956	490	856	0:SP2_SP2_SP3	N	C	N[6]	3:4:3:	3:3:3:1:	3:3:3:	N[6]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	C[6]-3:C[6]-3:N-3:	N(N[6]C[6]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	N[6](C[6]C[6,6a]C)(C[6]C[6]H)(NCC)	N(N[6]C[6]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	N[6](C[6]C[6,6a]C)(C[6]C[6]H)(NCC){1|H<1>,2|C<3>}	117.4670	0.000	1	117.4670	0.000	1	117.4670	0.000	1	117.4670	0.000	1	117.5163	7.752	3	117.5163	7.752	3
956	490	856	0:SP2_SP2_SP3	N	C	N[6]	3:4:3:	3:3:3:1:	3:4:3:	N[6]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(NCC)	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(NCC){1|H<1>,4|C<3>}	114.7570	0.000	1	114.7570	0.000	1	114.7570	0.000	1	114.7570	0.000	1	117.5163	7.752	3	117.5163	7.752	3
956	490	856	0:SP2_SP2_SP3	N	C	N[6]	3:4:3:	3:3:3:1:	4:3:3:	N[6]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	C[6]-4:C[6]-3:N-3:	N(N[6]C[6]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(NCC)	N(N[6]C[6]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(NCC){1|H<1>,2|C<3>}	120.3250	0.000	1	120.3250	0.000	1	120.3250	0.000	1	120.3250	0.000	1	117.5163	7.752	3	117.5163	7.752	3
956	490	856	0:SP2_SP3_SP3	N	C	N[6]	3:4:1:	3:3:1:1:	4:3:3:	N[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5,6]-4:C[6]-3:N-3:	N(N[6]C[5,6]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[6]H)(H)2	N[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]O)(NCH)	N(N[6]C[5,6]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[6]H)(H)2	N[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]O)(NCH){2|C<3>,2|C<4>,2|H<1>}	111.3490	0.018	2	111.3490	0.000	2	111.3490	0.000	2	111.3490	0.000	2	114.3523	27.060	3	114.3523	27.060	3
956	490	856	0:SP2_SP3_SP3	N	C	N[6]	3:4:3:	3:3:1:1:	4:4:3:	N[6]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:C[6]-4:N-3:	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NN[6]C)(H)2	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC)	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NN[6]C)(H)2	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	120.3590	0.000	1	120.3590	0.000	1	120.3590	0.000	1	120.3590	0.000	1	114.3523	27.060	3	114.3523	27.060	3
956	490	856	0:SP3_SP2_SP3	N	C	N[6]	3:4:3:	3:1:1:1:	4:3:3:	N[6]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:N-3:	N(N[6]C[6]2)(CH3)(CNO)	C(NN[6]C)(H)3	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCC)	N(N[6]C[6]2)(CH3)(CNO)	C(NN[6]C)(H)3	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCC){1|C<4>,1|N<3>,3|H<1>}	115.9120	0.000	1	115.9120	0.000	1	115.9120	0.000	1	115.9120	0.000	1	112.9173	6.743	3	112.9173	6.743	3
956	490	856	0:SP3_SP2_SP3	N	C	N[6]	3:4:4:	3:1:1:1:	3:4:3:	N[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6,6a]-3:C[5,6]-4:N-3:	N(N[6]C[6,6a]C[5,6])(CH3)2	C(NN[6]C)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(NCC)	N(N[6]C[6,6a]C[5,6])(CH3)2	C(NN[6]C)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(NCC){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	111.4200	0.187	2	111.4200	0.035	2	111.4200	0.035	2	111.4200	0.035	2	112.9173	6.743	3	112.9173	6.743	3
956	490	856	0:SP3_SP3_SP3	N	C	N[6]	3:3:4:	3:3:1:1:	4:4:3:	N[6]-3:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6]-4:C[6]-4:N-3:	N(N[6]C[6]2)(CC[6a]O)(CCHH)	C(CC[6a]N)(NN[6]C)(H)2	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC)	N(N[6]C[6]2)(CC[6a]O)(CCHH)	C(CC[6a]N)(NN[6]C)(H)2	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	121.0850	0.000	1	121.0850	0.000	1	121.0850	0.000	1	121.0850	0.000	1	121.1910	0.022	2	121.1910	0.022	2
