C[6a]-3:H-1:	O[5]-2:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](O[5]C[5,6])(C[5]C[5]H)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](O[5]C[5,6])(C[5]C[5]H)(NC[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(NC[6a]C[5])	117.6750	0.000	1	117.6750	0.000	1	117.6750	0.000	1	117.6750	0.000	1	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:2:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	H(NC[6a]C[5])	117.6258	1.889	21	117.6258	3.569	21	117.6821	3.469	22	117.6821	3.469	22	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:2:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	H(NC[6a]C[5])	118.8640	0.000	1	118.8640	0.000	1	117.6821	3.469	22	117.6821	3.469	22	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:2:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:N-3:	N-3:	N(C[5]C[5]O[5]C)(CC[6]O)(H)	C[5](C[5]N[5,6]O)(O[5]C[5,6])(CH3)(NCH)	H(NC[5]C)	N(C[5]C[5]O[5]C)(CC[6]O)(H)	C[5](C[5]N[5,6]O)(O[5]C[5,6])(CH3)(NCH){1|O<2>,2|C<4>}	H(NC[5]C)	117.6990	2.328	2	117.6990	5.419	2	117.6990	5.419	2	117.6990	5.419	2	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:2:3:	3:	C[5]-4:C-3:H-1:	C[5]-3:C[6a]-3:O[5]-2:N-3:	N-3:	N(C[5]C[6a]C[5]O[5])(CCO)(H)	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(NCH)	H(NC[5]C)	N(C[5]C[6a]C[5]O[5])(CCO)(H)	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(NCH){2|H<1>,4|C<3>}	H(NC[5]C)	117.4690	0.000	1	117.4690	0.000	1	117.4690	0.000	1	117.4690	0.000	1	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NCH)(H){1|H<1>,1|O<1>,2|C<3>}	H(NC[5]C)	118.6200	0.000	1	118.6200	0.000	1	118.6200	0.000	1	112.4237	71.902	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:1:	3:	C[5]-4:C-3:H-1:	N[5]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]N[5]2H)(CNN)(H)	C[5](N[5]C[5]C)2(NCH)(H)	H(NC[5]C)	N(C[5]N[5]2H)(CNN)(H)	C[5](N[5]C[5]C)2(NCH)(H){4|H<1>}	H(NC[5]C)	113.0950	0.000	1	113.0950	0.000	1	113.0950	0.000	1	112.4237	71.902	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:1:	3:	C[5]-4:C[6]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(C[6]C[6]N[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[6]H)(H)	H(NC[5]C[6])	N(C[5]C[5,6a]N[5]H)(C[6]C[6]N[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[6]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(NC[5]C[6])	116.6190	0.000	1	116.6190	0.000	1	116.6190	0.000	1	112.4237	71.902	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(NC[6a]C[5])	99.6761	0.000	1	102.3006	13.775	2	108.7360	131.134	3	112.4237	71.902	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H){1|H<1>,3|C<3>}	H(NC[6a]C[5])	104.9250	0.000	1	102.3006	13.775	2	108.7360	131.134	3	112.4237	71.902	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H){1|H<1>,1|N<3>,4|C<3>}	H(NC[6a]C[5])	121.6070	0.000	1	121.6070	0.000	1	108.7360	131.134	3	112.4237	71.902	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:2:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-2:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(CC)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(CC){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	119.9220	0.000	1	119.9220	0.000	1	119.9220	0.000	1	119.0077	2.997	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:2:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:O-2:	N-3:	N(C[5]C[5,6a]C[5]O)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(OO)	H(NC[5]C)	N(C[5]C[5,6a]C[5]O)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(OO){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	117.0110	0.000	1	117.0110	0.000	1	117.0110	0.000	1	119.0077	2.997	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:2:	3:	C[5]-4:C-3:H-1:	C[5]-3:C[5]-3:N-3:O-2:	N-3:	N(C[5]C[5]2O)(CC[6a]O)(H)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(NCH)(OH)	H(NC[5]C)	N(C[5]C[5]2O)(CC[6a]O)(H)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(NCH)(OH){2|C<3>}	H(NC[5]C)	120.0900	0.000	1	120.0900	0.000	1	120.0900	0.000	1	119.0077	2.997	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	119.3885	7.060	2	119.3885	49.850	2	118.9107	25.610	3	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	117.9550	0.000	1	117.9550	0.000	1	118.9107	25.610	3	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(NCH){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(NC[5]C)	118.2670	0.000	1	118.2670	0.000	1	118.2670	0.000	1	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	120.8530	0.000	1	120.8530	0.000	1	120.8530	0.000	1	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(NCH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	H(NC[5]C)	117.0090	0.178	2	117.0090	0.032	2	117.0090	0.032	2	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[6a]C[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(NCH){3|H<1>,4|C<3>}	H(NC[5]C)	119.5345	0.322	4	119.5345	0.104	4	118.7319	4.545	8	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	H(NC[5]C)	115.0620	0.000	1	115.0620	0.000	1	118.7319	4.545	8	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,2|O<2>,4|C<3>}	H(NC[5]C)	118.7730	0.000	1	118.8850	7.693	3	118.7319	4.545	8	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCH){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	H(NC[5]C)	118.9410	3.920	2	118.8850	7.693	3	118.7319	4.545	8	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	H(NC[5]C)	117.2460	0.000	1	117.2460	0.000	1	118.8657	2.460	3	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]N[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(NCH){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	H(NC[5]C)	119.6755	0.992	2	119.6755	0.984	2	118.8657	2.460	3	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:N-3:	N-3:	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH)	H(NC[5]C)	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	H(NC[5]C)	120.0455	0.462	2	120.0455	0.213	2	120.0455	0.213	2	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-3:N[5]-3:C[6a]-3:N-3:	N-3:	N(C[5]C[6a]C[5]N[5])(CCO)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCH)	H(NC[5]C)	N(C[5]C[6a]C[5]N[5])(CCO)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	H(NC[5]C)	114.2920	0.000	1	114.2920	0.000	1	114.2920	0.000	1	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5a]-3:C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5a]C[5]2)(COO)(H)	C[5](C[5a]C[5a]2)(C[5]N[5]C)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5a]C[5]2)(COO)(H)	C[5](C[5a]C[5a]2)(C[5]N[5]C)(C[5]N[5]O)(NCH){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>}	H(NC[5]C)	119.0890	1.171	2	119.0890	1.371	2	119.0890	1.371	2	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[6a]-3:C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NCH){3|C<3>,3|H<1>}	H(NC[5]C)	118.6500	0.000	1	118.6500	0.000	1	118.9115	0.137	2	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[6a]-3:C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)(NCH)	H(NC[5]C)	N(C[5]C[6a]C[5]2)(CC[6a]O)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)(NCH){1|C<4>,2|C<3>,2|H<1>}	H(NC[5]C)	119.1730	0.000	1	119.1730	0.000	1	118.9115	0.137	2	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-3:	N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCO)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	H(NC[6a]C[5])	116.9510	0.000	1	116.9510	0.000	1	116.9510	0.000	1	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[6a]C[5])	116.3190	0.000	1	116.3190	0.000	1	116.3190	0.000	1	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]N[5]O)(NC[6a]H){2|C<3>,2|N<2>,3|H<1>}	H(NC[6a]C[5])	108.7490	0.000	1	108.7490	0.000	1	108.7490	0.000	1	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H){3|H<1>,5|C<3>}	H(NC[6a]C[5])	104.5377	10.316	2	107.5155	79.808	3	107.5155	79.808	3	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NC[6a]H){4|C<3>,4|H<1>}	H(NC[6a]C[5])	113.4710	0.000	1	107.5155	79.808	3	107.5155	79.808	3	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C[6a]-3:H-1:	C[6a]-3:C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NC[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(NC[6a]C[5])	116.4380	0.000	1	116.4380	0.000	1	116.4380	0.000	1	117.1159	22.303	32	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:4:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH){1|H<1>,3|C<3>}	H(NC[6a]C[5])	112.0865	0.383	2	112.0865	0.146	2	114.8921	11.626	7	114.8921	11.626	7	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:4:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CCHH)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CCHH){1|H<1>,2|C<3>}	H(NC[6a]C[5])	117.1220	0.000	1	117.1220	0.000	1	114.8921	11.626	7	114.8921	11.626	7	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:4:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CH3)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CH3){1|H<1>,2|C<3>}	H(NC[6a]C[5])	117.8090	0.000	1	117.8090	0.000	1	114.8921	11.626	7	114.8921	11.626	7	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:4:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCCH)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[6a]C[5])	117.1920	0.000	1	117.1920	0.000	1	114.8921	11.626	7	114.8921	11.626	7	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:4:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHH)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHH){2|C<3>,2|H<1>}	H(NC[6a]C[5])	109.8870	0.000	1	109.8870	0.000	1	114.8921	11.626	7	114.8921	11.626	7	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:4:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHO)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHO){1|C<4>,1|H<1>,2|C<3>}	H(NC[6a]C[5])	118.0620	0.000	1	118.0620	0.000	1	114.8921	11.626	7	114.8921	11.626	7	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	118.4110	0.000	1	118.4110	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(NCH){1|H<1>,2|C<3>}	H(NC[5]C)	119.8670	0.000	1	119.8670	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	120.3720	0.000	1	120.3720	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]N[5,6]O)(CHHN)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]N[5,6]O)(CHHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	119.1070	0.000	1	119.1070	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	119.6080	0.119	2	119.6080	0.014	2	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	118.0590	0.000	1	118.0590	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	117.3980	0.000	1	117.3980	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	120.1140	0.748	3	120.1140	0.559	3	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	119.3990	0.000	1	119.3990	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	120.1680	0.000	1	120.1680	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	119.4148	0.460	6	119.4148	0.212	6	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CN)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CN)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	119.9980	0.000	1	119.9980	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	118.0815	1.639	4	118.0815	2.687	4	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	120.9570	0.000	1	120.9570	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFNS)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CFNS)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	117.8270	0.000	1	117.8270	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	119.9560	0.000	1	119.9560	0.000	1	119.2553	1.248	27	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:P-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]P)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(PO3)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]P)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(PO3)(NCH){1|H<1>,2|C<3>}	H(NC[5]C)	125.5160	0.000	1	125.5160	0.000	1	125.5160	0.000	1	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)(NCH){1|C<3>,1|C<4>,1|H<1>}	H(NC[5]C)	121.4990	0.000	1	121.4990	0.000	1	121.3235	0.062	2	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]CO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]CO)(NCH){1|C<3>}	H(NC[5]C)	121.1480	0.000	1	121.1480	0.000	1	121.3235	0.062	2	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]N[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]2H)(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,6a]N[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]2H)(NC[6a]H){1|H<1>,1|O<1>,2|C<3>}	H(NC[6a]C[5])	116.3670	0.000	1	116.3670	0.000	1	116.3670	0.000	1	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]S)	120.5250	0.000	1	118.9980	4.663	2	120.2658	3.156	5	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){2|C<3>,2|C<4>}	H(NC[5]S)	117.4710	0.000	1	118.9980	4.663	2	120.2658	3.156	5	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]HH)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]HH)(NHS){1|Br<1>,1|C<4>,2|C<3>}	H(NC[5]S)	122.3290	0.000	1	122.3290	0.000	1	120.2658	3.156	5	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CF3)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CF3)(NHS){2|C<3>,2|H<1>}	H(NC[5]S)	120.5020	0.615	2	120.5020	0.378	2	120.2658	3.156	5	119.6042	2.913	36	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:2:3:	3:	C[5]-4:C-3:H-1:	C[5]-3:C-4:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5]C)(CC[6a]O)(H)	C[5](C[5]N[5]O)(CC[6a]HH)(O[5]C[5])(NCH)	H(NC[5]C)	N(C[5]C[5]O[5]C)(CC[6a]O)(H)	C[5](C[5]N[5]O)(CC[6a]HH)(O[5]C[5])(NCH){1|C<3>,1|H<1>,1|S<4>}	H(NC[5]C)	118.7700	0.000	1	118.7700	0.000	1	118.7700	0.000	1	118.7700	0.000	1	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5,5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5,5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NCH)(H){4|C<3>,4|H<1>}	H(NC[5]C)	118.7420	0.000	1	118.7420	0.000	1	118.7420	0.000	1	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	H(NC[5]C)	117.7110	0.000	1	117.7110	0.000	1	120.3486	32.284	5	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	H(NC[5]C)	118.6300	0.000	1	118.6300	0.000	1	120.3486	32.284	5	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CC[6a]S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC[6a]S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	H(NC[5]C)	115.2700	0.000	1	115.2700	0.000	1	120.3486	32.284	5	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	H(NC[5]C)	130.0120	0.000	1	130.0120	0.000	1	120.3486	32.284	5	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NCH)(H){1|H<1>,3|C<3>}	H(NC[5]C)	120.1200	0.000	1	120.1200	0.000	1	120.3486	32.284	5	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C-3:H-1:	N[5,5]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]N[5,5]C[5]H)(CCO)(H)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]N[5,5]C[5]H)(CCO)(H)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(NCH)(H){1|H<1>,1|N<3>,4|C<3>}	H(NC[5]C)	118.6090	0.000	1	118.6090	0.000	1	118.6090	0.000	1	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CC)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CC)(NC[6a]H)(H){1|O<1>,2|C<3>}	H(NC[6a]C[5])	117.0760	0.000	1	117.0760	0.000	1	117.0760	0.000	1	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3,5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[3,5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[3,5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(NC[6a]H)(H){1|N<3>,2|C<3>,6|H<1>}	H(NC[6a]C[5])	117.6300	0.789	2	117.6300	0.623	2	117.6300	0.623	2	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5,6]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(NC[6a]H)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	H(NC[6a]C[5])	117.7910	0.000	1	117.7910	0.000	1	117.7910	0.000	1	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(NC[6a]H)(H){1|H<1>,2|C<3>}	H(NC[6a]C[5])	117.9880	0.000	1	117.9880	0.000	1	117.9880	0.000	1	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:H-1:	N[5]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	H(NC[6a]C[5])	117.7650	2.724	2	117.7650	7.419	2	117.7650	7.419	2	118.7671	12.209	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,1|S<2>,4|C<3>}	H(NC[5]C)	119.9590	0.000	1	119.9590	0.000	1	119.3020	0.694	10	119.5257	0.891	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(NC[5]C)	119.2935	0.721	4	119.2935	0.519	4	119.3020	0.694	10	119.5257	0.891	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	H(NC[5]C)	118.7080	0.000	1	118.7080	0.000	1	119.3020	0.694	10	119.5257	0.891	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	H(NC[5]C)	119.3810	0.000	1	119.3810	0.000	1	119.3020	0.694	10	119.5257	0.891	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	H(NC[5]C)	119.5600	0.000	1	119.5600	0.000	1	119.3020	0.694	10	119.5257	0.891	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	H(NC[5]C)	117.7470	0.000	1	117.7470	0.000	1	119.3020	0.694	10	119.5257	0.891	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	H(NC[5]C)	120.4910	0.000	1	120.4910	0.000	1	119.3020	0.694	10	119.5257	0.891	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[6]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]C[6])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2N)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C[6])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2N)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	H(NC[5]C)	120.3720	0.000	1	120.3720	0.000	1	120.3720	0.000	1	119.5257	0.891	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:N-3:	N-3:	N(C[5]C[6a]C[5]N[5])(COO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(NCH)	H(NC[5]C)	N(C[5]C[6a]C[5]N[5])(COO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(NCH){2|H<1>,3|C<3>}	H(NC[5]C)	119.2345	0.243	2	119.2345	0.059	2	119.2345	0.059	2	119.5257	0.891	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[5]2)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NHS){1|C<4>,2|H<1>,4|C<3>}	H(NC[5]S)	121.4990	0.000	1	121.4990	0.000	1	121.4990	0.000	1	119.5257	0.891	14	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,5]-4:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5,5]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,5]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NC[6a]H)(H){1|O<2>,2|C<4>,2|H<1>}	H(NC[6a]C[5])	115.2010	0.836	2	115.2010	0.699	2	115.2010	0.699	2	116.5152	6.569	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5]-4:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H){4|H<1>}	H(NC[6a]C[5])	115.1420	3.231	2	115.1420	10.442	2	117.1723	8.988	4	116.5152	6.569	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:2:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5]-4:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H){1|C<4>,1|O<2>,2|H<1>}	