956	490	856	0:SP3_SP3_SP3	N	C	N[6]	3:4:3:	3:3:3:1:	4:4:3:	N[6]-3:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6]-4:C[6]-4:N-3:	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	C(C[6a]C[6a]2)2(NN[6]C)(H)	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(NCC)	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	C(C[6a]C[6a]2)2(NN[6]C)(H)	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	121.2970	0.000	1	121.2970	0.000	1	121.2970	0.000	1	121.2970	0.000	1	121.1910	0.022	2	121.1910	0.022	2
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[5a]H)(CH3)(O)	C(NCO)(H)3	O(NCC)	N(CC[5a]H)(CH3)(O)	C(NCO)(H)3	O(NCC)	116.4930	0.000	1	116.4930	0.000	1	115.0505	4.162	2	115.1560	2.114	3	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]2)(CH3)(O)	C(NCO)(H)3	O(NCC)	N(CC[6a]2)(CH3)(O)	C(NCO)(H)3	O(NCC)	113.6080	0.000	1	113.6080	0.000	1	115.0505	4.162	2	115.1560	2.114	3	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5]C[5,6a]C[5])(CH3)(O)	C(NC[5]O)(H)3	O(NC[5]C)	N(C[5]C[5,6a]C[5])(CH3)(O)	C(NC[5]O)(H)3	O(NC[5]C)	115.3670	0.000	1	115.3670	0.000	1	115.3670	0.000	1	115.1560	2.114	3	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	3:3:1:1:	3:	C-3:C-4:O-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]H)(CCHH)(O)	C(COO)(NCO)(H)2	O(NCC)	N(CC[6a]H)(CCHH)(O)	C(COO)(NCO)(H)2	O(NCC)	114.0760	0.000	1	114.0760	0.000	1	114.0760	0.000	1	114.0760	0.000	1	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:O-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]N[5]2)(CC3)(O)	C(NC[5]O)(CH3)3	O(NC[5]C)	N(C[5]N[5]2)(CC3)(O)	C(NC[5]O)(CH3)3	O(NC[5]C)	120.1805	0.149	2	120.1805	0.022	2	120.1805	0.022	2	117.4971	1.486	41	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:O-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6]C[6]2)(CC3)(O)	C(NC[6]O)(CH3)3	O(NC[6]C)	N(C[6]C[6]2)(CC3)(O)	C(NC[6]O)(CH3)3	O(NC[6]C)	117.4447	1.386	7	117.4447	1.921	7	117.4447	1.921	7	117.4971	1.486	41	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:O-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC3)(O)	C(NC[6a]O)(CH3)3	O(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(O)	C(NC[6a]O)(CH3)3	O(NC[6a]C)	117.2039	1.014	27	117.2039	1.029	27	117.3409	1.055	32	117.4971	1.486	41	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:O-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a]N[6a])(CC3)(O)	C(NC[6a]O)(CH3)3	O(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC3)(O)	C(NC[6a]O)(CH3)3	O(NC[6a]C)	118.0808	0.822	5	118.0808	0.676	5	117.3409	1.055	32	117.4971	1.486	41	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	4:3:3:1:	3:	C-3:C-4:O-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]2)(CCCH)(O)	C(CCHH)(CCH)(NCO)(H)	O(NCC)	N(CC[6a]2)(CCCH)(O)	C(CCHH)(CCH)(NCO)(H)	O(NCC)	113.2420	0.000	1	113.2420	0.000	1	112.7290	0.250	3	112.7290	0.250	3	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	4:3:3:1:	3:	C-3:C-4:O-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]2)(CCCH)(O)	C(CC[6a]HH)(COO)(NCO)(H)	O(NCC)	N(CC[6a]2)(CCCH)(O)	C(CC[6a]HH)(COO)(NCO)(H)	O(NCC)	112.4725	0.325	2	112.4725	0.105	2	112.7290	0.250	3	112.7290	0.250	3	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	4:4:3:1:	3:	C-3:C-4:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]H)(CCCH)(O)	C(CCCH)(CCHH)(NCO)(H)	O(NCC)	N(CC[5]H)(CCCH)(O)	C(CCCH)(CCHH)(NCO)(H)	O(NCC)	117.3930	0.000	1	117.3930	0.000	1	117.3930	0.000	1	117.3930	0.000	1	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	4:4:3:3:	3:	C-3:C-4:O-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6]N)(CC3)(O)	C(CH3)2(CCC)(NCO)	O(NCC)	N(CC[6]N)(CC3)(O)	C(CH3)2(CCC)(NCO)	O(NCC)	121.1610	0.000	1	121.1610	0.000	1	121.1610	0.000	1	121.1610	0.000	1	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	4:4:4:3:	3:	C-3:C-4:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]H)(CC3)(O)	C(CH3)3(NCO)	O(NCC)	N(CC[6a]H)(CC3)(O)	C(CH3)3(NCO)	O(NCC)	113.7651	0.338	12	113.7651	0.114	12	113.7651	0.114	12	113.7428	0.111	13	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	3:4:1:	4:4:4:3:	3:	C-3:C-4:O-1:	C-4:C-4:P-4:N-3:	N-3:	N(CC[6a]H)(CCCP)(O)	C(CH3)2(PO3)(NCO)	O(NCC)	N(CC[6a]H)(CCCP)(O)	C(CH3)2(PO3)(NCO)	O(NCC)	113.4760	0.000	1	113.4760	0.000	1	113.4760	0.000	1	113.7428	0.111	13	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	N-3:Br-1:Br-1:Br-1:	N-3:	N(CBr3)(O)2	C(NOO)(Br)3	O(NCO)	N(CBr3)(O)2	C(NOO)(Br)3	O(NCO)	117.6229	0.826	8	117.6229	0.682	8	117.6229	0.682	8	118.2894	4.065	419	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(O)2	C(NOO)(H)3	O(NCO)	N(CH3)(O)2	C(NOO)(H)3	O(NCO)	118.3024	2.031	411	118.3024	4.124	411	118.3024	4.124	411	118.2894	4.065	419	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]C)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]C)(NOO)(H)2	O(NCO)	118.0215	0.989	2	118.0215	0.979	2	118.0215	0.979	2	117.6205	2.819	22	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(O)2	C(C[5a]N[5a]O[5a])(NOO)(H)2	O(NCO)	N(CC[5a]HH)(O)2	C(C[5a]N[5a]O[5a])(NOO)(H)2	O(NCO)	117.4080	1.097	2	117.4080	1.204	2	117.4080	1.204	2	117.6205	2.819	22	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6]2)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6]2)(NOO)(H)2	O(NCO)	118.0425	0.705	2	118.0425	0.497	2	118.0425	0.497	2	117.6205	2.819	22	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(O)2	C(C[6a]C[6a,6a]C[6a])(NOO)(H)2	O(NCO)	N(CC[6a]HH)(O)2	C(C[6a]C[6a,6a]C[6a])(NOO)(H)2	O(NCO)	118.3075	2.630	2	118.3075	6.915	2	117.9129	2.879	8	117.6205	2.819	22	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(NOO)(H)2	O(NCO)	N(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(NOO)(H)2	O(NCO)	118.2007	1.885	4	118.2007	3.553	4	117.9129	2.879	8	117.6205	2.819	22	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(O)2	C(C[6a]N[6a]2)(NOO)(H)2	O(NCO)	N(CC[6a]HH)(O)2	C(C[6a]N[6a]2)(NOO)(H)2	O(NCO)	116.9425	0.234	2	116.9425	0.055	2	117.9129	2.879	8	117.6205	2.819	22	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5a]-3:N-3:H-1:H-1:	N-3:	N(CN[5a]HH)(O)2	C(N[5a]C[5a]N[5a])(NOO)(H)2	O(NCO)	N(CN[5a]HH)(O)2	C(N[5a]C[5a]N[5a])(NOO)(H)2	O(NCO)	117.2268	2.219	6	117.2268	4.926	6	117.1754	4.761	8	117.6205	2.819	22	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5a]-3:N-3:H-1:H-1:	N-3:	N(CN[5a]HH)(O)2	C(N[5a]N[5a]2)(NOO)(H)2	O(NCO)	N(CN[5a]HH)(O)2	C(N[5a]N[5a]2)(NOO)(H)2	O(NCO)	117.0210	2.939	2	117.0210	8.636	2	117.1754	4.761	8	117.6205	2.819	22	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C-3:N-3:N-3:Br-1:	N-3:	N(CBrCN)(O)2	C(CNN)(NOO)2(Br)	O(NCO)	N(CBrCN)(O)2	C(CNN)(NOO)2(Br)	O(NCO)	116.2740	0.693	4	116.2740	0.481	4	116.2740	0.481	4	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C-3:N-3:N-3:Cl-1:	N-3:	N(CClCN)(O)2	C(CNN)(NOO)2(Cl)	O(NCO)	N(CClCN)(O)2	C(CNN)(NOO)2(Cl)	O(NCO)	116.1965	0.781	24	116.1965	0.610	24	116.1965	0.610	24	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C-3:N-3:N-3:H-1:	N-3:	N(CCHN)(O)2	C(CNN)(NOO)2(H)	O(NCO)	N(CCHN)(O)2	C(CNN)(NOO)2(H)	O(NCO)	116.6655	2.122	8	116.6655	4.503	8	116.6655	4.503	8	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[5]-3:N-3:N-3:F-1:	N-3:	N(CC[5]FN)(O)2	C(C[5]N[5]2)(NOO)2(F)	O(NCO)	N(CC[5]FN)(O)2	C(C[5]N[5]2)(NOO)2(F)	O(NCO)	116.1738	1.116	12	116.1738	1.245	12	116.1738	1.245	12	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[5a]-3:N-3:N-3:Cl-1:	N-3:	N(CC[5a]ClN)(O)2	C(C[5a]N[5a]2)(NOO)2(Cl)	O(NCO)	N(CC[5a]ClN)(O)2	C(C[5a]N[5a]2)(NOO)2(Cl)	O(NCO)	116.0065	0.687	8	116.0065	0.472	8	116.0065	0.472	8	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[5a]-3:N-3:N-3:F-1:	N-3:	N(CC[5a]FN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(F)	O(NCO)	