H(NC[6a]C[5])	119.2025	0.185	2	119.2025	0.034	2	117.1723	8.988	4	116.5152	6.569	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:2:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:O[5]-2:C-3:N-3:	N-3:	N(C[5]C[5]O[5]C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(COO)(NCH)	H(NC[5]C)	N(C[5]C[5]O[5]C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(COO)(NCH){1|Br<1>,2|C<3>}	H(NC[5]C)	119.6630	0.000	1	119.6630	0.000	1	119.6630	0.000	1	119.6630	0.000	1	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:2:4:3:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:O[5]-2:C-4:N-3:	N-3:	N(C[5]C[5,5]O[5]C)(CNO)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(NCH)	H(NC[5]C)	N(C[5]C[5,5]O[5]C)(CNO)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(NCH){1|O<2>,2|C<4>,2|H<1>}	H(NC[5]C)	117.7690	0.000	1	117.7690	0.000	1	117.7690	0.000	1	117.6380	0.034	2	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:2:4:3:	3:	C[5]-4:C-3:H-1:	P[5]-4:S[5]-2:C-4:N-3:	N-3:	N(C[5]P[5]S[5]C)(CCO)(H)	C[5](P[5]C[5,6a]C[6a]2)(S[5]C[5,6a])(CH3)(NCH)	H(NC[5]C)	N(C[5]P[5]S[5]C)(CCO)(H)	C[5](P[5]C[5,6a]C[6a]2)(S[5]C[5,6a])(CH3)(NCH){6|C<3>}	H(NC[5]C)	117.5070	0.000	1	117.5070	0.000	1	117.5070	0.000	1	117.6380	0.034	2	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(NCH)(H){1|C<3>,1|N<3>,3|H<1>}	H(NC[5]C)	119.9410	0.000	1	119.9410	0.000	1	119.6590	0.159	2	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(NCH)(H){1|C<3>,2|C<4>}	H(NC[5]C)	119.3770	0.000	1	119.3770	0.000	1	119.6590	0.159	2	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5,6]-4:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6]N[5]H)(COO)(H)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6]N[5]H)(COO)(H)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(NCH)(H){1|C<4>,2|H<1>,4|C<3>}	H(NC[5]C)	118.8675	0.015	2	118.8675	0.000	2	118.8675	0.000	2	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H){2|H<1>}	H(NC[5]C)	119.2785	0.095	2	119.2785	0.009	2	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H){2|H<1>}	H(NC[5]C)	118.6300	0.000	1	118.6300	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H){1|C<4>,1|H<1>}	H(NC[5]C)	119.2960	0.000	1	119.2960	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]O)(NCH)(H){5|C<3>}	H(NC[5]C)	118.9010	0.000	1	118.9010	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H){1|H<1>,2|C<4>}	H(NC[5]C)	119.4730	0.000	1	119.4730	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H){2|C<4>}	H(NC[5]C)	121.8260	0.000	1	121.8260	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(NCH)(H){1|C<4>,3|C<3>}	H(NC[5]C)	119.7990	0.615	2	119.7990	0.378	2	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H){1|H<1>,2|C<4>}	H(NC[5]C)	119.1180	0.000	1	119.1180	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NCH)(H){1|H<1>,2|C<4>}	H(NC[5]C)	119.8020	0.000	1	119.8020	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5]O)(NCH)(H){1|H<1>,2|C<4>}	H(NC[5]C)	116.8780	0.000	1	116.8780	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H){1|O<1>,1|O<2>}	H(NC[5]C)	120.5430	3.044	3	120.5430	9.266	3	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H){2|C<4>}	H(NC[5]C)	120.9760	0.000	1	120.9760	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H){2|H<1>}	H(NC[5]C)	118.0950	0.000	1	118.0950	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(NCH)(H){1|C<3>,2|H<1>}	H(NC[5]C)	118.9150	0.000	1	118.9150	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H){1|C<3>,1|H<1>}	H(NC[5]C)	121.4140	0.068	2	121.4140	0.005	2	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(NCH)(H){1|C<3>,1|C<4>}	H(NC[5]C)	119.7670	0.000	1	119.7670	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]S[5]HH)(C[5]N[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]S[5]HH)(C[5]N[5]O)(NCH)(H){1|C<4>}	H(NC[5]C)	119.6780	0.000	1	119.6780	0.000	1	119.7258	2.236	22	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]N[5]H)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]N[5]H)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H){4|H<1>}	H(NC[5]C)	120.5555	0.419	2	120.5555	0.176	2	120.5555	0.176	2	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NC[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(NC[6a]C[5])	110.4480	0.000	1	110.4480	0.000	1	110.4480	0.000	1	119.3993	4.755	29	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:2:	3:	C[5]-4:C[6a]-3:H-1:	C[5]-4:N[5]-3:N-3:N-2:	N-3:	N(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(NC)	H(NC[6a]C[5])	N(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(NC){1|O<1>,2|H<1>}	H(NC[6a]C[5])	123.2300	0.000	1	123.2300	0.000	1	123.2300	0.000	1	123.2300	0.000	1	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH){1|N<3>,1|O<2>,2|C<4>,4|C<3>,4|H<1>}	H(NC[5]C)	119.1970	0.000	1	119.1970	0.000	1	119.1970	0.000	1	119.0253	0.857	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	H(NC[5]C)	119.8530	0.000	1	119.8530	0.000	1	119.8530	0.000	1	119.0253	0.857	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:N-3:	N-3:	N(C[5]C[6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH)	H(NC[5]C)	N(C[5]C[6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	H(NC[5]C)	118.0260	0.000	1	118.0260	0.000	1	118.0260	0.000	1	119.0253	0.857	3	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	C[5](C[5,5]N[5,5]C[3]C[5])(C[5]O[5]O)(CC[6a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	C[5](C[5,5]N[5,5]C[3]C[5])(C[5]O[5]O)(CC[6a]HH)(NCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	H(NC[5]C)	120.5090	0.000	1	120.5090	0.000	1	120.5090	0.000	1	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6]C[5]C)(CCO)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(NCH)	H(NC[5]C)	N(C[5]C[5,6]C[5]C)(CCO)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(NCH){1|H<1>,2|C<4>}	H(NC[5]C)	119.7270	0.000	1	119.7270	0.000	1	119.1300	0.684	5	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)(NCH){1|C<4>,2|C<3>,2|H<1>}	H(NC[5]C)	118.2340	0.008	2	118.2340	0.000	2	119.1300	0.684	5	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH)	H(NC[5]C)	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH){1|C<4>,2|C<3>,2|H<1>}	H(NC[5]C)	119.7275	0.245	2	119.7275	0.060	2	119.1300	0.684	5	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HH)(NCH){1|C<4>,1|H<1>,1|S<2>}	H(NC[5]C)	119.3540	0.000	1	119.3540	0.000	1	119.4070	0.704	10	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH){2|H<1>}	H(NC[5]C)	118.2045	0.524	2	118.2045	0.275	2	119.4070	0.704	10	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]O)(CC[6a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]O)(CC[6a]HH)(NCH){1|C<4>,2|C<3>}	H(NC[5]C)	119.9390	0.431	6	119.9390	0.186	6	119.4070	0.704	10	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(NCH){1|C<4>,3|C<3>}	H(NC[5]C)	118.6730	0.000	1	118.6730	0.000	1	119.4070	0.704	10	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH){1|O<1>,2|H<1>}	H(NC[5]C)	118.3600	0.000	1	118.3600	0.000	1	118.1981	0.403	16	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH){1|O<1>,2|H<1>}	H(NC[5]C)	118.4760	0.000	1	118.4760	0.000	1	118.1981	0.403	16	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(NCH){1|H<1>,1|O<1>,1|O<2>}	H(NC[5]C)	118.8990	0.197	2	118.8990	0.039	2	118.1981	0.403	16	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH){1|O<1>,2|H<1>}	H(NC[5]C)	118.2460	0.000	1	118.2460	0.000	1	118.1981	0.403	16	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH){1|O<1>,2|H<1>}	H(NC[5]C)	117.1520	0.000	1	117.1520	0.000	1	118.1981	0.403	16	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH){1|O<1>,2|H<1>}	H(NC[5]C)	117.8976	0.519	8	117.8976	0.269	8	118.1981	0.403	16	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(NCH){1|O<1>,2|H<1>}	H(NC[5]C)	118.9780	0.069	2	118.9780	0.005	2	118.1981	0.403	16	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:4:3:	3:	C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(NHN)	H(NC[5]N)	N(C[5]C[5]N[5]C)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(NHN){1|C<4>}	H(NC[5]N)	123.1290	0.000	1	123.1290	0.000	1	123.1290	0.000	1	118.9251	1.447	33	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[3,5]C[5]H)(COO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[3,5]C[5]H)(COO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCH)(H){1|C<4>,2|H<1>}	H(NC[5]C)	118.6340	0.000	1	118.6340	0.000	1	118.6340	0.000	1	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NCH)(H){1|H<1>,2|C<4>}	H(NC[5]C)	120.1060	0.000	1	120.1060	0.000	1	119.6242	3.604	11	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(NCH)(H){1|O<2>,2|C<4>,7|H<1>}	H(NC[5]C)	119.4574	0.291	5	119.4574	0.085	5	119.6242	3.604	11	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(CHO)(H)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,5]C[5]H)(CHO)(H)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]HH)(NCH)(H){1|H<1>,1|O<2>,4|C<3>}	H(NC[5]C)	118.8290	0.000	1	118.8290	0.000	1	119.6242	3.604	11	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(CNN)(H)	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,5]C[5]H)(CNN)(H)	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|O<1>}	H(NC[5]C)	118.0580	0.000	1	118.0580	0.000	1	119.6242	3.604	11	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(NCH)(H){1|C<4>,1|N<3>,2|O<1>,3|H<1>}	H(NC[5]C)	124.9150	0.000	1	124.9150	0.000	1	119.6242	3.604	11	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(NCH)(H){1|H<1>,1|O<2>,3|C<4>}	H(NC[5]C)	117.6530	0.000	1	117.6530	0.000	1	119.6242	3.604	11	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(NCH)(H){1|O<1>,2|C<4>,2|H<1>}	H(NC[5]C)	119.0180	0.000	1	119.0180	0.000	1	119.6242	3.604	11	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6]C[5]H)(CCO)(H)	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6]C[5]H)(CCO)(H)	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	H(NC[5]C)	118.6115	0.127	2	118.6115	0.016	2	118.9167	0.287	3	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6]C[5]H)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6]C[5]H)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(NCH)(H){1|C<3>,1|N<2>,2|H<1>}	H(NC[5]C)	119.5270	0.000	1	119.5270	0.000	1	118.9167	0.287	3	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	H(NC[5]C)	118.2676	1.589	30	118.2676	2.526	30	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	H(NC[5]C)	118.6452	0.502	19	118.6452	0.252	19	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	H(NC[5]C)	118.8480	0.000	1	118.8480	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(NCH)(H){1|H<1>,2|C<4>}	H(NC[5]C)	118.0190	0.947	5	118.0190	0.897	5	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(NCH)(H){1|C<4>,1|H<1>}	H(NC[5]C)	118.7170	0.000	1	118.7170	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(NCH)(H){1|O<1>,1|S<2>,2|C<3>}	H(NC[5]C)	119.4860	0.000	1	119.4860	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCH)(H){2|H<1>,3|C<3>}	H(NC[5]C)	119.6970	0.000	1	119.6970	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){2|C<4>,2|H<1>}	H(NC[5]C)	118.8090	0.427	5	118.6433	0.139	9	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	H(NC[5]C)	118.4363	0.160	4	118.6433	0.139	9	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6]O)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6]O)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	H(NC[5]C)	118.0125	0.155	2	118.0125	0.024	2	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H){1|C<4>,3|H<1>}	H(NC[5]C)	119.4600	0.000	1	119.4600	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)2(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)2(NCH)(H){1|C<3>,3|H<1>}	H(NC[5]C)	119.0140	0.000	1	119.0140	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NCH)(H){2|C<4>,2|H<1>}	H(NC[5]C)	118.1470	0.000	1	118.1470	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H){1|O<1>}	H(NC[5]C)	120.1580	0.000	1	120.1580	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCH)(H){4|H<1>}	H(NC[5]C)	119.8210	0.000	1	119.8210	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){2|H<1>,2|N<3>}	H(NC[5]C)	117.9720	0.000	1	117.9720	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CNP)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CNP)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	H(NC[5]C)	118.1230	0.000	1	118.1230	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CNS)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CNS)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(NCH)(H){2|C<4>,2|H<1>}	H(NC[5]C)	118.8960	0.000	1	118.8960	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(NCH)(H){2|H<1>,2|O<2>}	H(NC[5]C)	119.0630	0.000	1	119.0630	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HH)2(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HH)2(NCH)(H){2|C<4>,2|H<1>}	H(NC[5]C)	119.2285	0.433	2	119.2285	0.188	2	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(NCH)(H){1|H<1>,2|C<3>}	H(NC[5]C)	120.7900	0.000	1	120.7900	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(NCH)(H){2|C<4>}	H(NC[5]C)	119.3240	0.000	1	119.3240	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|O<2>,2|H<1>}	H(NC[5]C)	118.8230	0.472	2	118.8184	0.134	5	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){2|C<4>,2|H<1>}	H(NC[5]C)	118.4400	0.000	1	118.8184	0.134	5	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	H(NC[5]C)	119.0030	0.318	2	118.8184	0.134	5	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CN)(C[5]O[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CN)(C[5]O[5]HO)(NCH)(H){1|C<4>,1|H<1>}	H(NC[5]C)	119.5200	0.000	1	119.5200	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]FF)(C[5]S[5]HH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]FF)(C[5]S[5]HH)(NCH)(H){1|C<4>,1|H<1>}	H(NC[5]C)	117.8310	0.000	1	117.8310	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	H(NC[5]C)	119.0627	0.415	4	119.0627	0.172	4	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H){1|C<4>,1|O<1>}	H(NC[5]C)	120.3340	0.000	1	120.3340	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H){1|O<1>}	H(NC[5]C)	118.9870	0.000	1	118.9870	0.000	1	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NCH)(H){2|H<1>}	H(NC[5]C)	120.0780	0.106	2	120.0780	0.011	2	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){1|C<4>,1|O<2>,2|H<1>}	H(NC[5]C)	118.3420	0.000	1	118.5798	0.414	4	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){1|N<3>,3|H<1>}	H(NC[5]C)	119.5180	0.000	1	118.5798	0.414	4	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	H(NC[5]C)	118.2295	0.244	2	118.5798	0.414	4	118.6501	1.147	101	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C[5a]-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NC[5a]H)(H)	H(NC[5a]C[5])	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NC[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(NC[5a]C[5])	119.5970	0.000	1	119.5970	0.000	1	119.5970	0.000	1	118.7565	1.393	117	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(COO)(NCH)	H(NC[5]C)	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	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>}	H(NC[5]C)	118.2280	0.000	1	118.2280	0.000	1	118.2280	0.000	1	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5,6a]HH)2(COO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5,6a]HH)2(COO)(NCH){2|C<3>}	H(NC[5]C)	118.3310	0.000	1	118.3310	0.000	1	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|O<2>}	H(NC[5]C)	119.4210	0.318	5	119.4407	0.083	6	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){4|H<1>}	H(NC[5]C)	119.5390	0.000	1	119.4407	0.083	6	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(COO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){2|H<1>,2|O<2>}	H(NC[5]C)	120.3750	0.979	2	119.9920	0.919	3	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(COO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){4|H<1>}	H(NC[5]C)	119.2260	0.000	1	119.9920	0.919	3	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	H(NC[5]C)	119.6731	0.577	9	119.6731	0.333	9	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5,6a]HH)2(CNO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5,6a]HH)2(CNO)(NCH){2|C<3>}	H(NC[5]C)	118.2900	1.586	3	118.2900	2.514	3	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){1|O<2>,3|H<1>}	H(NC[5]C)	119.1503	0.411	7	119.3565	0.214	11	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|N<2>}	H(NC[5]C)	119.7175	0.323	4	119.3565	0.214	11	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){1|O<2>,3|H<1>}	H(NC[5]C)	119.7160	0.035	2	119.9657	0.188	3	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){2|H<1>,2|N<2>}	H(NC[5]C)	120.4650	0.000	1	119.9657	0.188	3	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH){2|H<1>,5|C<3>}	H(NC[5]C)	119.0605	0.250	2	119.0605	0.062	2	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(CNO)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CNO)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH){1|H<1>,1|O<2>}	H(NC[5]C)	121.2000	0.000	1	121.2000	0.000	1	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5,6a]HH)2(COO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5,6a]HH)2(COO)(NCH){2|C<3>}	H(NC[5]C)	119.4630	0.000	1	119.4630	0.000	1	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH){2|H<1>}	H(NC[5]C)	117.7750	0.000	1	117.7750	0.000	1	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){1|O<2>,3|H<1>}	H(NC[5]C)	120.2345	0.484	2	120.3983	0.198	3	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|N<2>}	H(NC[5]C)	120.7260	0.000	1	120.3983	0.198	3	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	H(NC[5]C)	119.2684	1.272	5	119.2684	1.617	5	119.4652	0.749	49	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C[6]-3:H-1:	C[5]-4:C[5]-4:N-3:N-3:	N-3:	N(C[5]C[5]2N)(C[6]C[6]2)(H)	C[5](C[5]C[5]HH)2(NC[6]H)2	H(NC[5]C[6])	N(C[5]C[5]2N)(C[6]C[6]2)(H)	C[5](C[5]C[5]HH)2(NC[6]H)2{4|H<1>}	H(NC[5]C[6])	118.3980	2.690	2	118.3980	7.235	2	118.3980	7.235	2	119.4003	0.917	52	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:4:3:	3:	C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5,5]C[5]C)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH)	H(NC[5]C)	N(C[5]C[5,5]C[5]C)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH){1|C<4>,1|H<1>,1|O<2>}	H(NC[5]C)	118.3500	0.000	1	118.3500	0.000	1	118.3500	0.000	1	116.8605	8.223	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH){1|C<4>,1|O<2>}	H(NC[5]C)	119.9523	1.191	3	119.9523	1.419	3	116.6950	8.943	9	116.8605	8.223	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH){4|H<1>}	H(NC[5]C)	112.1160	0.000	1	112.1160	