N(CC[5a]FN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(F)	O(NCO)	115.9352	0.484	4	115.9352	0.234	4	115.8752	0.217	16	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[5a]-3:N-3:N-3:F-1:	N-3:	N(CC[5a]FN)(O)2	C(C[5a]N[5a]2)(NOO)2(F)	O(NCO)	N(CC[5a]FN)(O)2	C(C[5a]N[5a]2)(NOO)2(F)	O(NCO)	115.8552	0.480	12	115.8552	0.231	12	115.8752	0.217	16	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[5a]-3:N-3:N-3:H-1:	N-3:	N(CC[5a]HN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(H)	O(NCO)	N(CC[5a]HN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(H)	O(NCO)	116.8844	1.222	20	116.8844	1.493	20	116.8844	1.493	20	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[6]-3:N-3:N-3:Cl-1:	N-3:	N(CC[6]ClN)(O)2	C(C[6]N[6]2)(NOO)2(Cl)	O(NCO)	N(CC[6]ClN)(O)2	C(C[6]N[6]2)(NOO)2(Cl)	O(NCO)	116.3494	0.471	8	116.3494	0.222	8	116.3494	0.222	8	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[6]-3:N-3:N-3:H-1:	N-3:	N(CC[6]HN)(O)2	C(C[6]N[6]2)(NOO)2(H)	O(NCO)	N(CC[6]HN)(O)2	C(C[6]N[6]2)(NOO)2(H)	O(NCO)	116.6129	2.167	8	116.6129	4.696	8	116.6129	4.696	8	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-3:N-3:F-1:	N-3:	N(CC[6a]CF)(O)2	C(C[6a]C[6a]2)(CNO)(NOO)(F)	O(NCO)	N(CC[6a]CF)(O)2	C(C[6a]C[6a]2)(CNO)(NOO)(F)	O(NCO)	117.2793	0.410	4	117.2793	0.168	4	117.2793	0.168	4	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	N-3:N-3:N-3:Cl-1:	N-3:	N(CClNN)(O)2	C(NOO)3(Cl)	O(NCO)	N(CClNN)(O)2	C(NOO)3(Cl)	O(NCO)	115.7750	0.429	6	115.7750	0.184	6	115.7750	0.184	6	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	N[5a]-3:N-3:N-3:H-1:	N-3:	N(CN[5a]HN)(O)2	C(N[5a]C[5a]N[5a])(NOO)2(H)	O(NCO)	N(CN[5a]HN)(O)2	C(N[5a]C[5a]N[5a])(NOO)2(H)	O(NCO)	116.6945	1.512	8	116.6945	2.288	8	116.6945	2.288	8	116.3650	1.331	126	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	C-3:N-3:N-3:N-3:	N-3:	N(CCNN)(O)2	C(CHN)(NOO)3	O(NCO)	N(CCNN)(O)2	C(CHN)(NOO)3	O(NCO)	116.0917	1.356	6	116.0917	1.839	6	115.9785	1.608	12	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	C-3:N-3:N-3:N-3:	N-3:	N(CCNN)(O)2	C(CNN)(NOO)3	O(NCO)	N(CCNN)(O)2	C(CNN)(NOO)3	O(NCO)	115.8653	1.292	6	115.8653	1.669	6	115.9785	1.608	12	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	C[5]-3:C-3:N-3:N-3:	N-3:	N(CC[5]CN)(O)2	C(C[5]N[5]2)(CNN)(NOO)2	O(NCO)	N(CC[5]CN)(O)2	C(C[5]N[5]2)(CNN)(NOO)2	O(NCO)	116.0302	0.784	4	116.0302	0.614	4	116.0302	0.614	4	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	C[5]-3:N-3:N-3:N-3:	N-3:	N(CC[5]NN)(O)2	C(C[5]N[5]2)(NOO)3	O(NCO)	N(CC[5]NN)(O)2	C(C[5]N[5]2)(NOO)3	O(NCO)	116.2013	1.636	42	116.2013	2.676	42	116.2013	2.676	42	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	C[5a]-3:N-3:N-3:N-3:	N-3:	N(CC[5a]NN)(O)2	C(C[5a]C[5a]N[5a])(NOO)3	O(NCO)	N(CC[5a]NN)(O)2	C(C[5a]C[5a]N[5a])(NOO)3	O(NCO)	116.2355	1.202	18	116.2355	1.446	18	115.9796	1.944	65	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	C[5a]-3:N-3:N-3:N-3:	N-3:	N(CC[5a]NN)(O)2	C(C[5a]N[5a]2)(NOO)3	O(NCO)	N(CC[5a]NN)(O)2	C(C[5a]N[5a]2)(NOO)3	O(NCO)	115.9761	1.506	35	115.9761	2.269	35	115.9796	1.944	65	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	C[5a]-3:N-3:N-3:N-3:	N-3:	N(CC[5a]NN)(O)2	C(C[5a]N[5a]O[5a])(NOO)3	O(NCO)	N(CC[5a]NN)(O)2	C(C[5a]N[5a]O[5a])(NOO)3	O(NCO)	115.6058	1.342	12	115.6058	1.802	12	115.9796	1.944	65	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	C[6]-3:N-3:N-3:N-3:	N-3:	N(CC[6]NN)(O)2	C(C[6]N[6]2)(NOO)3	O(NCO)	N(CC[6]NN)(O)2	C(C[6]N[6]2)(NOO)3	O(NCO)	116.4750	3.369	24	116.4750	11.352	24	116.4750	11.352	24	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	C[6a]-3:N-3:N-3:N-3:	N-3:	N(CC[6a]NN)(O)2	C(C[6a]C[6a]N[6a])(NOO)3	O(NCO)	N(CC[6a]NN)(O)2	C(C[6a]C[6a]N[6a])(NOO)3	O(NCO)	116.3835	2.257	6	116.3835	5.093	6	116.3835	5.093	6	