0.000	1	116.6950	8.943	9	116.8605	8.223	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:4:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	H(NC[5]C)	115.6564	1.621	5	115.6564	2.629	5	116.6950	8.943	9	116.8605	8.223	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:3:1:	6:4:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5x3,6x5,20x6]-6:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5x3,6x5,20x6]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5x3,5x5,20x6])(C[5]C[5]CH)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5x3,6x5,20x6]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5x3,5x5,20x6])(C[5]C[5]CH)(NC[6a]H)(H){1|C<4>,5|B<6>,5|H<1>}	H(NC[6a]C[5])	117.2650	0.000	1	117.2650	0.000	1	117.2650	0.000	1	117.2650	0.000	1	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:2:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-3:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(NHS)(H)	H(NC[5]S)	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(NHS)(H){2|C<3>}	H(NC[5]S)	116.1110	0.000	1	116.1110	0.000	1	116.1110	0.000	1	116.1110	0.000	1	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:1:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H){1|H<1>,2|C<3>,2|O<1>}	H(NC[5]C)	121.4225	0.332	2	121.4225	0.110	2	121.4225	0.110	2	121.4225	0.110	2	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:3:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[6a]C[5])(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS){1|C<4>,3|H<1>,4|C<3>}	H(NC[5]S)	120.1060	1.082	2	120.1060	1.170	2	118.1268	6.734	4	118.1268	6.734	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:3:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS){3|H<1>,5|C<3>}	H(NC[5]S)	116.1475	1.834	2	116.1475	3.362	2	118.1268	6.734	4	118.1268	6.734	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	121.7640	0.000	1	121.7640	0.000	1	121.7640	0.000	1	119.1200	11.780	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(CCHH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5]C)(CCHH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH){1|C<4>,1|S<1>}	H(NC[5]C)	122.4030	0.000	1	122.4030	0.000	1	122.4030	0.000	1	119.1200	11.780	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:4:3:	3:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP)	H(NC[5]P)	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP){3|C<3>}	H(NC[5]P)	116.1565	0.077	2	116.1565	0.006	2	116.1565	0.006	2	119.1200	11.780	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(PBCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NHP)(H)	H(NC[5]P)	N(C[5]C[5,6a]C[5]H)(PBCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NHP)(H){2|C<3>,3|H<1>}	H(NC[5]P)	118.0990	0.175	2	118.0990	0.031	2	116.5724	6.006	5	116.8618	5.308	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(NHP)(H)	H(NC[5]P)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(NHP)(H){1|H<1>,4|C<3>}	H(NC[5]P)	113.1830	0.000	1	113.1830	0.000	1	116.5724	6.006	5	116.8618	5.308	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	H(NC[5]P)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	H(NC[5]P)	116.7405	2.791	2	116.7405	7.789	2	116.5724	6.006	5	116.8618	5.308	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	H(NC[5]S)	118.3090	0.000	1	118.3090	0.000	1	118.3090	0.000	1	116.8618	5.308	6	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:2:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(SO3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H)	H(NC[5]S)	N(C[5]C[5]O[5]H)(SO3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H){4|H<1>}	H(NC[5]S)	118.6840	0.000	1	118.6840	0.000	1	118.6840	0.000	1	118.6840	0.000	1	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:N-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(NH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHN)(H)	H(NC[5]N)	N(C[5]C[5]2H)(NH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHN)(H){1|C<3>,1|H<1>}	H(NC[5]N)	123.6550	0.000	1	123.6550	0.000	1	123.6550	0.000	1	120.2968	7.495	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6]-4:C[5,6a]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	H(NC[5]S)	121.0730	0.000	1	121.0730	0.000	1	121.0730	0.000	1	120.2968	7.495	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H){4|C<3>}	H(NC[5]S)	117.2150	0.000	1	117.2150	0.000	1	118.2295	2.058	2	120.2968	7.495	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHS)(H){2|H<1>}	H(NC[5]S)	119.2440	0.000	1	119.2440	0.000	1	118.2295	2.058	2	120.2968	7.495	4	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[3,5]C[5]H)(SCOO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[3,5]C[5]H)(SCOO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H){2|C<4>,3|H<1>}	H(NC[5]S)	118.3680	0.000	1	118.6040	0.111	2	118.6040	0.111	2	119.0239	1.014	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[3,5]C[5]H)(SCOO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[3,5]C[5]H)(SCOO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H){5|H<1>}	H(NC[5]S)	118.8400	0.000	1	118.6040	0.111	2	118.6040	0.111	2	119.0239	1.014	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H){1|C<4>,1|H<1>,2|O<2>}	H(NC[5]S)	118.1150	0.000	1	118.1150	0.000	1	119.1289	1.225	8	119.0239	1.014	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(NHS)(H){2|C<3>}	H(NC[5]S)	118.4840	0.000	1	118.4840	0.000	1	119.1289	1.225	8	119.0239	1.014	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H){4|H<1>}	H(NC[5]S)	120.3550	0.000	1	120.3550	0.000	1	119.1289	1.225	8	119.0239	1.014	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(NHS)(H){4|C<3>,4|H<1>}	H(NC[5]S)	120.8160	0.000	1	120.8160	0.000	1	119.1289	1.225	8	119.0239	1.014	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(NHS)(H){1|O<1>,2|C<3>}	H(NC[5]S)	119.1790	0.000	1	119.1790	0.000	1	119.1289	1.225	8	119.0239	1.014	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]S[5]CH)(C[5]S[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]S[5]CH)(C[5]S[5]HH)(NHS)(H)	H(NC[5]S)	119.3010	0.000	2	119.3010	0.000	2	119.1289	1.225	8	119.0239	1.014	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP2_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|H<1>,1|N<3>}	H(NC[5]S)	117.4800	0.000	1	117.4800	0.000	1	119.1289	1.225	8	119.0239	1.014	10	118.5427	6.481	440	118.5265	6.536	479
956	474	951	0:SP3_SP-NON_SP3	N	C[5,3x6]	H	4:1:1:	4:4:3:3:	3:	C[5,3x6]-4:H-1:H-1:	C[4,5,6,6]-4:C[5,5,3x6]-4:N[6,6]-3:N-3:	N-3:	N(C[5,3x6]C[4,5,6,6]C[5,5,3x6]N[6,6])(H)2	C[5,3x6](C[4,5,6,6]C[4,5,5,6]C[4,5,6,6]H)(C[5,5,3x6]C[5,5,3x6]C[3x5,6]H)(N[6,6]C[6,6]H)(NHH)	H(NC[5,3x6]H)	N(C[5,3x6]C[4,5,6,6]C[5,5,3x6]N[6,6])(H)2	C[5,3x6](C[4,5,6,6]C[4,5,5,6]C[4,5,6,6]H)(C[5,5,3x6]C[5,5,3x6]C[3x5,6]H)(N[6,6]C[6,6]H)(NHH){1|O<1>,4|C<4>,4|H<1>}	H(NC[5,3x6]H)	109.1715	2.709	2	109.1715	7.338	2	109.1715	7.338	2	109.1715	7.338	2	109.1715	7.338	2	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,5,6]	H	4:3:1:	4:4:3:3:	3:	C[5,5,6]-4:C-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:N-3:	N-3:	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	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)(NCH)	H(NC[5,5,6]C)	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	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)(NCH){5|H<1>}	H(NC[5,5,6]C)	116.1050	0.000	1	116.1050	0.000	1	116.1050	0.000	1	116.1050	0.000	1	116.1050	0.000	1	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,5]	H	4:1:1:	3:4:3:3:	3:	C[5,5]-4:H-1:H-1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]N[5])(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHH)	H(NC[5,5]H)	N(C[5,5]C[5,6a]C[5,5]N[5])(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHH){1|H<1>,4|C<3>}	H(NC[5,5]H)	110.7155	0.209	2	110.7155	0.044	2	110.7155	0.044	2	110.7155	0.044	2	110.5674	6.839	13	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,5]	H	4:1:1:	4:3:3:3:	3:	C[5,5]-4:H-1:H-1:	C[3x5]-4:C[5,6a]-3:N[5]-3:N-3:	N-3:	N(C[5,5]C[5,6a]C[3x5]N[5])(H)2	C[5,5](C[3x5]C[3x5]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(NHH)	H(NC[5,5]H)	N(C[5,5]C[5,6a]C[3x5]N[5])(H)2	C[5,5](C[3x5]C[3x5]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(NHH){1|N<2>,1|N<3>,1|S<2>,2|C<4>,2|O<1>,3|C<3>}	H(NC[5,5]H)	110.6743	2.301	4	110.6743	5.293	4	110.6743	5.293	4	109.6074	3.999	8	110.5674	6.839	13	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,5]	H	4:1:1:	4:3:3:3:	3:	C[5,5]-4:H-1:H-1:	C[5,5]-4:N[5]-3:N[5]-3:N-3:	N-3:	N(C[5,5]C[5,5]N[5]2)(H)2	C[5,5](C[5,5]N[5]2N)(N[5]C[5]H)2(NHH)	H(NC[5,5]H)	N(C[5,5]C[5,5]N[5]2)(H)2	C[5,5](C[5,5]N[5]2N)(N[5]C[5]H)2(NHH){2|H<1>,2|O<1>}	H(NC[5,5]H)	108.5405	1.001	4	108.5405	1.002	4	108.5405	1.002	4	109.6074	3.999	8	110.5674	6.839	13	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,5]	H	4:1:1:	4:3:4:3:	3:	C[5,5]-4:H-1:H-1:	C[5,5]-4:C[5,6a]-3:C[5]-4:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]C[5])(H)2	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH)	H(NC[5,5]H)	N(C[5,5]C[5,6a]C[5,5]C[5])(H)2	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH){1|S<4>,3|H<1>,4|C<3>}	H(NC[5,5]H)	111.4655	3.713	2	111.4655	13.787	2	111.4655	13.787	2	111.4655	13.787	2	110.5674	6.839	13	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,5]	H	4:4:1:	3:4:3:3:	3:	C[5,5]-4:S-4:H-1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	N-3:	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHS)	H(NC[5,5]S)	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHS){1|H<1>,4|C<3>}	H(NC[5,5]S)	116.1550	0.000	1	116.1550	0.000	1	116.1550	0.000	1	116.1550	0.000	1	110.5674	6.839	13	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:1:1:	3:2:2:3:	3:	C[5,6]-4:H-1:H-1:	C[6,6a]-3:O[5,6]-2:O[5]-2:N-3:	N-3:	N(C[5,6]C[6,6a]O[5,6]O[5])(H)2	C[5,6](C[6,6a]N[6,6a]C[6a])(O[5,6]C[5,5,6])(O[5]C[5,5])(NHH)	H(NC[5,6]H)	N(C[5,6]C[6,6a]O[5,6]O[5])(H)2	C[5,6](C[6,6a]N[6,6a]C[6a])(O[5,6]C[5,5,6])(O[5]C[5,5])(NHH){2|C<3>,2|C<4>,3|H<1>}	H(NC[5,6]H)	108.8435	1.360	2	108.8435	1.849	2	108.8435	1.849	2	108.8435	1.849	2	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:1:1:	3:4:4:3:	3:	C[5,6]-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6a]C[5,6]C[6])(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]N)(C[6]C[6]HH)(NHH)	H(NC[5,6]H)	N(C[5,6]C[5,6a]C[5,6]C[6])(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]N)(C[6]C[6]HH)(NHH){1|C<4>,1|S<4>,2|C<3>,5|H<1>}	H(NC[5,6]H)	108.7105	1.097	2	108.7105	1.203	2	108.7105	1.203	2	108.7105	1.203	2	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:1:1:	4:3:4:3:	3:	C[5,6]-4:H-1:H-1:	C[5,6]-4:N[5]-3:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[6]N[5])(H)2	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(NHH)	H(NC[5,6]H)	N(C[5,6]C[5,6]C[6]N[5])(H)2	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(NHH){1|C<4>,2|C<3>,4|H<1>}	H(NC[5,6]H)	113.6180	2.987	2	113.6180	8.921	2	113.6180	8.921	2	113.6180	8.921	2	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:1:1:	4:4:3:1:	3:	C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHH)(H)	H(NC[5,6]H)	N(C[5,6]C[5,5,6]C[5,6]H)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHH)(H){1|C<4>,5|H<1>}	H(NC[5,6]H)	111.7050	1.047	2	111.7050	1.095	2	111.7050	1.095	2	111.7050	1.095	2	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:3:3:1:	3:	C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:N[5,6]-3:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]N[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]N[5,5]N[5,6]H)(N[5,6]C[5,5,6]C[6a])(NC[6a]H)(H)	H(NC[5,6]C[6a])	N(C[5,6]C[5,5,6]N[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]N[5,5]N[5,6]H)(N[5,6]C[5,5,6]C[6a])(NC[6a]H)(H){1|C<4>,1|H<1>,4|C<3>}	H(NC[5,6]C[6a])	110.9243	1.495	4	110.9243	2.235	4	110.9243	2.235	4	110.9243	2.235	4	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:3:1:	4:4:4:3:	3:	C[5,6]-4:C-3:H-1:	C[5,5,6,6]-4:C[5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	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)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	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)(NCH){2|C<3>,3|C<4>,4|H<1>}	H(NC[5,6]C)	116.0310	0.000	1	116.0310	0.000	1	116.0310	0.000	1	116.0310	0.000	1	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:4:1:	3:4:4:3:	3:	C[5,6]-4:S-4:H-1:	N[5,6]-3:C[6]-4:C[5]-4:N-3:	N-3:	N(C[5,6]N[5,6]C[5]C[6])(SC[6a]OO)(H)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5a,6]HN)(C[5]C[5]HH)(NHS)	H(NC[5,6]S)	N(C[5,6]N[5,6]C[5]C[6])(SC[6a]OO)(H)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5a,6]HN)(C[5]C[5]HH)(NHS){1|O<1>,2|C<3>,4|H<1>}	H(NC[5,6]S)	115.0950	0.000	1	115.0950	0.000	1	115.0950	0.000	1	115.0950	0.000	1	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:4:1:	4:4:3:1:	3:	C[5,6]-4:S-4:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHS)(H)	H(NC[5,6]S)	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHS)(H){1|C<4>,5|H<1>}	H(NC[5,6]S)	120.9370	0.000	1	120.9370	0.000	1	120.9370	0.000	1	116.9443	14.629	3	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:4:1:	4:4:3:1:	3:	C[5,6]-4:S-4:H-1:	C[5,6]-4:C[5,6]-4:N-3:H-1:	N-3:	N(C[5,6]C[5,6]2H)(SC[6a]OO)(H)	C[5,6](C[5,6]C[6]S[5]H)2(NHS)(H)	H(NC[5,6]S)	N(C[5,6]C[5,6]2H)(SC[6a]OO)(H)	C[5,6](C[5,6]C[6]S[5]H)2(NHS)(H){1|C<4>,4|H<1>}	H(NC[5,6]S)	114.9480	2.312	2	114.9480	5.346	2	114.9480	5.346	2	116.9443	14.629	3	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:4:1:	4:4:3:3:	3:	C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(NCH){1|O<1>,2|C<4>,4|H<1>}	H(NC[5,6]C)	109.1420	0.000	1	109.1420	0.000	1	109.1420	0.000	1	109.1420	0.000	1	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:4:1:	4:4:4:3:	3:	C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH){2|C<3>,2|H<1>,4|C<4>}	H(NC[5,6]C)	108.3580	0.312	3	108.2002	0.164	4	108.2002	0.164	4	108.2002	0.164	4	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5,6]	H	4:4:1:	4:4:4:3:	3:	C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH)	H(NC[5,6]C)	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH){2|C<3>,3|H<1>,4|C<4>}	H(NC[5,6]C)	107.7270	0.000	1	108.2002	0.164	4	108.2002	0.164	4	108.2002	0.164	4	111.5160	12.432	22	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NC[6a]H)(H){1|C<4>,1|H<1>}	H(NC[6a]C[5])	111.4470	0.000	1	111.4470	0.000	1	111.4470	0.000	1	111.4470	0.000	1	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	3:4:1:	4:3:3:3:	3:	N[5a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:N-3:C-3:	N-3:	N(N[5a]C[5a]N[5a])(C[5]C[5]2C)(H)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO)	H(NN[5a]C[5])	N(N[5a]C[5a]N[5a])(C[5]C[5]2C)(H)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO){1|C<4>}	H(NN[5a]C[5])	113.9000	0.000	1	113.9000	0.000	1	113.9000	0.000	1	113.9000	0.000	1	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<2>,1|O<2>,2|C<4>}	H(NC[6a]C[5])	109.8470	0.000	1	109.8470	0.000	1	109.8470	0.000	1	109.8470	0.000	1	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	2:2:4:3:	3:	C[5]-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:N-3:	N-3:	N(C[5]O[5]2C)(H)2	C[5](O[5]C[5])2(CCl3)(NHH)	H(NC[5]H)	N(C[5]O[5]2C)(H)2	C[5](O[5]C[5])2(CCl3)(NHH){1|C<4>,3|H<1>}	H(NC[5]H)	112.2775	0.103	2	112.2775	0.011	2	112.2775	0.011	2	112.2775	0.011	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	3:2:4:3:	3:	C[5]-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:N-3:	N-3:	N(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CC3)(NHH)	H(NC[5]H)	N(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CC3)(NHH){1|C<3>,2|C<4>}	H(NC[5]H)	108.8845	3.727	2	108.8845	13.892	2	108.8845	13.892	2	108.8845	13.892	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	3:3:3:1:	3:	C[5]-4:H-1:H-1:	C[5]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[6a]N[5])(N[5]N[5]C)(NHH)(H)	H(NC[5]H)	N(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[6a]N[5])(N[5]N[5]C)(NHH)(H){3|C<3>}	H(NC[5]H)	109.4290	0.359	2	109.4290	0.129	2	109.4290	0.129	2	115.7738	33.580	5	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	3:3:3:1:	3:	C[5]-4:H-1:H-1:	N[5]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]N[5]2H)(H)2	C[5](N[5]C[5]C)2(NHH)(H)	H(NC[5]H)	N(C[5]N[5]2H)(H)2	C[5](N[5]C[5]C)2(NHH)(H){2|O<1>}	H(NC[5]H)	120.0037	0.019	3	120.0037	0.000	3	120.0037	0.000	3	115.7738	33.580	5	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	3:3:4:3:	3:	C[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NHH)	H(NC[5]H)	N(C[5]C[5,6a]C[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NHH){2|C<3>,2|H<1>}	H(NC[5]H)	109.2375	0.968	4	109.2375	0.937	4	109.2375	0.937	4	109.2375	0.937	4	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	3:4:3:1:	3:	C[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHH)(H)	H(NC[5]H)	N(C[5]C[5,6a]C[5]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHH)(H){1|O<2>,2|C<3>,2|H<1>}	H(NC[5]H)	113.4585	0.063	2	113.4585	0.004	2	113.4585	0.004	2	113.4585	0.004	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	4:3:3:1:	3:	C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(NHH)(H)	H(NC[5]H)	N(C[5]C[5]2H)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(NHH)(H){2|C<3>,3|H<1>}	H(NC[5]H)	110.1450	3.881	2	110.1450	15.059	2	110.1450	15.059	2	110.1450	15.059	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	4:3:4:3:	3:	C[5]-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6]C[5]C)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NHH)	H(NC[5]H)	N(C[5]C[5,6]C[5]C)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NHH){1|C<4>,2|C<3>,2|H<1>}	H(NC[5]H)	108.1418	1.699	4	108.1418	2.887	4	108.1418	2.887	4	108.1418	2.887	4	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HN)(NHH)(H)	H(NC[5]H)	N(C[5]C[5,5]C[5]H)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HN)(NHH)(H){1|C<3>,2|H<1>,3|C<4>,3|O<2>}	H(NC[5]H)	110.7260	4.162	2	110.7260	17.322	2	110.7260	17.322	2	109.8073	6.284	16	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:H-1:	C[5,6]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6]C[5]H)(H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(NHH)(H)	H(NC[5]H)	N(C[5]C[5,6]C[5]H)(H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(NHH)(H){2|H<1>,4|C<3>}	H(NC[5]H)	110.4512	2.850	6	110.4512	8.121	6	110.4512	8.121	6	109.8073	6.284	16	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)2(NHH)(H)	H(NC[5]H)	N(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)2(NHH)(H){4|H<1>}	H(NC[5]H)	108.6895	2.456	2	108.6895	6.031	2	109.0948	4.014	8	109.8073	6.284	16	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(H)2	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(NHH)(H)	H(NC[5]H)	N(C[5]C[5]2H)(H)2	