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	N[5a]-3:N-3:N-3:N-3:	N-3:	N(CN[5a]NN)(O)2	C(N[5a]C[5a,5a]N[5a])(NOO)3	O(NCO)	N(CN[5a]NN)(O)2	C(N[5a]C[5a,5a]N[5a])(NOO)3	O(NCO)	115.5950	0.808	6	115.5950	0.653	6	115.6842	2.740	66	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	N[5a]-3:N-3:N-3:N-3:	N-3:	N(CN[5a]NN)(O)2	C(N[5a]C[5a]N[5a])(NOO)3	O(NCO)	N(CN[5a]NN)(O)2	C(N[5a]C[5a]N[5a])(NOO)3	O(NCO)	115.6932	1.721	60	115.6932	2.963	60	115.6842	2.740	66	115.9993	3.362	219	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-4:N-3:F-1:	N-3:	N(CC[6a]CF)(O)2	C(C[6a]C[6a]2)(CC[6a]CH)(NOO)(F)	O(NCO)	N(CC[6a]CF)(O)2	C(C[6a]C[6a]2)(CC[6a]CH)(NOO)(F)	O(NCO)	116.8800	2.728	2	116.8800	7.442	2	116.7945	2.897	6	117.0591	3.175	8	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-4:N-3:F-1:	N-3:	N(CC[6a]CF)(O)2	C(C[6a]C[6a]2)(CC[6a]HN)(NOO)(F)	O(NCO)	N(CC[6a]CF)(O)2	C(C[6a]C[6a]2)(CC[6a]HN)(NOO)(F)	O(NCO)	116.7518	1.530	4	116.7518	2.340	4	116.7945	2.897	6	117.0591	3.175	8	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	C[6a]-3:S-4:N-3:H-1:	N-3:	N(CC[6a]HS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	O(NCO)	N(CC[6a]HS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	O(NCO)	117.8530	2.462	2	117.8530	6.062	2	117.8530	6.062	2	117.0591	3.175	8	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:4:3:3:	3:	C-4:O-1:O-1:	C[5a]-3:C-4:N-3:N-3:	N-3:	N(CC[5a]CN)(O)2	C(C[5a]C[5a]2)(CCHH)(NOO)2	O(NCO)	N(CC[5a]CN)(O)2	C(C[5a]C[5a]2)(CCHH)(NOO)2	O(NCO)	117.1635	1.045	4	117.1635	1.092	4	117.1635	1.092	4	116.7190	2.250	8	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:4:3:3:	3:	C-4:O-1:O-1:	N[5a]-3:C-4:N-3:N-3:	N-3:	N(CN[5a]CN)(O)2	C(N[5a]N[5a]2)(CHHO)(NOO)2	O(NCO)	N(CN[5a]CN)(O)2	C(N[5a]N[5a]2)(CHHO)(NOO)2	O(NCO)	116.2745	1.906	4	116.2745	3.632	4	116.2745	3.632	4	116.7190	2.250	8	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:4:4:3:	3:	C-4:O-1:O-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(O)2	C(C[6a]C[6a]2)(CH3)2(NOO)	O(NCO)	N(CC[6a]CC)(O)2	C(C[6a]C[6a]2)(CH3)2(NOO)	O(NCO)	117.9280	0.595	2	117.9280	0.354	2	118.0464	1.512	8	118.0464	1.512	8	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:4:4:3:	3:	C-4:O-1:O-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(O)2	C(C[6a]C[6a]2)(CHHN)2(NOO)	O(NCO)	N(CC[6a]CC)(O)2	C(C[6a]C[6a]2)(CHHN)2(NOO)	O(NCO)	118.3195	1.466	2	118.3195	2.149	2	118.0464	1.512	8	118.0464	1.512	8	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	3:4:4:3:	3:	C-4:O-1:O-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(O)2	C(C[6a]C[6a]N[6a])(CH3)2(NOO)	O(NCO)	N(CC[6a]CC)(O)2	C(C[6a]C[6a]N[6a])(CH3)2(NOO)	O(NCO)	117.9690	1.621	4	117.9690	2.627	4	118.0464	1.512	8	118.0464	1.512	8	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:Br-1:Br-1:	N-3:	N(CBr2C)(O)2	C(CC[6a]HN)(NOO)(Br)2	O(NCO)	N(CBr2C)(O)2	C(CC[6a]HN)(NOO)(Br)2	O(NCO)	116.5404	2.136	8	116.5404	4.561	8	116.5404	4.561	8	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:Cl-1:Cl-1:	N-3:	N(CCl2C)(O)2	C(CC[6a]HN)(NOO)(Cl)2	O(NCO)	N(CCl2C)(O)2	C(CC[6a]HN)(NOO)(Cl)2	O(NCO)	116.8125	2.478	2	116.8125	6.143	2	116.8138	4.606	6	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:Cl-1:Cl-1:	N-3:	N(CCl2C)(O)2	C(CC[6a]HO)(NOO)(Cl)2	O(NCO)	N(CCl2C)(O)2	C(CC[6a]HO)(NOO)(Cl)2	O(NCO)	116.8145	2.373	4	116.8145	5.630	4	116.8138	4.606	6	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CCCH)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CCCH)(NOO)(H)2	O(NCO)	118.2997	1.432	53	118.2997	2.050	53	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CCCN)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CCCN)(NOO)(H)2	O(NCO)	118.1440	0.195	4	118.1440	0.038	4	