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(NHH)(H){2|C<3>,2|H<1>}	H(NC[5]H)	109.6390	2.681	2	109.6390	7.190	2	109.0948	4.014	8	109.8073	6.284	16	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	4:4:3:1:	3:	C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(H)2	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(NHH)(H)	H(NC[5]H)	N(C[5]C[5]2H)(H)2	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(NHH)(H){2|C<3>,2|H<1>}	H(NC[5]H)	109.0252	2.155	4	109.0252	4.645	4	109.0948	4.014	8	109.8073	6.284	16	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:1:1:	4:4:3:3:	3:	C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)2(CNO)(NHH)	H(NC[5]H)	N(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)2(CNO)(NHH){4|H<1>}	H(NC[5]H)	108.1333	3.153	4	108.1333	9.939	4	108.1333	9.939	4	108.1333	9.939	4	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:2:1:	3:3:3:3:	3:	C[5]-4:O-2:H-1:	C[5]-3:C[5]-3:C-3:N-3:	N-3:	N(C[5]C[5]2C)(OH)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NHO)	H(NC[5]O)	N(C[5]C[5]2C)(OH)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)(NHO){1|C<3>}	H(NC[5]O)	108.0210	0.000	1	108.0210	0.000	1	108.0210	0.000	1	108.0210	0.000	1	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:2:1:	4:4:3:1:	3:	C[5]-4:N-2:H-1:	P[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]P[5]H)(NC)(H)	C[5](P[5]C[6a]Se[5]Se)(C[5]C[5]CH)(NHN)(H)	H(NC[5]N)	N(C[5]C[5]P[5]H)(NC)(H)	C[5](P[5]C[6a]Se[5]Se)(C[5]C[5]CH)(NHN)(H){1|H<1>,3|C<3>}	H(NC[5]N)	113.5590	0.000	1	113.5590	0.000	1	113.5590	0.000	1	113.5590	0.000	1	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:2:1:	4:4:4:3:	3:	C[5]-4:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5,5]C[5]C)(OC)(H)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO)	H(NC[5]O)	N(C[5]C[5,5]C[5]C)(OC)(H)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO){2|H<1>,3|C<3>}	H(NC[5]O)	106.8335	0.554	2	106.8335	0.307	2	106.8335	0.307	2	106.8335	0.307	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:2:3:1:	3:	C[5]-4:C[5a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[5a]H)(H)	H(NC[5a]C[5])	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	H(NC[5a]C[5])	113.7170	0.000	1	113.7170	0.000	1	113.7170	0.000	1	114.3868	3.149	11	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:2:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	H(NC[6a]C[5])	114.7933	1.741	8	114.7933	3.029	8	114.4538	3.444	10	114.3868	3.149	11	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:2:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NC[6a]H)(H){1|H<1>,1|O<1>,2|C<3>}	H(NC[6a]C[5])	113.0960	2.275	2	113.0960	5.178	2	114.4538	3.444	10	114.3868	3.149	11	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(NC[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(NC[6a]C[5])	108.7850	0.000	1	108.7850	0.000	1	106.3920	11.453	2	106.3920	11.453	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NC[6a]H)(H){1|H<1>,1|N<3>,4|C<3>}	H(NC[6a]C[5])	103.9990	0.000	1	103.9990	0.000	1	106.3920	11.453	2	106.3920	11.453	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	113.9130	0.000	1	113.9130	0.000	1	113.9130	0.000	1	108.1717	23.361	6	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]2)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	H(NC[5]C)	102.4010	0.000	2	102.4010	0.000	2	102.4010	0.000	2	108.1717	23.361	6	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5,6a]-3:N-3:C-3:	N-3:	N(C[5]C[5,6a]2C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6a]H)(CC[5]C)	H(NC[6a]C[5])	N(C[5]C[5,6a]2C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6a]H)(CC[5]C){2|H<1>,4|C<3>}	H(NC[6a]C[5])	108.6940	0.000	1	108.6940	0.000	1	108.6940	0.000	1	108.1717	23.361	6	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[6a]C[5])	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	108.1717	23.361	6	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:3:	3:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS){1|C<4>,3|H<1>,4|C<3>}	H(NC[5]S)	109.5770	0.000	1	109.5770	0.000	1	109.5770	0.000	1	108.1717	23.361	6	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:4:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CC3)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CC3){1|H<1>,3|C<3>}	H(NC[6a]C[5])	110.4405	0.975	2	110.4405	0.951	2	110.1178	2.667	6	110.1178	2.667	6	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:3:4:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	N-3:	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CSiHH){1|H<1>,3|C<3>}	H(NC[6a]C[5])	109.9565	2.006	4	109.9565	4.024	4	110.1178	2.667	6	110.1178	2.667	6	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	117.5360	0.000	1	117.5360	0.000	1	116.7305	1.298	2	116.7305	1.298	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:3:4:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	115.9250	0.000	1	115.9250	0.000	1	116.7305	1.298	2	116.7305	1.298	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(NC[6a]H)(H){1|H<1>,1|S<4>,2|C<3>}	H(NC[6a]C[5])	111.6240	0.000	1	111.6240	0.000	1	111.6240	0.000	1	112.0309	14.375	8	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:S-3:H-1:	C[5,5a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(NHS)(H){1|C<3>,1|S<2>,3|H<1>}	H(NC[5]S)	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	112.0309	14.375	8	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	H(NC[5]S)	105.1540	0.000	1	105.1540	0.000	1	111.7460	19.098	6	112.0309	14.375	8	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H){1|N<2>,2|C<3>,2|H<1>}	H(NC[5]S)	111.9985	4.468	2	111.9985	19.965	2	111.7460	19.098	6	112.0309	14.375	8	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHS)(H){1|H<1>,2|C<3>}	H(NC[5]S)	112.0315	1.165	2	112.0315	1.356	2	111.7460	19.098	6	112.0309	14.375	8	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:1:	3:	C[5]-4:S-3:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H){2|C<3>,3|H<1>}	H(NC[5]S)	117.2620	0.000	1	117.2620	0.000	1	111.7460	19.098	6	112.0309	14.375	8	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	H(NC[5]C)	118.2130	0.000	1	117.0365	2.768	2	116.7097	1.705	3	116.7097	1.705	3	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	H(NC[5]C)	115.8600	0.000	1	117.0365	2.768	2	116.7097	1.705	3	116.7097	1.705	3	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	3:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	H(NC[5]C)	116.0560	0.000	1	116.0560	0.000	1	116.7097	1.705	3	116.7097	1.705	3	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CC)(C[5]O[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CC)(C[5]O[5]O)(NCH)(H){2|H<1>}	H(NC[5]C)	119.1900	0.000	1	119.1900	0.000	1	119.1900	0.000	1	116.9032	2.524	4	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[5]-4:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]N[5]H)(C[6a]N[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[5]N[5]H)(C[6a]N[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H){1|O<1>,2|H<1>}	H(NC[6a]C[5])	116.7730	0.000	1	116.7730	0.000	1	116.7730	0.000	1	116.9032	2.524	4	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:1:	3:	C[5]-4:S-3:H-1:	C[5,6]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6]C[5]H)(SCO)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6]C[5]H)(SCO)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(NHS)(H){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	H(NC[5]S)	115.8250	0.000	2	115.8250	0.000	2	115.8250	0.000	2	116.9032	2.524	4	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	4:3:3:3:	3:	C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:N-3:	N-3:	N(C[5]C[6a]C[5]2)(NNiC)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)(NHN)	H(NC[5]N)	N(C[5]C[6a]C[5]2)(NNiC)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)(NHN){1|Ni<6>,1|N<3>,3|H<1>,5|C<3>}	H(NC[5]N)	118.2035	0.672	2	118.2035	0.452	2	118.2035	0.452	2	118.2035	0.452	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:C[6a]-3:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[3,5]C[3,5]C[6a]C[3])(C[5]C[5]HH)(NC[6a]H)(H)	H(NC[6a]C[5])	N(C[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[3,5]C[3,5]C[6a]C[3])(C[5]C[5]HH)(NC[6a]H)(H){3|H<1>,4|C<3>}	H(NC[6a]C[5])	114.8760	0.000	1	114.8760	0.000	1	114.8760	0.000	1	114.4093	0.677	3	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:S-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NHS)(H){4|H<1>}	H(NC[5]S)	113.4590	0.000	1	113.4590	0.000	1	114.1760	1.028	2	114.4093	0.677	3	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:1:	3:	C[5]-4:S-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NHS)(H){1|S<4>,2|H<1>}	H(NC[5]S)	114.8930	0.000	1	114.8930	0.000	1	114.1760	1.028	2	114.4093	0.677	3	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:3:1:	4:4:3:3:	3:	C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	N-3:	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	H(NC[5]C)	114.8550	2.109	2	114.8550	4.446	2	114.8550	4.446	2	114.8550	4.446	2	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:2:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5,6a]O[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]O[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NHS)(H){1|H<1>,1|O<1>,2|C<3>}	H(NC[5]S)	116.5730	0.000	1	116.5730	0.000	1	116.5730	0.000	1	116.5730	0.000	1	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:1:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]N[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(NCH)(H){1|H<1>,1|N<3>,4|C<3>}	H(NC[5]C)	109.7950	0.000	1	109.7950	0.000	1	117.8833	26.975	6	114.6888	28.776	12	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:1:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NCH)(H){1|H<1>,2|C<3>,2|O<1>}	H(NC[5]C)	121.1735	0.377	4	121.1735	0.142	4	117.8833	26.975	6	114.6888	28.776	12	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:1:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(CC[6a]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]N[5]H)(CC[6a]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(NCH)(H){1|H<1>,1|O<1>,2|C<3>}	H(NC[5]C)	112.8110	0.000	1	112.8110	0.000	1	117.8833	26.975	6	114.6888	28.776	12	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:1:	3:	C[5]-4:C[6]-4:H-1:	C[5,6a]-3:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NC[6]H)(H)	H(NC[5]C[6])	N(C[5]C[5,6a]N[5]H)(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(NC[6]H)(H){1|H<1>,2|C<3>,2|O<1>}	H(NC[5]C[6])	110.4840	0.000	1	110.4840	0.000	1	110.4840	0.000	1	114.6888	28.776	12	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(NHS)(H){1|H<1>,1|S<4>,2|C<3>}	H(NC[5]S)	109.5410	0.000	1	109.5410	0.000	1	112.5217	14.784	4	114.6888	28.776	12	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H){1|H<1>,1|O<1>,2|C<3>}	H(NC[5]S)	109.1270	0.000	1	111.7455	13.713	2	112.5217	14.784	4	114.6888	28.776	12	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H){1|H<1>,3|C<3>}	H(NC[5]S)	114.3640	0.000	1	111.7455	13.713	2	112.5217	14.784	4	114.6888	28.776	12	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(NHS)(H){1|H<1>,3|C<3>}	H(NC[5]S)	117.0550	0.000	1	117.0550	0.000	1	112.5217	14.784	4	114.6888	28.776	12	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:1:	3:	C[5]-4:S-4:H-1:	N[5]-3:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]N[5]H)(SC[6a]OO)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]C)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]N[5]H)(SC[6a]OO)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]C)(NHS)(H){1|O<1>,2|C<3>}	H(NC[5]S)	108.3950	0.000	1	108.3950	0.000	1	108.3950	0.000	1	114.6888	28.776	12	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:3:3:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS){3|H<1>,5|C<3>}	H(NC[5]S)	117.6810	0.000	1	117.6810	0.000	1	117.6810	0.000	1	117.6810	0.000	1	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	107.9450	0.000	1	107.9450	0.000	1	107.9450	0.000	1	112.2898	25.399	9	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:H-1:	C[5]-3:C[6a]-3:C[5]-4:N-3:	N-3:	N(C[5]C[6a]C[5]2)(CCHH)(H)	C[5](C[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(NCH)	H(NC[5]C)	N(C[5]C[6a]C[5]2)(CCHH)(H)	C[5](C[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(NCH){2|N<3>,3|C<3>,3|H<1>}	H(NC[5]C)	108.9345	3.202	2	108.9345	10.256	2	108.9345	10.256	2	112.2898	25.399	9	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:4:3:	3:	C[5]-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]N[5]C)(CCHH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5]C)(CCHH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH){1|C<4>,1|S<1>}	H(NC[5]C)	122.2950	0.000	1	122.2950	0.000	1	122.2950	0.000	1	112.2898	25.399	9	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:4:3:	3:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP)	H(NC[5]P)	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP){1|H<1>,2|C<3>}	H(NC[5]P)	111.2295	2.513	4	111.2295	6.314	4	111.2295	6.314	4	112.2898	25.399	9	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:3:4:3:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]S)	117.5810	0.000	1	117.5810	0.000	1	117.5810	0.000	1	112.2898	25.399	9	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H){1|Cl<1>,6|C<3>}	H(NC[5]C)	113.0860	0.000	1	113.0860	0.000	1	110.2907	9.781	7	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH)(H){3|H<1>,4|C<3>}	H(NC[5]C)	112.6505	4.282	2	112.6505	18.332	2	110.2907	9.781	7	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	H(NC[5]C)	108.8190	0.000	1	108.8190	0.000	1	110.2907	9.781	7	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CC[6a]3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC[6a]3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H){1|Cl<1>,6|C<3>}	H(NC[5]C)	106.3740	0.000	1	106.3740	0.000	1	110.2907	9.781	7	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	H(NC[5]C)	109.2275	1.279	2	109.2275	1.636	2	110.2907	9.781	7	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:C[6]-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[6]H)(H)	H(NC[5]C[6])	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[6]H)(H){2|C<3>,3|H<1>}	H(NC[5]C[6])	112.3437	1.795	3	112.3437	3.222	3	112.3437	3.222	3	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	H(NC[5]P)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	H(NC[5]P)	115.2613	0.481	3	115.2613	0.231	3	115.2613	0.231	3	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NHS)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	H(NC[5]S)	114.6740	0.000	1	114.6740	0.000	1	118.2330	17.516	4	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(NHS)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(NC[5]S)	119.4193	4.223	3	119.4193	17.830	3	118.2330	17.516	4	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){2|C<3>,3|H<1>}	H(NC[5]S)	117.2700	0.000	1	117.2700	0.000	1	117.7185	0.402	2	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HI)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HI)(NHS)(H){2|C<3>,3|H<1>}	H(NC[5]S)	118.1670	0.000	1	118.1670	0.000	1	117.7185	0.402	2	113.8536	18.154	19	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:3:3:	3:	C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[6a]C[5]2)(CC[6a]HH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]N)(NCH)	H(NC[5]C)	N(C[5]C[6a]C[5]2)(CC[6a]HH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]N)(NCH){1|C<4>,2|C<3>,4|H<1>}	H(NC[5]C)	107.0620	0.000	1	107.0620	0.000	1	107.0620	0.000	1	107.0620	0.000	1	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	3:4:4:3:	3:	C[5]-4:C-4:H-1:	C[5a]-3:C[5]-4:C[5]-4:N-3:	N-3:	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	C[5](C[5a]N[5a]2)(C[5]C[5]HH)2(NCH)	H(NC[5]C)	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	C[5](C[5a]N[5a]2)(C[5]C[5]HH)2(NCH){1|C<4>,2|N<2>,4|H<1>}	H(NC[5]C)	109.0817	1.593	3	109.0817	2.536	3	109.0817	2.536	3	109.0817	2.536	3	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:2:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:O[5]-2:N-3:H-1:	N-3:	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H)	H(NC[5]S)	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H){4|H<1>}	H(NC[5]S)	117.3120	0.000	1	117.3120	0.000	1	117.3120	0.000	1	117.3120	0.000	1	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H){1|C<3>,1|O<1>}	H(NC[5]C)	109.3210	0.000	1	109.3210	0.000	1	109.3210	0.000	1	115.4123	17.073	10	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5,5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,5]C[5]H)(SCOO)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,5]C[5]H)(SCOO)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	H(NC[5]S)	116.4030	0.000	1	116.4030	0.000	1	116.4030	0.000	1	115.4123	17.073	10	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6]-4:C[5,6a]-3:N-3:H-1:	N-3:	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	H(NC[5]S)	120.2260	0.000	1	120.2260	0.000	1	120.2260	0.000	1	115.4123	17.073	10	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5,6]-4:N[5]-3:N-3:H-1:	N-3:	N(C[5]C[5,6]N[5]H)(SO3)(H)	C[5](C[5,6]C[6]O[5]O[6])(N[5]C[5]C)(NHS)(H)	H(NC[5]S)	N(C[5]C[5,6]N[5]H)(SO3)(H)	C[5](C[5,6]C[6]O[5]O[6])(N[5]C[5]C)(NHS)(H){1|O<1>,2|C<4>,2|H<1>}	H(NC[5]S)	118.2760	0.000	1	118.2760	0.000	1	118.2760	0.000	1	115.4123	17.073	10	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NHS)(H){1|H<1>,2|C<4>}	H(NC[5]S)	108.4920	0.000	1	108.4920	0.000	1	114.9828	16.618	6	115.4123	17.073	10	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NHS)(H){2|C<3>}	H(NC[5]S)	118.2545	0.947	2	118.2545	0.896	2	114.9828	16.618	6	115.4123	17.073	10	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H){4|C<3>}	H(NC[5]S)	114.1090	0.000	1	114.1090	0.000	1	114.9828	16.618	6	115.4123	17.073	10	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(NHS)(H){1|O<2>,2|H<1>}	H(NC[5]S)	118.3560	0.000	1	118.3560	0.000	1	114.9828	16.618	6	115.4123	17.073	10	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]C)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]C)(NHS)(H){1|C<4>,2|C<3>}	H(NC[5]S)	112.4310	0.000	1	112.4310	0.000	1	114.9828	16.618	6	115.4123	17.073	10	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:3:4:3:	3:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:N-3:	N-3:	N(C[5]C[5]2C)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(NCH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(NC[5]C)	116.6980	0.000	1	116.6980	0.000	1	116.6980	0.000	1	116.6980	0.000	1	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[3,5]C[5]H)(CC[6a]HH)(H)	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[3,5]C[5]H)(CC[6a]HH)(H)	