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CCHN)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CCHN)(NOO)(H)2	O(NCO)	118.0505	0.606	2	118.0505	0.367	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CCHS)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CCHS)(NOO)(H)2	O(NCO)	117.7230	2.213	2	117.7230	4.898	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5]2H)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5]2H)(NOO)(H)2	O(NCO)	118.0782	0.903	10	118.0782	0.816	10	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5]CH)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5]CH)(NOO)(H)2	O(NCO)	118.2916	1.512	14	118.2916	2.288	14	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5]CO)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5]CO)(NOO)(H)2	O(NCO)	118.5625	0.221	2	118.5625	0.049	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5]HN)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5]HN)(NOO)(H)2	O(NCO)	117.2940	3.035	2	117.2940	9.211	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5]N[5]H)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5]N[5]H)(NOO)(H)2	O(NCO)	117.8305	0.747	2	117.8305	0.559	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5a]2C)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5a]2C)(NOO)(H)2	O(NCO)	118.0508	0.712	6	118.0508	0.508	6	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5a]CC)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5a]CC)(NOO)(H)2	O(NCO)	117.8865	0.588	2	117.8865	0.345	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5a]CH)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5a]CH)(NOO)(H)2	O(NCO)	118.0261	1.110	8	118.0261	1.232	8	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5a]C[5]H)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5a]C[5]H)(NOO)(H)2	O(NCO)	118.0332	1.123	8	118.0332	1.262	8	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5a]C[6]H)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5a]C[6]H)(NOO)(H)2	O(NCO)	117.8515	1.173	2	117.8515	1.376	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5a]C[6a]C)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5a]C[6a]C)(NOO)(H)2	O(NCO)	117.8717	1.015	15	117.8717	1.031	15	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5a]C[6a]H)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5a]C[6a]H)(NOO)(H)2	O(NCO)	118.1746	1.660	34	118.1746	2.755	34	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5a]HH)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5a]HH)(NOO)(H)2	O(NCO)	117.9860	1.541	4	117.9860	2.375	4	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[5a]HO)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[5a]HO)(NOO)(H)2	O(NCO)	117.8385	2.306	4	117.8385	5.316	4	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6]CH)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6]CH)(NOO)(H)2	O(NCO)	118.1795	0.905	20	118.1795	0.819	20	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6]HO)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6]HO)(NOO)(H)2	O(NCO)	118.7670	0.318	2	118.7670	0.101	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]2H)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]2H)(NOO)(H)2	O(NCO)	118.2114	0.680	8	118.2114	0.463	8	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]CC)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]CC)(NOO)(H)2	O(NCO)	117.8846	0.588	14	117.8846	0.346	14	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]CH)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]CH)(NOO)(H)2	O(NCO)	118.1745	1.196	98	118.1745	1.430	98	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]CN)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]CN)(NOO)(H)2	O(NCO)	117.7315	0.088	2	117.7315	0.008	