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(NCH)(H){3|H<1>}	H(NC[5]C)	108.7020	0.000	1	108.7020	0.000	1	108.7020	0.000	1	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H){1|H<1>,1|O<1>}	H(NC[5]C)	107.5030	0.000	1	107.5030	0.000	1	109.7710	20.537	9	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCH)(H){4|H<1>}	H(NC[5]C)	106.7520	0.000	1	106.7520	0.000	1	109.7710	20.537	9	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	H(NC[5]C)	110.6823	5.386	6	110.6823	29.004	6	109.7710	20.537	9	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NCH)(H)	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NCH)(H){1|C<4>,2|H<1>}	H(NC[5]C)	109.5900	0.000	1	109.5900	0.000	1	109.7710	20.537	9	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:C[6]-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(C[6]C[6]2H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(NC[6]H)(H)	H(NC[5]C[6])	N(C[5]C[5]2H)(C[6]C[6]2H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(NC[6]H)(H){1|O<1>,2|C<4>}	H(NC[5]C[6])	109.8800	0.000	1	109.8800	0.000	1	109.8800	0.000	1	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:P-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(PNNO)(H)	C[5](C[5]C[5]HH)2(NHP)(H)	H(NC[5]P)	N(C[5]C[5]2H)(PNNO)(H)	C[5](C[5]C[5]HH)2(NHP)(H){4|H<1>}	H(NC[5]P)	111.3065	6.824	2	111.3065	46.571	2	111.3065	46.571	2	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[3,5]C[5]H)(SC[6a]OO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[3,5]C[5]H)(SC[6a]OO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NHS)(H){1|C<4>,2|H<1>}	H(NC[5]S)	115.0623	7.566	4	115.0623	57.241	4	116.1520	48.869	5	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[3,5]C[5]H)(SO3)(H)	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[3,5]C[5]H)(SO3)(H)	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	H(NC[5]S)	120.5110	0.000	1	120.5110	0.000	1	116.1520	48.869	5	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[5]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[5]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H){4|H<1>}	H(NC[5]S)	120.3260	0.000	1	120.3260	0.000	1	117.6466	2.927	14	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HH)(NHS)(H){4|H<1>}	H(NC[5]S)	118.3690	0.000	1	118.3690	0.000	1	117.6466	2.927	14	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HO)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HO)(NHS)(H){1|O<2>,3|H<1>}	H(NC[5]S)	117.0410	0.000	1	117.0410	0.000	1	117.6466	2.927	14	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H){4|H<1>}	H(NC[5]S)	118.7040	0.000	1	118.7040	0.000	1	117.6466	2.927	14	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NHS)(H){1|H<1>,2|C<4>}	H(NC[5]S)	117.4580	0.000	1	117.4580	0.000	1	117.6466	2.927	14	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){2|H<1>}	H(NC[5]S)	113.9710	0.000	1	113.9710	0.000	1	117.6466	2.927	14	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H){1|H<1>,3|C<4>}	H(NC[5]S)	116.7780	0.000	1	116.7780	0.000	1	117.6466	2.927	14	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HN)(C[5]S[5]HH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HN)(C[5]S[5]HH)(NHS)(H){2|H<1>}	H(NC[5]S)	118.7195	0.597	4	118.7195	0.356	4	117.6466	2.927	14	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|C<3>,1|H<1>}	H(NC[5]S)	115.5985	0.176	2	116.5093	2.504	3	117.6466	2.927	14	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:3:1:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	H(NC[5]S)	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|H<1>,1|N<3>}	H(NC[5]S)	118.3310	0.000	1	116.5093	2.504	3	117.6466	2.927	14	114.2796	28.120	32	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:4:3:	3:	C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5]2C)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)2(CHHO)(NCH)	H(NC[5]C)	N(C[5]C[5]2C)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)2(CHHO)(NCH){4|H<1>}	H(NC[5]C)	107.4685	1.380	2	107.4685	1.903	2	107.4685	1.903	2	110.6937	32.157	3	112.7958	20.996	190	112.5279	19.560	228
956	474	951	0:SP3_SP-NON_SP3	N	C[5]	H	4:4:1:	4:4:4:3:	3:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:C-4:N-3:	N-3:	N(C[5]C[5]2C)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS)	H(NC[5]S)	N(C[5]C[5]2C)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS){2|H<1>}	H(NC[5]S)	117.1440	0.000	1	117.1440	0.000	1	117.1440	0.000	1	110.6937	32.157	3	112.7958	20.996	190	112.5279	19.560	228
956	474	952	0:SP2_SP3_SP3	N	C[5,6]	S	4:4:4:	4:2:2:3:	3:3:1:1:	C[5,6]-4:C-4:S-4:	C[5]-4:O[5,6]-2:N[6]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	C[5,6](C[5]C[5a]O[5]H)(O[5,6]C[5,6])(N[6]C[6])(NCS)	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	C[5,6](C[5]C[5a]O[5]H)(O[5,6]C[5,6])(N[6]C[6])(NCS){1|C<3>,1|S<2>,3|C<4>}	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	120.7200	0.000	1	120.7200	0.000	1	120.7200	0.000	1	120.7200	0.000	1	120.7200	0.000	1	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	3:2:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-3:O[5]-2:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(NHS)(H){2|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	124.4030	0.000	1	124.4030	0.000	1	124.4030	0.000	1	124.4030	0.000	1	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	3:3:3:3:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS){3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	127.7110	3.564	2	127.7110	12.701	2	127.7110	12.701	2	127.7110	12.701	2	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	3:3:3:3:	3:4:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5]C[5,6a]C[6a]C[5])(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS)	S(NC[5]H)(CC3)(O)2	N(C[5]C[5,6a]C[6a]C[5])(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NHS){1|C<4>,3|H<1>,4|C<3>}	S(NC[5]H)(CC3)(O)2	119.8110	2.154	2	119.8110	4.639	2	119.8110	4.639	2	119.8110	4.639	2	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	123.3360	0.000	1	123.3360	0.000	1	123.3360	0.000	1	123.3360	0.000	1	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:2:3:1:	3:2:1:1:	C[5]-4:S-4:H-1:	C[5]-4:O[5]-2:N-3:H-1:	N-3:O-2:O-1:O-1:	N(C[5]C[5]O[5]H)(SO3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H)	S(NC[5]H)(OC)(O)2	N(C[5]C[5]O[5]H)(SO3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H){4|H<1>}	S(NC[5]H)(OC)(O)2	122.5510	0.000	1	122.5510	0.000	1	122.5510	0.000	1	122.5510	0.000	1	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6]-4:C[5,6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	123.2590	0.000	1	123.2590	0.000	1	123.2590	0.000	1	123.1783	2.175	3	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H){4|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	124.6110	0.000	1	124.6110	0.000	1	123.1380	4.339	2	123.1783	2.175	3	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHS)(H){2|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	121.6650	0.000	1	121.6650	0.000	1	123.1380	4.339	2	123.1783	2.175	3	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:2:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	S(NC[5]H)(OC)(O)2	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|H<1>,1|N<3>}	S(NC[5]H)(OC)(O)2	124.9470	0.000	1	124.9470	0.000	1	124.9470	0.000	1	124.9470	0.000	1	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H){1|C<4>,1|H<1>,2|O<2>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	123.7730	0.000	1	123.7730	0.000	1	122.3617	2.811	7	122.3617	2.811	7	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(NHS)(H){2|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	123.0440	0.000	1	123.0440	0.000	1	122.3617	2.811	7	122.3617	2.811	7	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H){4|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	120.3750	0.000	1	120.3750	0.000	1	122.3617	2.811	7	122.3617	2.811	7	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(NHS)(H){4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	125.1260	0.000	1	125.1260	0.000	1	122.3617	2.811	7	122.3617	2.811	7	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(NHS)(H){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	121.6280	0.000	1	121.6280	0.000	1	122.3617	2.811	7	122.3617	2.811	7	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]S[5]CH)(C[5]S[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]S[5]CH)(C[5]S[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	121.2930	0.000	2	121.2930	0.000	2	122.3617	2.811	7	122.3617	2.811	7	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:S-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[5]C[3,5]C[5]H)(SCOO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H)	S(NC[5]H)(CC3)(O)2	N(C[5]C[3,5]C[5]H)(SCOO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H){2|C<4>,3|H<1>}	S(NC[5]H)(CC3)(O)2	124.6830	0.000	1	124.3695	0.197	2	124.3695	0.197	2	124.3695	0.197	2	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:S-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[5]C[3,5]C[5]H)(SCOO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H)	S(NC[5]H)(CC3)(O)2	N(C[5]C[3,5]C[5]H)(SCOO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H){5|H<1>}	S(NC[5]H)(CC3)(O)2	124.0560	0.000	1	124.3695	0.197	2	124.3695	0.197	2	124.3695	0.197	2	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:3:	4:3:3:1:	3:4:1:1:	C[5]-4:S-4:C-3:	C[5]-4:C[5]-3:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[5]C[5]2H)(SCOO)(CCH)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(NCS)(H)	S(NC[5]C)(CC3)(O)2	N(C[5]C[5]2H)(SCOO)(CCH)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(NCS)(H){1|C<3>,1|H<1>,1|S<4>}	S(NC[5]C)(CC3)(O)2	122.4990	0.000	1	122.4990	0.000	1	122.4990	0.000	1	122.4990	0.000	1	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:4:	3:3:3:1:	3:4:1:1:	C[5]-4:S-4:C-4:	C[5,6a]-3:C[5]-3:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(NCS)(H)	S(NC[5]C)(CH3)(O)2	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(NCS)(H){1|C<2>,1|H<1>,4|C<3>}	S(NC[5]C)(CH3)(O)2	122.3980	0.000	1	122.3980	0.000	1	122.3980	0.000	1	122.3980	0.000	1	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP2_SP3_SP3	N	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C-4:S-4:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(NCS)(H)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(NCS)(H){1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	121.0900	0.000	1	121.0900	0.000	1	121.0900	0.000	1	121.0900	0.000	1	123.0902	5.469	23	122.9914	5.466	24
956	474	952	0:SP3_SP3_SP3	N	C[5,5]	S	4:4:1:	3:4:3:3:	3:4:1:1:	C[5,5]-4:S-4:H-1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHS)	S(NC[5,5]H)(CHHS)(O)2	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHS){1|H<1>,4|C<3>}	S(NC[5,5]H)(CHHS)(O)2	124.2920	0.000	1	124.2920	0.000	1	124.2920	0.000	1	124.2920	0.000	1	124.2920	0.000	1	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[6a]-3:S-4:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	N-3:C[6a]-3:O-1:O-1:	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NC[6a]S)(H)	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NC[6a]S)(H){2|H<1>,4|C<4>}	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	118.1930	0.000	1	118.1930	0.000	1	118.1930	0.000	1	118.1930	0.000	1	121.9994	18.821	5	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5,6]	S	4:4:1:	3:4:4:3:	3:3:1:1:	C[5,6]-4:S-4:H-1:	N[5,6]-3:C[6]-4:C[5]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5,6]N[5,6]C[5]C[6])(SC[6a]OO)(H)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5a,6]HN)(C[5]C[5]HH)(NHS)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	N(C[5,6]N[5,6]C[5]C[6])(SC[6a]OO)(H)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5a,6]HN)(C[5]C[5]HH)(NHS){1|O<1>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	129.4760	0.000	1	129.4760	0.000	1	129.4760	0.000	1	129.4760	0.000	1	121.9994	18.821	5	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5,6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5,6]-4:S-4:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHS)(H)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHS)(H){1|C<4>,5|H<1>}	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	120.3140	0.000	1	120.3140	0.000	1	120.3140	0.000	1	120.7760	0.202	3	121.9994	18.821	5	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5,6]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5,6]-4:S-4:H-1:	C[5,6]-4:C[5,6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5,6]C[5,6]2H)(SC[6a]OO)(H)	C[5,6](C[5,6]C[6]S[5]H)2(NHS)(H)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	N(C[5,6]C[5,6]2H)(SC[6a]OO)(H)	C[5,6](C[5,6]C[6]S[5]H)2(NHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	121.0070	0.290	2	121.0070	0.084	2	121.0070	0.084	2	120.7760	0.202	3	121.9994	18.821	5	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:2:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:O[5]-2:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]O[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]O[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(NHS)(H){1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	120.7190	0.000	1	120.7190	0.000	1	120.7190	0.000	1	120.7190	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H){1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	123.5370	0.000	1	121.2355	10.594	2	122.6840	11.591	3	123.2313	8.926	4	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	118.9340	0.000	1	121.2355	10.594	2	122.6840	11.591	3	123.2313	8.926	4	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(NHS)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	125.5810	0.000	1	125.5810	0.000	1	122.6840	11.591	3	123.2313	8.926	4	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	N[5]-3:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]N[5]H)(SC[6a]OO)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]C)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]N[5]H)(SC[6a]OO)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]C)(NHS)(H){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	124.8730	0.000	1	124.8730	0.000	1	124.8730	0.000	1	123.2313	8.926	4	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:3:3:1:	3:4:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-3:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(NHS)(H)	S(NC[5]H)(CC3)(O)2	N(C[5]C[5,6a]C[5]H)(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(NHS)(H){1|H<1>,1|S<4>,2|C<3>}	S(NC[5]H)(CC3)(O)2	123.4330	0.000	1	123.4330	0.000	1	123.4330	0.000	1	123.4330	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:3:3:3:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]I)(NHS){3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	124.6540	0.000	1	124.6540	0.000	1	124.6540	0.000	1	124.6540	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:3:4:3:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	124.9740	0.000	1	124.9740	0.000	1	124.9740	0.000	1	124.9740	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NHS)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	121.4850	0.000	1	121.4850	0.000	1	121.6550	2.279	4	121.8885	2.036	6	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(NHS)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	121.7117	1.844	3	121.7117	3.399	3	121.6550	2.279	4	121.8885	2.036	6	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	121.1960	0.000	1	121.1960	0.000	1	122.3555	2.689	2	121.8885	2.036	6	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	3:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HI)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HI)(NHS)(H){2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	123.5150	0.000	1	123.5150	0.000	1	122.3555	2.689	2	121.8885	2.036	6	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:2:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:O[5]-2:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H){4|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	121.6230	0.000	1	121.6230	0.000	1	121.6230	0.000	1	121.6230	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:2:1:1:	C[5]-4:S-4:H-1:	C[5,6]-4:N[5]-3:N-3:H-1:	N-3:O-2:O-1:O-1:	N(C[5]C[5,6]N[5]H)(SO3)(H)	C[5](C[5,6]C[6]O[5]O[6])(N[5]C[5]C)(NHS)(H)	S(NC[5]H)(OC)(O)2	N(C[5]C[5,6]N[5]H)(SO3)(H)	C[5](C[5,6]C[6]O[5]O[6])(N[5]C[5]C)(NHS)(H){1|O<1>,2|C<4>,2|H<1>}	S(NC[5]H)(OC)(O)2	122.4450	0.000	1	122.4450	0.000	1	122.4450	0.000	1	122.4450	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5,6]-4:C[5,6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	123.0170	0.000	1	123.0170	0.000	1	123.0170	0.000	1	122.6337	1.859	7	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NHS)(H){1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	122.4670	0.000	1	122.4670	0.000	1	122.5698	2.196	6	122.6337	1.859	7	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NHS)(H){2|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	122.5540	3.181	2	122.5540	10.116	2	122.5698	2.196	6	122.6337	1.859	7	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H){4|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	122.4340	0.000	1	122.4340	0.000	1	122.5698	2.196	6	122.6337	1.859	7	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(NHS)(H){1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	123.3370	0.000	1	123.3370	0.000	1	122.5698	2.196	6	122.6337	1.859	7	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]C)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]C)(NHS)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	122.0730	0.000	1	122.0730	0.000	1	122.5698	2.196	6	122.6337	1.859	7	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:3:3:1:	3:4:1:1:	C[5]-4:S-4:H-1:	C[5,5]-4:C[5]-3:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[5]C[5,5]C[5]H)(SCOO)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(NHS)(H)	S(NC[5]H)(CCHH)(O)2	N(C[5]C[5,5]C[5]H)(SCOO)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	S(NC[5]H)(CCHH)(O)2	123.0720	0.000	1	123.0720	0.000	1	123.0720	0.000	1	123.0720	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:2:1:1:	C[5]-4:S-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(C[5]C[3,5]C[5]H)(SO3)(H)	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]CH)(NHS)(H)	S(NC[5]H)(OC)(O)2	N(C[5]C[3,5]C[5]H)(SO3)(H)	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	S(NC[5]H)(OC)(O)2	118.9320	0.000	1	118.9320	0.000	1	118.9320	0.000	1	120.5085	3.827	4	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:2:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	S(NC[5]H)(OC)(O)2	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|C<3>,1|H<1>}	S(NC[5]H)(OC)(O)2	119.9110	