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]CO)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]CO)(NOO)(H)2	O(NCO)	118.0715	1.631	2	118.0715	2.661	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]CS)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]CS)(NOO)(H)2	O(NCO)	118.0880	0.236	2	118.0880	0.056	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]C[4]H)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]C[4]H)(NOO)(H)2	O(NCO)	117.9070	0.150	2	117.9070	0.022	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]C[5]H)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]C[5]H)(NOO)(H)2	O(NCO)	118.0306	0.980	108	118.0306	0.961	108	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]C[6]H)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]C[6]H)(NOO)(H)2	O(NCO)	118.0024	1.317	56	118.0024	1.735	56	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]HN)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]HN)(NOO)(H)2	O(NCO)	117.9795	1.018	4	117.9795	1.037	4	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]HO)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]HO)(NOO)(H)2	O(NCO)	117.7415	1.757	4	117.7415	3.085	4	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]HP)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]HP)(NOO)(H)2	O(NCO)	117.8307	1.265	4	117.8307	1.601	4	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]HS)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]HS)(NOO)(H)2	O(NCO)	118.1068	0.321	8	118.1068	0.103	8	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CC[6a]NP)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CC[6a]NP)(NOO)(H)2	O(NCO)	117.9200	1.445	2	117.9200	2.089	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(O)2	C(CH3)(NOO)(H)2	O(NCO)	N(CCHH)(O)2	C(CH3)(NOO)(H)2	O(NCO)	118.3220	0.431	2	118.3220	0.186	2	118.0951	1.376	512	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:N-3:I-1:I-1:	N-3:	N(CCII)(O)2	C(CCHH)(NOO)(I)2	O(NCO)	N(CCII)(O)2	C(CCHH)(NOO)(I)2	O(NCO)	117.6220	5.081	2	117.6220	25.819	2	117.6220	25.819	2	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:F-1:F-1:	N-3:	N(CC[5]FF)(O)2	C(C[5]C[5,6a]C[5]O)(NOO)(F)2	O(NCO)	N(CC[5]FF)(O)2	C(C[5]C[5,6a]C[5]O)(NOO)(F)2	O(NCO)	116.3275	1.313	2	116.3275	1.724	2	116.3275	1.724	2	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[3x5,6]S[5]H)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[3x5,6]S[5]H)(NOO)(H)2	O(NCO)	118.4075	2.996	2	118.4075	8.976	2	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5,5,6]C[5]C)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5,5,6]C[5]C)(NOO)(H)2	O(NCO)	118.0165	1.067	2	118.0165	1.139	2	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]C)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]C)(NOO)(H)2	O(NCO)	117.7905	2.065	2	117.7905	4.266	2	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(NOO)(H)2	O(NCO)	117.9365	1.587	2	117.9365	2.520	2	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]O)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]O)(NOO)(H)2	O(NCO)	121.0170	3.076	2	121.0170	9.461	2	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5,6]O[5]H)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5,6]O[5]H)(NOO)(H)2	O(NCO)	118.0970	2.243	2	118.0970	5.031	2	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(NOO)(H)2	O(NCO)	117.9035	2.085	2	117.9035	4.348	2	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]H)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]H)(NOO)(H)2	O(NCO)	118.2775	1.255	2	118.2775	1.575	2	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]N)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]N)(NOO)(H)2	O(NCO)	117.9105	0.459	4	117.9105	0.211	4	