0.775	2	121.0340	4.084	3	121.0340	4.084	3	120.5085	3.827	4	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:2:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	S(NC[5]H)(OC)(O)2	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|H<1>,1|N<3>}	S(NC[5]H)(OC)(O)2	123.2800	0.000	1	121.0340	4.084	3	121.0340	4.084	3	120.5085	3.827	4	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[3,5]C[5]H)(SC[6a]OO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[3,5]C[5]H)(SC[6a]OO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NHS)(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	122.3795	2.977	4	122.3795	8.862	4	122.3795	8.862	4	122.0764	5.355	14	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HH)(NHS)(H){4|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	119.8840	0.000	1	119.8840	0.000	1	121.9552	4.724	10	122.0764	5.355	14	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HO)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HO)(NHS)(H){1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	122.2200	0.000	1	122.2200	0.000	1	121.9552	4.724	10	122.0764	5.355	14	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H){4|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	121.8180	0.000	1	121.8180	0.000	1	121.9552	4.724	10	122.0764	5.355	14	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NHS)(H){1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	125.1550	0.000	1	125.1550	0.000	1	121.9552	4.724	10	122.0764	5.355	14	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){2|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	117.3770	0.000	1	117.3770	0.000	1	121.9552	4.724	10	122.0764	5.355	14	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H){1|H<1>,3|C<4>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	122.8640	0.000	1	122.8640	0.000	1	121.9552	4.724	10	122.0764	5.355	14	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HN)(C[5]S[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HN)(C[5]S[5]HH)(NHS)(H){2|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	122.5585	1.246	4	122.5585	1.553	4	121.9552	4.724	10	122.0764	5.355	14	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[5]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H)	S(C[5]C[5]2Fe)(NC[5]H)(O)2	N(C[5]C[5]2H)(SC[5]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H){4|H<1>}	S(C[5]C[5]2Fe)(NC[5]H)(O)2	119.4100	0.000	1	119.4100	0.000	1	119.4100	0.000	1	119.4100	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:1:	4:4:4:3:	3:3:1:1:	C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2C)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2C)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS){2|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	125.6170	0.000	1	125.6170	0.000	1	125.6170	0.000	1	125.6170	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:4:	3:2:3:1:	3:4:1:1:	C[5]-4:S-4:C-4:	C[5]-3:O[5]-2:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[5]C[5]O[5]H)(SCOO)(CH3)	C[5](C[5]C[6a]C[5])(O[5]C[5])(NCS)(H)	S(NC[5]C)(CH3)(O)2	N(C[5]C[5]O[5]H)(SCOO)(CH3)	C[5](C[5]C[6a]C[5])(O[5]C[5])(NCS)(H){1|O<1>,3|C<3>}	S(NC[5]C)(CH3)(O)2	118.9450	0.000	1	118.9450	0.000	1	118.9450	0.000	1	118.9450	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:S-4:S-4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FH)(NSS)(H)	S(C[6a]C[6a]2)(NC[5]S)(O)2	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FH)(NSS)(H){2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[5]S)(O)2	118.5365	0.984	2	118.5365	0.967	2	118.5365	0.967	2	118.5365	0.967	2	121.9535	5.067	48	122.0010	6.015	54
956	474	952	0:SP3_SP3_SP3	N	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:C-4:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCS)(H)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCS)(H){3|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	118.0050	0.000	1	118.0050	0.000	1	118.0050	0.000	1	118.0050	0.000	1	121.9535	5.067	48	122.0010	6.015	54
956	474	956	0:SP2_SP2_SP3	N	C[5,6]	N	4:3:1:	4:4:3:1:	4:3:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,6]-4:N-3:O-1:	N(C[5,6]C[5,5,6]C[5,6]H)(NC[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]ClH)(NNO)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(NC[5,6]O)(O)	N(C[5,6]C[5,5,6]C[5,6]H)(NC[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]ClH)(NNO)(H){1|C<3>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(NC[5,6]O)(O)	116.0200	0.000	1	116.0200	0.000	1	116.0200	0.000	1	116.0200	0.000	1	116.0200	0.000	1	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:N-3:	N-3:C-3:H-1:	N(C[5]C[5]N[5]C)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(NHN)	N(NC[5]H)(CNN)(H)	N(C[5]C[5]N[5]C)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(NHN){1|C<4>}	N(NC[5]H)(CNN)(H)	113.7310	0.000	1	113.7310	0.000	1	113.7310	0.000	1	113.7310	0.000	1	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	3:3:2:3:	3:3:1:	C[5]-4:C-3:N-3:	C[5,6a]-3:C[5]-3:S-2:N-3:	N-3:C-3:H-1:	N(C[5]C[5,6a]C[5]S)(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])(NCN)	N(NC[5]C)(COO)(H)	N(C[5]C[5,6a]C[5]S)(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a])(NCN){2|C<3>,2|H<1>}	N(NC[5]C)(COO)(H)	121.4380	0.000	2	121.4380	0.000	2	121.4380	0.000	2	121.4380	0.000	2	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	3:3:3:3:	3:3:1:	C[5]-4:C-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-3:N-3:	N-3:C-3:H-1:	N(C[5]C[5,6a]C[6a]C[5])(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCN)	N(NC[5]C)(COO)(H)	N(C[5]C[5,6a]C[6a]C[5])(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(NCN){3|H<1>,5|C<3>}	N(NC[5]C)(COO)(H)	121.9760	0.000	1	121.9760	0.000	1	121.9760	0.000	1	120.3135	5.528	2	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	3:3:3:3:	3:3:1:	C[5]-4:C-3:N-3:	C[5]-3:N[5]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[5]C[6a]C[5]N[5])(COO)(NCH)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCN)	N(NC[5]C)(COO)(H)	N(C[5]C[6a]C[5]N[5])(COO)(NCH)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCN){2|H<1>,4|C<3>}	N(NC[5]C)(COO)(H)	118.6510	0.000	1	118.6510	0.000	1	118.6510	0.000	1	120.3135	5.528	2	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	3:3:4:3:	3:3:1:	C[5]-4:C-3:N-3:	C[5,6a]-3:C[5]-3:C-4:N-3:	N-3:C-3:H-1:	N(C[5]C[5,6a]C[5]C)(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NCN)	N(NC[5]C)(COO)(H)	N(C[5]C[5,6a]C[5]C)(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NCN){2|C<3>,2|H<1>}	N(NC[5]C)(COO)(H)	120.4920	0.204	2	120.4920	0.041	2	120.4920	0.041	2	120.4920	0.041	2	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	4:2:3:1:	3:3:1:	C[5]-4:C-3:N-3:	C[5]-4:O[5]-2:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5]O[5]H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(NCN)(H)	N(NC[5]C)(COO)(H)	N(C[5]C[5]O[5]H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(NCN)(H){1|C<4>,1|S<4>,2|C<3>}	N(NC[5]C)(COO)(H)	117.1660	0.000	1	117.1660	0.000	1	117.1660	0.000	1	117.3530	0.070	2	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	4:2:3:1:	3:3:1:	C[5]-4:C-3:N-3:	C[5]-4:S[5]-2:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5]S[5]H)(COO)(NCH)	C[5](C[5]C[5,5a]C[6a]H)(S[5]C[5,5a])(NCN)(H)	N(NC[5]C)(COO)(H)	N(C[5]C[5]S[5]H)(COO)(NCH)	C[5](C[5]C[5,5a]C[6a]H)(S[5]C[5,5a])(NCN)(H){1|N<3>,3|C<3>}	N(NC[5]C)(COO)(H)	117.5400	0.000	1	117.5400	0.000	1	117.5400	0.000	1	117.3530	0.070	2	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C-3:N-3:	C[5,5]-4:C[5]-3:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5,5]C[5]H)(COO)(NCH)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(NCN)(H)	N(NC[5]C)(COO)(H)	N(C[5]C[5,5]C[5]H)(COO)(NCH)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(NCN)(H){1|C<4>,2|C<3>,2|H<1>}	N(NC[5]C)(COO)(H)	116.1250	0.000	1	116.1250	0.000	1	116.1250	0.000	1	115.9690	0.049	2	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C-3:N-3:	C[5]-4:C[5]-3:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCN)(H)	N(NC[5]C)(COO)(H)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCN)(H){1|H<1>,2|C<3>}	N(NC[5]C)(COO)(H)	115.8130	0.000	1	115.8130	0.000	1	115.8130	0.000	1	115.9690	0.049	2	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	4:3:3:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:	C[5,6]-4:N[5]-3:N-3:H-1:	C[6a]-3:N-3:C-4:	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(NC[6a]N)(H)	N(C[6a]C[6a]2)(NC[6a]C[5])(CC[6a]HH)	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(NC[6a]N)(H){2|C<3>,2|C<4>,5|H<1>}	N(C[6a]C[6a]2)(NC[6a]C[5])(CC[6a]HH)	112.9140	0.000	1	112.9140	0.000	1	112.9140	0.000	1	112.9140	0.000	1	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	4:4:3:1:	3:3:1:	C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCN)(H)	N(NC[5]C)(COO)(H)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCN)(H){2|H<1>}	N(NC[5]C)(COO)(H)	117.5360	0.000	1	117.5360	0.000	1	117.3493	0.045	3	117.3493	0.045	3	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP2_SP3	N	C[5]	N	4:3:3:	4:4:3:1:	3:3:1:	C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCN)(H)	N(NC[5]C)(COO)(H)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCN)(H){2|C<3>,2|H<1>}	N(NC[5]C)(COO)(H)	117.2560	0.195	2	117.2560	0.038	2	117.3493	0.045	3	117.3493	0.045	3	117.9883	7.642	15	117.8653	7.375	16
956	474	956	0:SP2_SP3_SP3	N	C[5]	N	4:3:3:	3:3:3:3:	3:3:1:	C[5]-4:C-3:N-3:	N[5]-3:C[5]-3:C-3:N-3:	N-3:C-3:H-1:	N(C[5]C[5]N[5]C)(COO)(NCH)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN)	N(NC[5]C)(COO)(H)	N(C[5]C[5]N[5]C)(COO)(NCH)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN){4|C<3>}	N(NC[5]C)(COO)(H)	117.9530	0.000	1	117.9530	0.000	1	117.9530	0.000	1	117.9530	0.000	1	117.6602	0.291	5	117.6602	0.291	5
956	474	956	0:SP2_SP3_SP3	N	C[5]	N	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C-3:N-3:	C[5]-3:C[5]-4:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]C[6])(C[5]C[5]HN)(NCN)(H)	N(NC[5]C)(COO)(H)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]C[6])(C[5]C[5]HN)(NCN)(H){2|C<4>,2|H<1>}	N(NC[5]C)(COO)(H)	117.6540	0.000	1	117.6540	0.000	1	117.6540	0.000	1	117.6540	0.000	1	117.6602	0.291	5	117.6602	0.291	5
956	474	956	0:SP2_SP3_SP3	N	C[5]	N	4:3:3:	4:2:3:1:	3:3:1:	C[5]-4:C-3:N-3:	C[5]-4:O[5]-2:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5]O[5]H)(COO)(NCH)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NCN)(H)	N(NC[5]C)(COO)(H)	N(C[5]C[5]O[5]H)(COO)(NCH)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NCN)(H){4|C<3>}	N(NC[5]C)(COO)(H)	117.0660	0.000	1	117.0660	0.000	1	117.0660	0.000	1	117.0660	0.000	1	117.6602	0.291	5	117.6602	0.291	5
956	474	956	0:SP2_SP3_SP3	N	C[5]	N	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C-3:N-3:	C[5]-4:C[5]-3:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(NCN)(H)	N(NC[5]C)(COO)(H)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(NCN)(H){2|C<3>,2|H<1>}	N(NC[5]C)(COO)(H)	117.2310	0.000	1	117.2310	0.000	1	117.2310	0.000	1	117.2310	0.000	1	117.6602	0.291	5	117.6602	0.291	5
956	474	956	0:SP2_SP3_SP3	N	C[5]	N	4:3:3:	4:4:3:1:	3:3:1:	C[5]-4:C-3:N-3:	C[3,5]-4:C[5]-4:N-3:H-1:	N-3:C-3:H-1:	N(C[5]C[3,5]C[5]H)(COO)(NCH)	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H)(NCN)(H)	N(NC[5]C)(COO)(H)	N(C[5]C[3,5]C[5]H)(COO)(NCH)	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H)(NCN)(H){2|C<3>,6|H<1>}	N(NC[5]C)(COO)(H)	118.3970	0.000	1	118.3970	0.000	1	118.3970	0.000	1	118.3970	0.000	1	117.6602	0.291	5	117.6602	0.291	5
956	474	956	0:SP3_SP2_SP3	N	C[5]	N	4:3:3:	4:3:3:3:	3:3:1:	C[5]-4:C-3:N-3:	C[5]-4:C[5]-3:C-3:N-3:	N-3:C-3:H-1:	N(C[5]C[5]2C)(COO)(NCH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)(NCN)	N(NC[5]C)(COO)(H)	N(C[5]C[5]2C)(COO)(NCH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)(NCN){4|H<1>}	N(NC[5]C)(COO)(H)	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1
956	474	992	0:SP2_SP3_SP3	N	C[5]	P	4:4:1:	3:3:4:3:	3:3:3:1:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP)	P(C[6a]C[6a]2)2(NC[5]H)(O)	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP){3|C<3>}	P(C[6a]C[6a]2)2(NC[5]H)(O)	122.6455	0.467	2	122.6455	0.218	2	122.6455	0.218	2	122.6455	0.218	2	124.0677	2.160	7	124.0677	2.160	7
956	474	992	0:SP2_SP3_SP3	N	C[5]	P	4:4:1:	3:4:3:1:	3:3:3:1:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(NHP)(H)	P(C[6a]C[6a]2)2(NC[5]H)(S)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(NHP)(H){1|H<1>,4|C<3>}	P(C[6a]C[6a]2)2(NC[5]H)(S)	126.9420	0.000	1	126.9420	0.000	1	125.1737	2.349	3	125.1737	2.349	3	124.0677	2.160	7	124.0677	2.160	7
956	474	992	0:SP2_SP3_SP3	N	C[5]	P	4:4:1:	3:4:3:1:	3:3:3:1:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	P(C[6a]C[6a]2)2(NC[5]H)(S)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(NC[5]H)(S)	124.2895	0.086	2	124.2895	0.007	2	125.1737	2.349	3	125.1737	2.349	3	124.0677	2.160	7	124.0677	2.160	7
956	474	992	0:SP2_SP3_SP3	N	C[5]	P	4:4:1:	3:4:3:1:	3:4:4:4:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	N-3:B-4:C-4:C-4:	N(C[5]C[5,6a]C[5]H)(PBCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NHP)(H)	P(NC[5]H)(BH3)(CC3)(CH3)	N(C[5]C[5,6a]C[5]H)(PBCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NHP)(H){2|C<3>,3|H<1>}	P(NC[5]H)(BH3)(CC3)(CH3)	123.8310	0.465	2	123.8310	0.216	2	123.8310	0.216	2	123.8310	0.216	2	124.0677	2.160	7	124.0677	2.160	7
956	474	992	0:SP3_SP3_SP3	N	C[5]	P	4:4:1:	3:3:4:3:	3:3:3:1:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP)	P(C[6a]C[6a]2)2(NC[5]H)(O)	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(NHP){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(NC[5]H)(O)	122.9892	2.910	4	122.9892	8.469	4	122.9892	8.469	4	122.9892	8.469	4	122.9295	8.447	10	122.9295	8.447	10
956	474	992	0:SP3_SP3_SP3	N	C[5]	P	4:4:1:	3:4:3:1:	3:3:3:1:	C[5]-4:P-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	P(C[6a]C[6a]2)2(NC[5]H)(S)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(NC[5]H)(S)	123.4780	2.818	3	123.4780	7.939	3	123.4780	7.939	3	123.4780	7.939	3	122.9295	8.447	10	122.9295	8.447	10
956	474	992	0:SP3_SP3_SP3	N	C[5]	P	4:4:1:	4:4:3:1:	3:3:3:1:	C[5]-4:P-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	N-3:N-3:N-3:O-1:	N(C[5]C[5]2H)(PNNO)(H)	C[5](C[5]C[5]HH)2(NHP)(H)	P(NC[5]H)2(NCC)(O)	N(C[5]C[5]2H)(PNNO)(H)	C[5](C[5]C[5]HH)2(NHP)(H){4|H<1>}	P(NC[5]H)2(NCC)(O)	123.8605	4.249	2	123.8605	18.054	2	123.8605	18.054	2	123.8605	18.054	2	122.9295	8.447	10	122.9295	8.447	10
956	474	992	0:SP3_SP3_SP3	N	C[5]	P	4:4:4:	3:4:3:1:	3:3:4:4:	C[5]-4:P-4:C-4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:B-4:C-4:	N(C[5]C[5,6a]C[5]H)(PC[6a]BC)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCP)(H)	P(C[6a]C[6a]2)(NC[5]C)(BH3)(CH3)	N(C[5]C[5,6a]C[5]H)(PC[6a]BC)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCP)(H){2|C<3>,3|H<1>}	P(C[6a]C[6a]2)(NC[5]C)(BH3)(CH3)	119.1830	0.000	1	119.1830	0.000	1	119.1830	0.000	1	119.1830	0.000	1	122.9295	8.447	10	122.9295	8.447	10
956	478	490	0:SP2_SP3_SP3	N	C[4]	C	3:4:4:	4:4:3:1:	3:1:1:1:	C[6a]-3:C[4]-4:C-4:	C[4]-4:C[4]-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[5a,6a]N[6a])(C[4]C[4]2H)(CH3)	C[4](C[4]C[4]HH)2(NC[6a]C)(H)	C(NC[6a]C[4])(H)3	N(C[6a]C[5a,6a]N[6a])(C[4]C[4]2H)(CH3)	C[4](C[4]C[4]HH)2(NC[6a]C)(H){1|H<1>,1|N<4>}	C(NC[6a]C[4])(H)3	119.6480	0.000	1	119.6480	0.000	1	119.6480	0.000	1	119.6480	0.000	1	120.0543	0.725	3	120.0543	0.725	3
956	478	490	0:SP2_SP3_SP3	N	C[4]	C	4:4:4:	4:3:3:1:	3:4:4:1:	C[4]-4:C-4:C-4:	C[4]-4:C[4]-3:N-3:H-1:	N-3:C-4:C-4:H-1:	N(C[4]C[4]2H)(CCCH)2	C[4](C[4]N[4]CC)(C[4]N[4]C)(NCC)(H)	C(NC[4]C)(CH3)2(H)	N(C[4]C[4]2H)(CCCH)2	C[4](C[4]N[4]CC)(C[4]N[4]C)(NCC)(H){1|C<4>}	C(NC[4]C)(CH3)2(H)	120.2575	1.097	2	120.2575	1.203	2	120.2575	1.203	2	120.2575	1.203	2	120.0543	0.725	3	120.0543	0.725	3
956	478	490	0:SP3_SP3_SP3	N	C[3x4]	C	4:4:4:	4:4:4:3:	3:3:1:1:	C[3x4]-4:C-4:C-4:	C[4,4]-4:C[4,4]-4:C[4,4]-4:N-3:	C[6a]-3:N-3:H-1:H-1:	N(C[3x4]C[4,4]3)(CC[6a]HH)2	C[3x4](C[4,4]C[3x4]HH)3(NCC)	C(C[6a]C[6a]2)(NC[3x4]C)(H)2	N(C[3x4]C[4,4]3)(CC[6a]HH)2	C[3x4](C[4,4]C[3x4]HH)3(NCC){1|H<1>}	C(C[6a]C[6a]2)(NC[3x4]C)(H)2	110.5605	1.319	2	110.5605	1.739	2	110.5605	1.739	2	110.5605	1.739	2	110.5605	1.739	2	113.6772	8.820	18
956	478	490	0:SP3_SP3_SP3	N	C[4,5]	C	4:4:4:	4:3:3:3:	3:1:1:1:	C[4,5]-4:C-4:C-4:	Ge[4,5]-4:C[4]-3:C[5]-3:N-3:	N-3:H-1:H-1:H-1:	N(C[4,5]Ge[4,5]C[4]C[5])(CH3)2	C[4,5](Ge[4,5]C[4]C[5]W)(C[4]C[4]N)(C[5]C[5]N)(NCC)	C(NC[4,5]C)(H)3	N(C[4,5]Ge[4,5]C[4]C[5])(CH3)2	C[4,5](Ge[4,5]C[4]C[5]W)(C[4]C[4]N)(C[5]C[5]N)(NCC){1|C<4>,3|N<3>}	C(NC[4,5]C)(H)3	113.6850	1.083	2	113.6850	1.174	2	113.6850	1.174	2	113.6850	1.174	2	113.6850	1.174	2	113.6772	8.820	18
956	478	490	0:SP3_SP3_SP3	N	C[4]	C	4:4:1:	4:4:4:3:	3:4:3:1:	C[4]-4:C-4:H-1:	C[4]-4:C[4]-4:C-4:N-3:	N-3:C-4:C-3:H-1:	N(C[4]C[4]2C)(CCCH)(H)	C[4](C[4]O[4]HH)2(CHHN)(NCH)	C(NC[4]H)(CCCH)(COO)(H)	N(C[4]C[4]2C)(CCCH)(H)	C[4](C[4]O[4]HH)2(CHHN)(NCH)	C(NC[4]H)(CCCH)(COO)(H)	116.0508	1.751	4	116.0508	3.065	4	116.0508	3.065	4	116.0508	3.065	4	114.1214	9.603	14	113.6772	8.820	18
956	478	490	0:SP3_SP3_SP3	N	C[4]	C	4:4:4:	3:3:3:1:	3:3:1:1:	C[4]-4:C-4:S-4:	C[4]-3:C[4]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]C[4]C)2(NCS)(H)	C(C[6a]C[6a]2)(NC[4]S)(H)2	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]C[4]C)2(NCS)(H){2|H<1>}	C(C[6a]C[6a]2)(NC[4]S)(H)2	116.3470	0.000	1	116.3470	0.000	1	116.3470	0.000	1	116.3470	0.000	1	114.1214	9.603	14	113.6772	8.820	18
956	478	490	0:SP3_SP3_SP3	N	C[4]	C	4:4:4:	4:4:3:1:	3:1:1:1:	C[4]-4:C-4:C-4:	C[4]-4:C[4]-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(C[4]C[4]2H)(CC[6a]HH)(CH3)	C[4](C[4]C[4]HH)2(NCC)(H)	C(NC[4]C)(H)3	N(C[4]C[4]2H)(CC[6a]HH)(CH3)	C[4](C[4]C[4]HH)2(NCC)(H){1|H<1>,1|S<4>}	C(NC[4]C)(H)3	110.1610	0.000	1	110.1610	0.000	1	110.1610	0.000	1	110.1610	0.000	1	114.1214	9.603	14	113.6772	8.820	18
956	478	490	0:SP3_SP3_SP3	N	C[4]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[4]-4:C-4:C-4:	C[4]-4:C[4]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[4]C[4]2H)(CC[6a]HH)(CH3)	C[4](C[4]C[4]HH)2(NCC)(H)	C(C[6a]C[6a]2)(NC[4]C)(H)2	N(C[4]C[4]2H)(CC[6a]HH)(CH3)	C[4](C[4]C[4]HH)2(NCC)(H){1|H<1>,1|S<4>}	C(C[6a]C[6a]2)(NC[4]C)(H)2	110.0310	0.000	1	110.0310	0.000	1	110.0310	0.000	1	110.0310	0.000	1	114.1214	9.603	14	113.6772	8.820	18
956	478	490	0:SP3_SP3_SP3	N	C[4]	C	4:4:4:	4:4:3:1:	3:4:1:1:	C[4]-4:C-4:C-4:	C[4,5]-4:C[4]-4:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[4]C[4,5]C[4]H)(CCHH)2	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(NCC)(H)	C(NC[4]C)(CH3)(H)2	N(C[4]C[4,5]C[4]H)(CCHH)2	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(NCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(NC[4]C)(CH3)(H)2	110.9020	2.160	2	110.9020	4.663	2	110.9020	4.663	2	110.9020	4.663	2	114.1214	9.603	14	113.6772	8.820	18
956	478	490	0:SP3_SP3_SP3	N	C[4]	C	4:4:4:	4:4:4:3:	3:1:1:1:	C[4]-4:C-4:C-4:	C[4]-4:C[5]-4:C[4]-4:N-3:	N-3:H-1:H-1:H-1:	N(C[4]C[4]2C[5])(CH3)2	C[4](C[4]C[4]C[5]N)(C[5]C[5]2Zr)(C[4]C[4]HH)(NCC)	C(NC[4]C)(H)3	N(C[4]C[4]2C[5])(CH3)2	C[4](C[4]C[4]C[5]N)(C[5]C[5]2Zr)(C[4]C[4]HH)(NCC){4|C<4>,4|H<1>}	C(NC[4]C)(H)3	114.6415	3.206	4	114.6415	10.279	4	114.6415	10.279	4	114.6415	10.279	4	114.1214	9.603	14	113.6772	8.820	18
956	478	490	0:SP3_SP3_SP3	N	C[4]	C	4:4:4:	4:4:4:3:	3:3:1:1:	C[4]-4:C-4:S-4:	C[4]-4:C[4]-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]O[4]HH)2(CCHN)(NCS)	C(C[6a]C[6a]2)(NC[4]S)(H)2	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]O[4]HH)2(CCHN)(NCS)	C(C[6a]C[6a]2)(NC[4]S)(H)2	116.5870	0.000	1	116.5870	0.000	1	116.5870	0.000	1	116.5870	0.000	1	114.1214	9.603	14	113.6772	8.820	18
956	478	643	0:SP2_SP2_SP3	N	C[4,4]	C[6a]	4:3:3:	3:3:3:3:	3:3:3:	C[4,4]-4:C[6a]-3:C-3:	P[3,4,4]-3:P[3,4,4]-3:N-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[4,4]P[3,4,4]2N)(C[6a]C[6a]2)(CC[6a]O)	C[4,4](P[3,4,4]P[3,3,4]2)2(NC[6a]C)2	C[6a](C[6a]C[6a]C)2(NC[4,4]C)	N(C[4,4]P[3,4,4]2N)(C[6a]C[6a]2)(CC[6a]O)	C[4,4](P[3,4,4]P[3,3,4]2)2(NC[6a]C)2	C[6a](C[6a]C[6a]C)2(NC[4,4]C){1|C<3>,2|H<1>}	121.3070	0.932	2	121.3070	0.869	2	121.3070	0.869	2	121.3070	0.869	2	121.3070	0.869	2	121.4213	6.594	8
956	478	643	0:SP2_SP2_SP3	N	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:H-1:	C[4]-4:C[4]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[4]C[4]2H)(H)	C[4](C[4]C[4]HH)2(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC[4]H)	N(C[6a]C[6a]2)(C[4]C[4]2H)(H)	C[4](C[4]C[4]HH)2(NC[6a]H)(H){2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC[4]H){1|C<3>,2|H<1>}	125.0140	1.738	2	125.0140	3.021	2	125.0140	3.021	2	125.0140	3.021	2	121.4593	9.051	6	121.4213	6.594	8
956	478	643	0:SP2_SP2_SP3	N	C[4]	C[6a]	3:4:4:	4:3:3:1:	3:3:3:	C[6a]-3:C[4]-4:S-4:	C[4]-4:C[4]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(C[4]C[4]2H)(SCOO)	C[4](C[4]C[4]CC)(C[4]C[4]C)(NC[6a]S)(H)	C[6a](C[6a]C[6a]H)2(NC[4]S)	N(C[6a]C[6a]2)(C[4]C[4]2H)(SCOO)	C[4](C[4]C[4]CC)(C[4]C[4]C)(NC[6a]S)(H){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(NC[4]S){1|C<3>,2|H<1>}	118.0440	0.000	1	118.0440	0.000	1	118.0440	0.000	1	118.0440	0.000	1	121.4593	9.051	6	121.4213	6.594	8
956	478	643	0:SP2_SP2_SP3	N	C[4]	C[6a]	3:4:4:	4:4:3:1:	3:2:3:	C[6a]-3:C[4]-4:C-4:	C[4]-4:C[4]-4:N-3:H-1:	C[5a,6a]-3:N[6a]-2:N-3:	N(C[6a]C[5a,6a]N[6a])(C[4]C[4]2H)(CH3)	C[4](C[4]C[4]HH)2(NC[6a]C)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[4]C)	N(C[6a]C[5a,6a]N[6a])(C[4]C[4]2H)(CH3)	C[4](C[4]C[4]HH)2(NC[6a]C)(H){1|H<1>,1|N<4>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[4]C){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	119.7240	0.000	1	119.7240	0.000	1	119.7240	0.000	1	119.7240	0.000	1	121.4593	9.051	6	121.4213	6.594	8
956	478	643	0:SP2_SP2_SP3	N	C[4]	C[6a]	4:3:4:	3:3:3:1:	3:3:3:	C[4]-4:C[6a]-3:S-4:	N[4,5]-3:C[4]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(SC[6a]OO)	C[4](N[4,5]C[4,5]S[5])(C[4]C[4,5]C)(NC[6a]S)(H)	C[6a](C[6a]C[6a]H)2(NC[4]S)	N(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(SC[6a]OO)	C[4](N[4,5]C[4,5]S[5])(C[4]C[4,5]C)(NC[6a]S)(H){2|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(NC[4]S){1|C<3>,2|H<1>}	120.4800	0.608	2	120.4800	0.370	2	120.4800	0.370	2	120.4800	0.370	2	121.4593	9.051	6	121.4213	6.594	8
956	478	863	0:SP2_SP2_SP3	N	C[4,4x6]	O	4:1:1:	4:4:4:3:	3:	C[4,4x6]-4:O-1:O-1:	C[4,3x6]-4:C[4,6,6]-4:C[4x6]-4:N-3:	N-3:	N(C[4,4x6]C[4,3x6]C[4,6,6]C[4x6])(O)2	C[4,4x6](C[4,3x6]C[4,3x6]N[6,6]H)(C[4,6,6]C[4,3x6]N[6]H)(C[4x6]C[5x6]C[6]H)(NOO)	O(NC[4,4x6]O)	N(C[4,4x6]C[4,3x6]C[4,6,6]C[4x6])(O)2	C[4,4x6](C[4,3x6]C[4,3x6]N[6,6]H)(C[4,6,6]C[4,3x6]N[6]H)(C[4x6]C[5x6]C[6]H)(NOO){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	O(NC[4,4x6]O)	118.7540	0.373	4	118.7540	0.139	4	118.7540	0.139	4	118.7540	0.139	4	118.7540	0.139	4	117.3335	2.066	25
956	478	863	0:SP2_SP2_SP3	N	C[4]	O	4:1:1:	4:4:3:1:	3:	C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(O)2	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(NOO)(H)	O(NC[4]O)	N(C[4]C[4]2H)(O)2	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(NOO)(H){1|H<1>,3|C<3>}	O(NC[4]O)	117.8335	0.841	2	117.8335	0.707	2	117.8335	0.707	2	117.8335	0.707	2	117.0630	1.978	21	117.3335	2.066	25
956	478	863	0:SP2_SP2_SP3	N	C[4]	O	4:1:1:	4:4:3:3:	3:	C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:N-3:N-3:	N-3:	N(C[4]C[4]2N)(O)2	C[4](C[4]N[4]HH)2(NOO)2	O(NC[4]O)	N(C[4]C[4]2N)(O)2	C[4](C[4]N[4]HH)2(NOO)2{1|C<3>}	O(NC[4]O)	117.0747	1.476	8	116.9818	2.085	19	116.9818	2.085	19	116.9818	2.085	19	117.0630	1.978	21	117.3335	2.066	25
956	478	863	0:SP2_SP2_SP3	N	C[4]	O	4:1:1:	4:4:3:3:	3:	C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:N-3:N-3:	N-3:	N(C[4]C[4]2N)(O)2	C[4](C[4]N[4]HH)2(NOO)2	O(NC[4]O)	N(C[4]C[4]2N)(O)2	C[4](C[4]N[4]HH)2(NOO)2{1|C<4>}	O(NC[4]O)	117.1958	1.112	4	116.9818	2.085	19	116.9818	2.085	19	116.9818	2.085	19	117.0630	1.978	21	117.3335	2.066	25
956	478	863	0:SP2_SP2_SP3	N	C[4]	O	4:1:1:	4:4:3:3:	3:	C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:N-3:N-3:	N-3:	N(C[4]C[4]2N)(O)2	C[4](C[4]N[4]HH)2(NOO)2	O(NC[4]O)	N(C[4]C[4]2N)(O)2	C[4](C[4]N[4]HH)2(NOO)2{2|H<1>}	O(NC[4]O)	116.7534	1.730	7	116.9818	2.085	19	116.9818	2.085	19	116.9818	2.085	19	117.0630	1.978	21	117.3335	2.066	25
956	478	887	0:SP3_SP3_SP3	N	C[4]	S	4:3:1:	4:4:3:1:	3:4:1:	C[4]-4:S-3:H-1:	C[4,4]-4:C[4]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[4]C[4,4]C[4]H)(SCO)(H)	C[4](C[4,4]C[4]3)(C[4]C[4]HH)(NHS)(H)	S(NC[4]H)(CC3)(O)	N(C[4]C[4,4]C[4]H)(SCO)(H)	C[4](C[4,4]C[4]3)(C[4]C[4]HH)(NHS)(H){1|C<4>,6|H<1>}	S(NC[4]H)(CC3)(O)	118.1715	0.873	4	118.1715	0.763	4	118.1715	0.763	4	118.1715	0.763	4	118.1715	0.763	4	118.1715	0.763	4
956	478	893	0:SP3_SP3_SP3	N	C[4]	O	4:2:1:	4:4:3:3:	3:1:	C[4]-4:O-2:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:H-1:	N(C[4]C[4]2C)(OH)(H)	C[4](C[4]C[4]HH)2(CC[6a]O)(NHO)	O(NC[4]H)(H)	N(C[4]C[4]2C)(OH)(H)	C[4](C[4]C[4]HH)2(CC[6a]O)(NHO){2|H<1>}	O(NC[4]H)(H)	107.7000	0.000	1	107.7000	0.000	1	107.7000	0.000	1	107.7000	0.000	1	109.6665	7.734	2	109.6665	7.734	2
956	478	893	0:SP3_SP3_SP3	N	C[4]	O	4:3:2:	4:3:3:1:	4:3:	C[4]-4:C-3:O-2:	C[4]-4:N[4]-3:N-3:H-1:	C-4:N-3:	N(C[4]C[4]N[4]H)(CC[6a]O)(OC)	C[4](C[4]C[4]HH)(N[4]C[4]H)(NCO)(H)	O(CC[6a]HH)(NC[4]C)	N(C[4]C[4]N[4]H)(CC[6a]O)(OC)	C[4](C[4]C[4]HH)(N[4]C[4]H)(NCO)(H){1|O<1>}	O(CC[6a]HH)(NC[4]C)	111.6330	0.000	1	111.6330	0.000	1	111.6330	0.000	1	111.6330	0.000	1	109.6665	7.734	2	109.6665	7.734	2
956	478	930	0:SP2_SP2_SP3	N	C[3x4]	C	4:3:1:	4:4:4:3:	3:2:1:	C[3x4]-4:C-3:H-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:N-3:	N-3:O-2:O-1:	N(C[3x4]C[4,4]3)(COO)(H)	C[3x4](C[4,4]C[3x4]HH)3(NCH)	C(NC[3x4]H)(OC)(O)	N(C[3x4]C[4,4]3)(COO)(H)	C[3x4](C[4,4]C[3x4]HH)3(NCH){1|C<3>}	C(NC[3x4]H)(OC)(O)	125.6220	0.000	1	125.6220	0.000	1	125.6220	0.000	1	125.6220	0.000	1	125.6220	0.000	1	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4,4]	C	4:3:3:	3:3:3:3:	3:3:1:	C[4,4]-4:C[6a]-3:C-3:	P[3,4,4]-3:P[3,4,4]-3:N-3:N-3:	N-3:C[6a]-3:O-1:	N(C[4,4]P[3,4,4]2N)(C[6a]C[6a]2)(CC[6a]O)	C[4,4](P[3,4,4]P[3,3,4]2)2(NC[6a]C)2	C(NC[4,4]C[6a])(C[6a]C[6a]2)(O)	N(C[4,4]P[3,4,4]2N)(C[6a]C[6a]2)(CC[6a]O)	C[4,4](P[3,4,4]P[3,3,4]2)2(NC[6a]C)2	C(NC[4,4]C[6a])(C[6a]C[6a]2)(O)	120.0140	2.349	2	120.0140	5.518	2	120.0140	5.518	2	120.0140	5.518	2	120.0140	5.518	2	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4,5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[4,5]-4:C-3:H-1:	C[4,5,5]-4:C[4,5,5]-4:N-3:H-1:	N-3:N-2:O-1:	N(C[4,5]C[4,5,5]2H)(CNO)(H)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(NCH)(H)	C(NC[4,5]H)(NN)(O)	N(C[4,5]C[4,5,5]2H)(CNO)(H)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(NCH)(H){1|C<3>,4|H<1>}	C(NC[4,5]H)(NN)(O)	119.5420	0.000	1	119.5420	0.000	1	119.5420	0.000	1	118.9846	0.189	5	119.5790	2.271	6	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4,5]	C	4:3:1:	4:4:3:1:	3:2:1:	C[4,5]-4:C-3:H-1:	C[4,5,5]-4:C[4,5,5]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[4,5]C[4,5,5]2H)(COO)(H)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(NCH)(H)	C(NC[4,5]H)(OC)(O)	N(C[4,5]C[4,5,5]2H)(COO)(H)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(NCH)(H){1|C<3>,4|H<1>}	C(NC[4,5]H)(OC)(O)	118.8452	0.350	4	118.8452	0.122	4	118.8452	0.122	4	118.9846	0.189	5	119.5790	2.271	6	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4,5]	C	4:3:1:	4:4:4:3:	3:4:1:	C[4,5]-4:C-3:H-1:	C[4,5]-4:C[4,6]-4:C[5]-4:N-3:	N-3:C-4:O-1:	N(C[4,5]C[4,5]C[4,6]C[5])(CCO)(H)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]C)(C[5]C[5]HH)(NCH)	C(NC[4,5]H)(CH3)(O)	N(C[4,5]C[4,5]C[4,6]C[5])(CCO)(H)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]C)(C[5]C[5]HH)(NCH){3|C<4>,4|H<1>}	C(NC[4,5]H)(CH3)(O)	122.5510	0.000	1	122.5510	0.000	1	122.5510	0.000	1	122.5510	0.000	1	119.5790	2.271	6	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:3:1:	3:2:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:N-3:H-1:	N-3:O-2:O-1:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]S[4]HH)(C[4]S[4]O)(NCH)(H)	C(NC[4]H)(OC)(O)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]S[4]HH)(C[4]S[4]O)(NCH)(H)	C(NC[4]H)(OC)(O)	119.3370	0.000	1	119.3370	0.000	1	119.3370	0.000	1	119.3370	0.000	1	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4,6]-4:C[4]-3:N-3:H-1:	C-3:N-3:O-1:	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H)	C(CC[5a]N)(NC[4]H)(O)	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H){1|C<3>,1|C<4>}	C(CC[5a]N)(NC[4]H)(O)	120.4630	0.000	1	120.4630	0.000	1	120.4630	0.000	1	120.4630	0.000	1	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:3:1:	3:4:1:	C[4]-4:C-3:H-1:	C[4,6]-4:C[4]-3:N-3:H-1:	N-3:C-4:O-1:	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H)	C(NC[4]H)(CHHS)(O)	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H){1|C<3>,1|C<4>}	C(NC[4]H)(CHHS)(O)	120.8895	0.851	2	120.8895	0.724	2	120.8895	0.724	2	120.8895	0.724	2	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:3:1:	4:3:1:	C[4]-4:C-3:H-1:	C[4,5]-4:C[4]-3:N-3:H-1:	C-4:N-3:O-1:	N(C[4]C[4,5]C[4]H)(CCO)(H)	C[4](C[4,5]N[4,5]S[5]H)(C[4]N[4,5]O)(NCH)(H)	C(CC[6a]HH)(NC[4]H)(O)	N(C[4]C[4,5]C[4]H)(CCO)(H)	C[4](C[4,5]N[4,5]S[5]H)(C[4]N[4,5]O)(NCH)(H){1|O<1>,2|C<4>}	C(CC[6a]HH)(NC[4]H)(O)	120.6120	0.000	1	120.6120	0.000	1	120.6120	0.000	1	121.2046	1.549	5	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:3:1:	4:3:1:	C[4]-4:C-3:H-1:	C[4,6]-4:C[4]-3:N-3:H-1:	C-4:N-3:O-1:	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H)	C(CC[6]HN)(NC[4]H)(O)	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H){1|C<3>,1|C<4>}	C(CC[6]HN)(NC[4]H)(O)	120.0160	0.000	1	120.0160	0.000	1	121.3528	1.920	4	121.2046	1.549	5	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:3:1:	4:3:1:	C[4]-4:C-3:H-1:	C[4,6]-4:C[4]-3:N-3:H-1:	C-4:N-3:O-1:	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H)	C(CC[6a]HN)(NC[4]H)(O)	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H){1|C<3>,1|C<4>}	C(CC[6a]HN)(NC[4]H)(O)	122.5305	0.400	2	122.5305	0.160	2	121.3528	1.920	4	121.2046	1.549	5	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:3:1:	4:3:1:	C[4]-4:C-3:H-1:	C[4,6]-4:C[4]-3:N-3:H-1:	C-4:N-3:O-1:	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H)	C(CN[5a]HH)(NC[4]H)(O)	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H){1|C<3>,1|C<4>}	C(CN[5a]HH)(NC[4]H)(O)	120.3340	0.000	1	120.3340	0.000	1	121.3528	1.920	4	121.2046	1.549	5	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:4:3:	3:2:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CCCH)(NCH)	C(NC[4]H)(OC)(O)	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CCCH)(NCH)	C(NC[4]H)(OC)(O)	125.8805	0.367	2	125.8805	0.135	2	126.0290	0.359	4	126.0290	0.359	4	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:4:3:	3:2:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-4:N-3:	N-3:O-2:O-1:	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CCHH)(NCH)	C(NC[4]H)(OC)(O)	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CCHH)(NCH)	C(NC[4]H)(OC)(O)	126.1775	0.924	2	126.1775	0.854	2	126.0290	0.359	4	126.0290	0.359	4	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:4:3:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-4:N-3:	N-3:C-4:O-1:	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CC[6a]HH)(NCH)	C(NC[4]H)(CCHN)(O)	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CC[6a]HH)(NCH){1|C<4>}	C(NC[4]H)(CCHN)(O)	123.2515	0.606	2	123.2515	0.367	2	123.1172	0.248	4	123.1172	0.248	4	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:4:3:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-4:N-3:	N-3:C-4:O-1:	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CH3)(NCH)	C(NC[4]H)(CH3)(O)	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CH3)(NCH){1|C<4>}	C(NC[4]H)(CH3)(O)	122.9830	0.552	2	122.9830	0.304	2	123.1172	0.248	4	123.1172	0.248	4	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:3:4:3:	4:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-4:N-3:	C[5]-4:N-3:O-1:	N(C[4]C[4]2C)(CC[5]O)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CCHH)(NCH)	C(C[5]C[5]N[5]H)(NC[4]H)(O)	N(C[4]C[4]2C)(CC[5]O)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CCHH)(NCH){1|C<4>}	C(C[5]C[5]N[5]H)(NC[4]H)(O)	122.3950	0.000	1	122.3950	0.000	1	122.3950	0.000	1	122.3950	0.000	1	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	3:2:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4,4]HH)2(NCH)(H)	C(NC[4]H)(OC)(O)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4,4]HH)2(NCH)(H){2|C<4>}	C(NC[4]H)(OC)(O)	123.4760	0.000	1	123.4760	0.000	1	122.1210	2.330	5	122.1210	2.330	5	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	3:2:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]CF)(C[4]C[4]HH)(NCH)(H)	C(NC[4]H)(OC)(O)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]CF)(C[4]C[4]HH)(NCH)(H){2|H<1>}	C(NC[4]H)(OC)(O)	121.9840	0.000	1	121.9840	0.000	1	122.1210	2.330	5	122.1210	2.330	5	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	3:2:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]CH)(C[4]C[4]HO)(NCH)(H)	C(NC[4]H)(OC)(O)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]CH)(C[4]C[4]HO)(NCH)(H){2|H<1>}	C(NC[4]H)(OC)(O)	120.7320	0.000	1	120.7320	0.000	1	122.1210	2.330	5	122.1210	2.330	5	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	3:2:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]HH)2(NCH)(H)	C(NC[4]H)(OC)(O)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]HH)2(NCH)(H){1|H<1>,1|N<3>}	C(NC[4]H)(OC)(O)	123.8680	0.000	1	123.8680	0.000	1	122.1210	2.330	5	122.1210	2.330	5	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	3:2:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]O[4]CH)(C[4]O[4]HH)(NCH)(H)	C(NC[4]H)(OC)(O)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]O[4]CH)(C[4]O[4]HH)(NCH)(H)	C(NC[4]H)(OC)(O)	120.5450	0.000	1	120.5450	0.000	1	122.1210	2.330	5	122.1210	2.330	5	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4,5]-4:C[4]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[4]C[4,5]C[4]H)(CC[6a]O)(H)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]CH)(NCH)(H)	C(C[6a]C[6a]2)(NC[4]H)(O)	N(C[4]C[4,5]C[4]H)(CC[6a]O)(H)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]CH)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6a]C[6a]2)(NC[4]H)(O)	120.2250	0.000	1	120.2250	0.000	1	120.2250	0.000	1	120.2250	0.000	1	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]CH)(NCH)(H)	C(NC[4]H)(CH3)(O)	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]CH)(NCH)(H){1|C<4>,1|H<1>,2|C<3>}	C(NC[4]H)(CH3)(O)	124.0260	0.000	1	124.4265	0.321	2	124.2333	0.272	3	124.2333	0.272	3	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]CH)(NCH)(H)	C(NC[4]H)(CH3)(O)	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]CH)(NCH)(H){2|C<3>,2|H<1>}	C(NC[4]H)(CH3)(O)	124.8270	0.000	1	124.4265	0.321	2	124.2333	0.272	3	124.2333	0.272	3	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:C-4:O-1:	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]HH)(NCH)(H)	C(NC[4]H)(CH3)(O)	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]HH)(NCH)(H){2|C<3>,2|C<4>}	C(NC[4]H)(CH3)(O)	123.8470	0.000	1	123.8470	0.000	1	124.2333	0.272	3	124.2333	0.272	3	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	4:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	C[4]-4:N-3:O-1:	N(C[4]C[4]2H)(CC[4]O)(H)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(NCH)(H)	C(C[4]C[4]2H)(NC[4]H)(O)	N(C[4]C[4]2H)(CC[4]O)(H)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(NCH)(H){2|H<1>}	C(C[4]C[4]2H)(NC[4]H)(O)	122.3555	0.436	2	122.3555	0.190	2	122.8980	2.127	7	122.8980	2.127	7	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	4:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	C[4]-4:N-3:O-1:	N(C[4]C[4]2H)(CC[4]O)(H)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(NCH)(H)	C(C[4]C[4]N[4]H)(NC[4]H)(O)	N(C[4]C[4]2H)(CC[4]O)(H)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(NCH)(H){2|H<1>}	C(C[4]C[4]N[4]H)(NC[4]H)(O)	122.0477	1.180	3	122.0477	1.391	3	122.8980	2.127	7	122.8980	2.127	7	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:1:	4:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	C[4]-4:N-3:O-1:	N(C[4]C[4]2H)(CC[4]O)(H)	C[4](C[4]C[4]HH)2(NCH)(H)	C(C[4]C[4]N[4]H)(NC[4]H)(O)	N(C[4]C[4]2H)(CC[4]O)(H)	C[4](C[4]C[4]HH)2(NCH)(H){2|H<1>}	C(C[4]C[4]N[4]H)(NC[4]H)(O)	124.7160	0.648	2	124.7160	0.420	2	122.8980	2.127	7	122.8980	2.127	7	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:3:	3:2:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:O-2:O-1:	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	C(NC[4]H)(OC)(O)	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	C(NC[4]H)(OC)(O)	118.9048	2.138	4	118.9048	4.572	4	118.9048	4.572	4	118.9048	4.572	4	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:3:	3:3:1:	C[4]-4:C-3:H-1:	C[4,5]-4:C[4]-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(C[4]C[4,5]C[4]C)(CC[6a]O)(H)	C[4](C[4,5]C[4]C[5]N[5])(C[4]C[6a]C[4]H)(COO)(NCH)	C(C[6a]C[6a]2)(NC[4]H)(O)	N(C[4]C[4,5]C[4]C)(CC[6a]O)(H)	C[4](C[4,5]C[4]C[5]N[5])(C[4]C[6a]C[4]H)(COO)(NCH){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C(C[6a]C[6a]2)(NC[4]H)(O)	122.0950	0.000	1	122.0950	0.000	1	122.0950	0.000	1	122.0950	0.000	1	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:3:	3:4:1:	C[4]-4:C-3:H-1:	C[4,5]-4:C[4]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[4]C[4,5]C[4]C)(CCO)(H)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(COO)(NCH)	C(NC[4]H)(CH3)(O)	N(C[4]C[4,5]C[4]C)(CCO)(H)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(COO)(NCH){1|H<1>,2|C<4>}	C(NC[4]H)(CH3)(O)	122.4180	0.000	1	122.4180	0.000	1	122.4180	0.000	1	120.6174	1.383	7	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:3:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CNO)(NCH)	C(NC[4]H)(CH3)(O)	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CNO)(NCH){2|H<1>}	C(NC[4]H)(CH3)(O)	121.5500	0.000	1	121.5500	0.000	1	120.3173	0.903	6	120.6174	1.383	7	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:3:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(COO)(NCH)	C(NC[4]H)(CH3)(O)	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(COO)(NCH){2|H<1>}	C(NC[4]H)(CH3)(O)	120.0708	0.821	5	120.0708	0.674	5	120.3173	0.903	6	120.6174	1.383	7	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:3:	4:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	C[4]-4:N-3:O-1:	N(C[4]C[4]2C)(CC[4]O)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	C(C[4]C[4]2N)(NC[4]H)(O)	N(C[4]C[4]2C)(CC[4]O)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	C(C[4]C[4]2N)(NC[4]H)(O)	120.5616	1.508	5	120.5616	2.273	5	120.5616	2.273	5	120.6714	2.721	7	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:3:	4:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(C[4]C[4]2C)(CC[5]O)(H)	C[4](C[4]C[4]HH)2(CNO)(NCH)	C(C[5]C[5]N[5]H)(NC[4]H)(O)	N(C[4]C[4]2C)(CC[5]O)(H)	C[4](C[4]C[4]HH)2(CNO)(NCH){2|H<1>}	C(C[5]C[5]N[5]H)(NC[4]H)(O)	120.9460	2.650	2	120.9460	7.024	2	120.9460	7.024	2	120.6714	2.721	7	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP2_SP2_SP3	N	C[4]	C	4:3:1:	4:4:4:3:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-4:N-3:	N-3:C-4:O-1:	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CHHO)(NCH)	C(NC[4]H)(CH3)(O)	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CHHO)(NCH){2|H<1>}	C(NC[4]H)(CH3)(O)	123.3468	2.959	5	123.3468	8.756	5	123.3468	8.756	5	123.3468	8.756	5	121.9632	5.031	58	121.7461	5.388	67
956	478	930	0:SP3_SP2_SP3	N	C[3x4]	C	4:3:3:	4:4:4:3:	3:2:1:	C[3x4]-4:C-3:N-3:	C[4,4]-4:C[4,4]-4:C[4,4]-4:N-3:	N-3:O-2:O-1:	N(C[3x4]C[4,4]3)(COO)(NCH)	C[3x4](C[4,4]C[3x4]HH)3(NCN)	C(NC[3x4]N)(OC)(O)	N(C[3x4]C[4,4]3)(COO)(NCH)	C[3x4](C[4,4]C[3x4]HH)3(NCN){1|C<3>}	C(NC[3x4]N)(OC)(O)	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	119.5843	5.206	3
956	478	930	0:SP3_SP2_SP3	N	C[4]	C	4:3:1:	4:4:3:3:	3:2:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:O-2:O-1:	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	C(NC[4]H)(OC)(O)	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	C(NC[4]H)(OC)(O)	117.8350	0.000	1	117.8350	0.000	1	117.8350	0.000	1	117.8350	0.000	1	120.0000	9.374	2	119.5843	5.206	3
956	478	930	0:SP3_SP2_SP3	N	C[4]	C	4:3:2:	4:3:3:1:	3:3:1:	C[4]-4:C-3:O-2:	C[4]-4:N[4]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[4]C[4]N[4]H)(CC[6a]O)(OC)	C[4](C[4]C[4]HH)(N[4]C[4]H)(NCO)(H)	C(C[6a]C[6a]2)(NC[4]O)(O)	N(C[4]C[4]N[4]H)(CC[6a]O)(OC)	C[4](C[4]C[4]HH)(N[4]C[4]H)(NCO)(H){1|O<1>}	C(C[6a]C[6a]2)(NC[4]O)(O)	122.1650	0.000	1	122.1650	0.000	1	122.1650	0.000	1	122.1650	0.000	1	120.0000	9.374	2	119.5843	5.206	3
956	478	945	0:SP2_SP3_SP3	N	C[4]	P	4:3:3:	4:4:3:1:	3:3:3:	C[4]-4:P-3:P-3:	C[4]-4:C[4]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[4]C[4]2H)(PC[6a]2)2	C[4](C[4]C[4]HH)2(NPP)(H)	P(C[6a]C[6a]2)2(NC[4]P)	N(C[4]C[4]2H)(PC[6a]2)2	C[4](C[4]C[4]HH)2(NPP)(H){2|H<1>}	P(C[6a]C[6a]2)2(NC[4]P)	117.9885	3.914	2	117.9885	15.318	2	117.9885	15.318	2	117.9885	15.318	2	117.9885	15.318	2	117.9885	15.318	2
956	478	951	0:SP2_SP-NON_SP3	N	C[3x4]	H	4:3:1:	4:4:4:3:	3:	C[3x4]-4:C-3:H-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:N-3:	N-3:	N(C[3x4]C[4,4]3)(COO)(H)	C[3x4](C[4,4]C[3x4]HH)3(NCH)	H(NC[3x4]C)	N(C[3x4]C[4,4]3)(COO)(H)	C[3x4](C[4,4]C[3x4]HH)3(NCH){1|C<3>}	H(NC[3x4]C)	117.2000	0.000	1	117.2000	0.000	1	117.2000	0.000	1	117.2000	0.000	1	117.2000	0.000	1	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C-3:H-1:	C[4,5,5]-4:C[4,5,5]-4:N-3:H-1:	N-3:	N(C[4,5]C[4,5,5]2H)(CNO)(H)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(NCH)(H)	H(NC[4,5]C)	N(C[4,5]C[4,5,5]2H)(CNO)(H)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(NCH)(H){1|C<3>,4|H<1>}	H(NC[4,5]C)	120.2440	0.000	1	120.2440	0.000	1	120.5332	0.044	5	120.5332	0.044	5	120.2350	0.569	6	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4,5]	H	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C-3:H-1:	C[4,5,5]-4:C[4,5,5]-4:N-3:H-1:	N-3:	N(C[4,5]C[4,5,5]2H)(COO)(H)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(NCH)(H)	H(NC[4,5]C)	N(C[4,5]C[4,5,5]2H)(COO)(H)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(NCH)(H){1|C<3>,4|H<1>}	H(NC[4,5]C)	120.6055	0.155	4	120.6055	0.024	4	120.5332	0.044	5	120.5332	0.044	5	120.2350	0.569	6	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4,5]	H	4:3:1:	4:4:4:3:	3:	C[4,5]-4:C-3:H-1:	C[4,5]-4:C[4,6]-4:C[5]-4:N-3:	N-3:	N(C[4,5]C[4,5]C[4,6]C[5])(CCO)(H)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]C)(C[5]C[5]HH)(NCH)	H(NC[4,5]C)	N(C[4,5]C[4,5]C[4,6]C[5])(CCO)(H)	C[4,5](C[4,5]C[4,6]C[5]H)(C[4,6]C[4,6]C[6]C)(C[5]C[5]HH)(NCH){3|C<4>,4|H<1>}	H(NC[4,5]C)	118.7440	0.000	1	118.7440	0.000	1	118.7440	0.000	1	118.7440	0.000	1	120.2350	0.569	6	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[4]-4:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(C[4]C[4]2H)(H)	C[4](C[4]C[4]HH)2(NC[6a]H)(H)	H(NC[6a]C[4])	N(C[6a]C[6a]2)(C[4]C[4]2H)(H)	C[4](C[4]C[4]HH)2(NC[6a]H)(H){2|H<1>}	H(NC[6a]C[4])	117.2840	1.171	2	117.2840	1.371	2	117.2840	1.371	2	117.2840	1.371	2	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4,5]-4:C[4]-3:N-3:H-1:	N-3:	N(C[4]C[4,5]C[4]H)(CCO)(H)	C[4](C[4,5]N[4,5]S[5]H)(C[4]N[4,5]O)(NCH)(H)	H(NC[4]C)	N(C[4]C[4,5]C[4]H)(CCO)(H)	C[4](C[4,5]N[4,5]S[5]H)(C[4]N[4,5]O)(NCH)(H){1|O<1>,2|C<4>}	H(NC[4]C)	119.7120	0.000	1	119.7120	0.000	1	119.7120	0.000	1	120.6503	9.312	9	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4,6]-4:C[4]-3:N-3:H-1:	N-3:	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H)	H(NC[4]C)	N(C[4]C[4,6]C[4]H)(CCO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H){1|C<3>,1|C<4>}	H(NC[4]C)	119.6723	1.026	7	119.6723	1.053	7	119.6723	1.053	7	120.6503	9.312	9	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:N-3:H-1:	N-3:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]S[4]HH)(C[4]S[4]O)(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]S[4]HH)(C[4]S[4]O)(NCH)(H)	H(NC[4]C)	128.4350	0.000	1	128.4350	0.000	1	128.4350	0.000	1	120.6503	9.312	9	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:3:4:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-4:N-3:	N-3:	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CC[6a]HH)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CC[6a]HH)(NCH){1|C<4>}	H(NC[4]C)	115.4165	2.601	2	115.4165	6.768	2	116.9160	1.957	9	116.9160	1.957	9	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:3:4:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-4:N-3:	N-3:	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CH3)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CH3)(NCH){1|C<4>}	H(NC[4]C)	117.3840	0.880	2	117.3840	0.774	2	116.9160	1.957	9	116.9160	1.957	9	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:3:4:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-4:N-3:	N-3:	N(C[4]C[4]2C)(CC[5]O)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CCHH)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(CC[5]O)(H)	C[4](C[4]N[4]HH)(C[4]N[4]O)(CCHH)(NCH){1|C<4>}	H(NC[4]C)	118.6220	0.000	1	118.6220	0.000	1	116.9160	1.957	9	116.9160	1.957	9	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:3:4:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-4:N-3:	N-3:	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CCCH)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CCCH)(NCH)	H(NC[4]C)	117.0435	0.183	2	117.0435	0.034	2	116.9160	1.957	9	116.9160	1.957	9	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:3:4:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-4:N-3:	N-3:	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CCHH)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CCHH)(NCH)	H(NC[4]C)	116.9670	0.443	2	116.9670	0.196	2	116.9160	1.957	9	116.9160	1.957	9	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4,5]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4,5]C[4]H)(CC[6a]O)(H)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]CH)(NCH)(H)	H(NC[4]C)	N(C[4]C[4,5]C[4]H)(CC[6a]O)(H)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]CH)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(NC[4]C)	119.8980	0.000	1	119.8980	0.000	1	119.8980	0.000	1	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]CH)(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]CH)(NCH)(H){1|C<4>,1|H<1>,2|C<3>}	H(NC[4]C)	114.6060	0.000	1	115.7305	2.529	2	118.4896	1.979	15	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]CH)(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]CH)(NCH)(H){2|C<3>,2|H<1>}	H(NC[4]C)	116.8550	0.000	1	115.7305	2.529	2	118.4896	1.979	15	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]HH)(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(CCO)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]HH)(NCH)(H){2|C<3>,2|C<4>}	H(NC[4]C)	119.8420	0.000	1	119.8420	0.000	1	118.4896	1.979	15	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(CC[4]O)(H)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(CC[4]O)(H)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(NCH)(H){2|H<1>}	H(NC[4]C)	118.9274	0.470	5	118.9274	0.220	5	118.4896	1.979	15	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(CC[4]O)(H)	C[4](C[4]C[4]HH)2(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(CC[4]O)(H)	C[4](C[4]C[4]HH)2(NCH)(H){2|H<1>}	H(NC[4]C)	117.6640	0.362	2	117.6640	0.131	2	118.4896	1.979	15	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4,4]HH)2(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4,4]HH)2(NCH)(H){2|C<4>}	H(NC[4]C)	119.7350	0.000	1	119.7350	0.000	1	118.4896	1.979	15	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]CF)(C[4]C[4]HH)(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]CF)(C[4]C[4]HH)(NCH)(H){2|H<1>}	H(NC[4]C)	118.9800	0.000	1	118.9800	0.000	1	118.4896	1.979	15	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]CH)(C[4]C[4]HO)(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]CH)(C[4]C[4]HO)(NCH)(H){2|H<1>}	H(NC[4]C)	119.6420	0.000	1	119.6420	0.000	1	118.4896	1.979	15	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]HH)2(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]C[4]HH)2(NCH)(H){1|H<1>,1|N<3>}	H(NC[4]C)	118.0240	0.000	1	118.0240	0.000	1	118.4896	1.979	15	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]O[4]CH)(C[4]O[4]HH)(NCH)(H)	H(NC[4]C)	N(C[4]C[4]2H)(COO)(H)	C[4](C[4]O[4]CH)(C[4]O[4]HH)(NCH)(H)	H(NC[4]C)	119.6950	0.000	1	119.6950	0.000	1	118.4896	1.979	15	118.5776	1.971	16	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:3:	3:	C[4]-4:C-3:H-1:	C[4,5]-4:C[4]-4:C-3:N-3:	N-3:	N(C[4]C[4,5]C[4]C)(CCO)(H)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(COO)(NCH)	H(NC[4]C)	N(C[4]C[4,5]C[4]C)(CCO)(H)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(COO)(NCH){1|H<1>,2|C<4>}	H(NC[4]C)	120.6350	0.000	1	120.6350	0.000	1	119.7915	1.423	2	119.1103	3.913	19	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:3:	3:	C[4]-4:C-3:H-1:	C[4,5]-4:C[4]-4:C-3:N-3:	N-3:	N(C[4]C[4,5]C[4]C)(CC[6a]O)(H)	C[4](C[4,5]C[4]C[5]N[5])(C[4]C[6a]C[4]H)(COO)(NCH)	H(NC[4]C)	N(C[4]C[4,5]C[4]C)(CC[6a]O)(H)	C[4](C[4,5]C[4]C[5]N[5])(C[4]C[6a]C[4]H)(COO)(NCH){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	H(NC[4]C)	118.9480	0.000	1	118.9480	0.000	1	119.7915	1.423	2	119.1103	3.913	19	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CNO)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CNO)(NCH){2|H<1>}	H(NC[4]C)	117.6040	0.000	1	117.6040	0.000	1	119.0301	4.249	17	119.1103	3.913	19	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(COO)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(COO)(NCH){2|H<1>}	H(NC[4]C)	119.0326	2.855	5	119.0326	8.150	5	119.0301	4.249	17	119.1103	3.913	19	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:	N(C[4]C[4]2C)(CC[4]O)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(CC[4]O)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	H(NC[4]C)	118.8940	1.556	5	118.8940	2.421	5	119.0301	4.249	17	119.1103	3.913	19	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:	N(C[4]C[4]2C)(CC[5]O)(H)	C[4](C[4]C[4]HH)2(CNO)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(CC[5]O)(H)	C[4](C[4]C[4]HH)2(CNO)(NCH){2|H<1>}	H(NC[4]C)	117.0475	1.767	2	117.0475	3.123	2	119.0301	4.249	17	119.1103	3.913	19	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	H(NC[4]C)	120.5450	1.065	4	120.5450	1.135	4	119.0301	4.249	17	119.1103	3.913	19	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:4:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-4:N-3:	N-3:	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CHHO)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(CCO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CHHO)(NCH){2|H<1>}	H(NC[4]C)	117.1042	4.458	5	117.1042	19.874	5	117.1042	19.874	5	117.1042	19.874	5	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:4:1:	3:3:4:3:	3:	C[4]-4:S-4:H-1:	C[4]-3:C[4]-3:C-4:N-3:	N-3:	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]C[4]C)2(CF3)(NHS)	H(NC[4]S)	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]C[4]C)2(CF3)(NHS){1|C<3>}	H(NC[4]S)	117.7570	0.047	2	117.7570	0.002	2	117.7570	0.002	2	117.7570	0.002	2	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:4:1:	4:3:3:1:	3:	C[4]-4:S-4:H-1:	C[4,6]-4:C[4]-3:N-3:H-1:	N-3:	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NHS)(H)	H(NC[4]S)	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NHS)(H){1|C<3>,1|C<4>}	H(NC[4]S)	121.0680	0.000	1	121.0680	0.000	1	121.0680	0.000	1	121.0680	0.000	1	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP2_SP-NON_SP3	N	C[4]	H	4:4:1:	4:3:4:3:	3:	C[4]-4:S-4:H-1:	C[4]-4:C[4]-3:C-4:N-3:	N-3:	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CH3)(NHS)	H(NC[4]S)	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CH3)(NHS)	H(NC[4]S)	116.8130	0.000	1	116.8130	0.000	1	116.8130	0.000	1	116.8130	0.000	1	118.6237	5.788	64	118.7398	5.488	71
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:1:1:	4:3:3:1:	3:	C[4]-4:H-1:H-1:	C[4]-4:C[4]-3:N-3:H-1:	N-3:	N(C[4]C[4]2H)(H)2	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(NHH)(H)	H(NC[4]H)	N(C[4]C[4]2H)(H)2	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(NHH)(H){1|C<4>,2|C<3>}	H(NC[4]H)	107.7090	5.003	2	107.7090	25.035	2	107.7090	25.035	2	107.7090	25.035	2	111.4953	26.529	25	111.4953	26.529	25
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:1:1:	4:4:3:1:	3:	C[4]-4:H-1:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(H)2	C[4](C[4]C[4]HH)2(NHH)(H)	H(NC[4]H)	N(C[4]C[4]2H)(H)2	C[4](C[4]C[4]HH)2(NHH)(H){1|H<1>,1|N<3>}	H(NC[4]H)	107.8625	5.066	2	108.8390	14.208	6	108.8390	14.208	6	108.8390	14.208	6	111.4953	26.529	25	111.4953	26.529	25
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:1:1:	4:4:3:1:	3:	C[4]-4:H-1:H-1:	C[4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4]2H)(H)2	C[4](C[4]C[4]HH)2(NHH)(H)	H(NC[4]H)	N(C[4]C[4]2H)(H)2	C[4](C[4]C[4]HH)2(NHH)(H){2|H<1>}	H(NC[4]H)	109.3273	3.764	4	108.8390	14.208	6	108.8390	14.208	6	108.8390	14.208	6	111.4953	26.529	25	111.4953	26.529	25
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:1:1:	4:4:4:3:	3:	C[4]-4:H-1:H-1:	C[4]-4:C[4]-4:C-4:N-3:	N-3:	N(C[4]C[4]2C)(H)2	C[4](C[4]O[4]HH)2(CCHN)(NHH)	H(NC[4]H)	N(C[4]C[4]2C)(H)2	C[4](C[4]O[4]HH)2(CCHN)(NHH)	H(NC[4]H)	112.0195	4.190	2	112.0195	17.553	2	112.0195	17.553	2	112.0195	17.553	2	111.4953	26.529	25	111.4953	26.529	25
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:	N(C[4]C[4]2C)(OH)(H)	C[4](C[4]C[4]HH)2(CC[6a]O)(NHO)	H(NC[4]O)	N(C[4]C[4]2C)(OH)(H)	C[4](C[4]C[4]HH)2(CC[6a]O)(NHO){2|H<1>}	H(NC[4]O)	108.9860	0.000	1	108.9860	0.000	1	108.9860	0.000	1	108.9860	0.000	1	111.4953	26.529	25	111.4953	26.529	25
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:S-3:H-1:	C[4,4]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4,4]C[4]H)(SCO)(H)	C[4](C[4,4]C[4]3)(C[4]C[4]HH)(NHS)(H)	H(NC[4]S)	N(C[4]C[4,4]C[4]H)(SCO)(H)	C[4](C[4,4]C[4]3)(C[4]C[4]HH)(NHS)(H){1|C<4>,6|H<1>}	H(NC[4]S)	112.9780	2.830	4	112.9780	8.009	4	112.9780	8.009	4	112.9780	8.009	4	111.4953	26.529	25	111.4953	26.529	25
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:3:1:	4:4:3:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:N-3:	N-3:	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(COO)(H)	C[4](C[4]S[4]HH)2(CNO)(NCH)	H(NC[4]C)	119.0740	0.000	1	119.0740	0.000	1	119.0740	0.000	1	119.0740	0.000	1	111.4953	26.529	25	111.4953	26.529	25
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:4:1:	3:3:4:3:	3:	C[4]-4:S-4:H-1:	C[4]-3:C[4]-3:C-4:N-3:	N-3:	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]C[4]C)2(CF3)(NHS)	H(NC[4]S)	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]C[4]C)2(CF3)(NHS){1|C<3>}	H(NC[4]S)	117.7207	0.210	3	117.7207	0.044	3	117.7207	0.044	3	117.7207	0.044	3	111.4953	26.529	25	111.4953	26.529	25
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:4:1:	4:3:3:1:	3:	C[4]-4:S-4:H-1:	C[4,6]-4:C[4]-3:N-3:H-1:	N-3:	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NHS)(H)	H(NC[4]S)	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NHS)(H){1|C<3>,1|C<4>}	H(NC[4]S)	120.6310	0.000	1	120.6310	0.000	1	120.6310	0.000	1	120.6310	0.000	1	111.4953	26.529	25	111.4953	26.529	25
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:4:1:	4:4:3:1:	3:	C[4]-4:S-4:H-1:	C[4,6]-4:C[4]-4:N-3:H-1:	N-3:	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]C[6,6a]C[4]C[6])(C[4]C[4]HH)(NHS)(H)	H(NC[4]S)	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]C[6,6a]C[4]C[6])(C[4]C[4]HH)(NHS)(H){1|C<4>,1|F<1>,2|C<3>,3|H<1>}	H(NC[4]S)	114.6650	0.000	1	114.6650	0.000	1	114.6650	0.000	1	114.6650	0.000	1	111.4953	26.529	25	111.4953	26.529	25
956	478	951	0:SP3_SP-NON_SP3	N	C[4]	H	4:4:1:	4:4:4:3:	3:	C[4]-4:C-4:H-1:	C[4]-4:C[4]-4:C-4:N-3:	N-3:	N(C[4]C[4]2C)(CCCH)(H)	C[4](C[4]O[4]HH)2(CHHN)(NCH)	H(NC[4]C)	N(C[4]C[4]2C)(CCCH)(H)	C[4](C[4]O[4]HH)2(CHHN)(NCH)	H(NC[4]C)	106.6153	4.076	4	106.6153	16.611	4	106.6153	16.611	4	106.6153	16.611	4	111.4953	26.529	25	111.4953	26.529	25