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]O)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]O)(NOO)(H)2	O(NCO)	118.1833	0.582	6	118.1833	0.339	6	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5]2H)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5]2H)(NOO)(H)2	O(NCO)	117.8287	1.628	18	117.8287	2.651	18	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5]2N[5])(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5]2N[5])(NOO)(H)2	O(NCO)	118.1890	0.218	2	118.1890	0.047	2	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5]2O)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5]2O)(NOO)(H)2	O(NCO)	117.7567	1.101	4	117.7567	1.213	4	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[5]N[5]H)(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[5]N[5]H)(NOO)(H)2	O(NCO)	117.9325	2.300	4	117.9325	5.289	4	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(O)2	C(C[5]C[6a]C[5]N[5])(NOO)(H)2	O(NCO)	N(CC[5]HH)(O)2	C(C[5]C[6a]C[5]N[5])(NOO)(H)2	O(NCO)	117.9875	0.050	2	117.9875	0.003	2	118.0654	2.253	56	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[5,5,6,6]O[6]H)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[5,5,6,6]O[6]H)(NOO)(H)2	O(NCO)	118.2480	0.404	4	118.2480	0.163	4	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[5,6]2H)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[5,6]2H)(NOO)(H)2	O(NCO)	117.9705	1.008	2	117.9705	1.015	2	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(NOO)(H)2	O(NCO)	117.7455	0.916	4	117.7455	0.839	4	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[5a,6]C[6]H)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[5a,6]C[6]H)(NOO)(H)2	O(NCO)	117.9252	0.988	6	117.9252	0.975	6	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6,6]C[6]H)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6,6]C[6]H)(NOO)(H)2	O(NCO)	118.4065	0.782	6	118.4065	0.612	6	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[5,6]H)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[5,6]H)(NOO)(H)2	O(NCO)	117.8483	1.169	6	117.8483	1.367	6	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6,6]H)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6,6]H)(NOO)(H)2	O(NCO)	117.9603	1.464	8	117.9603	2.143	8	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]C)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]C)(NOO)(H)2	O(NCO)	117.9765	2.139	2	117.9765	4.575	2	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	O(NCO)	118.1971	1.002	42	118.1971	1.004	42	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6,6a]O[6]H)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]O[6]H)(NOO)(H)2	O(NCO)	117.5270	0.321	2	117.5270	0.103	2	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6]2C)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6]2C)(NOO)(H)2	O(NCO)	118.5302	1.292	4	118.5302	1.669	4	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6]2H)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6]2H)(NOO)(H)2	O(NCO)	118.8519	2.085	14	118.8519	4.348	14	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6]2O)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6]2O)(NOO)(H)2	O(NCO)	118.1940	0.720	2	118.1940	0.518	2	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(O)2	C(C[6]C[6a]C[6]2)(NOO)(H)2	O(NCO)	N(CC[6]HH)(O)2	C(C[6]C[6a]C[6]2)(NOO)(H)2	O(NCO)	118.0160	0.205	2	118.0160	0.042	2	118.2157	1.476	104	118.0752	1.595	690	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:F-1:	N-3:	N(CCCF)(O)2	C(CC[6a]CH)(COO)(NOO)(F)	O(NCO)	N(CCCF)(O)2	C(CC[6a]CH)(COO)(NOO)(F)	O(NCO)	116.3260	3.058	2	116.3260	9.348	2	116.3260	9.348	2	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[5]HO)(COO)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[5]HO)(COO)(NOO)(H)	O(NCO)	118.5295	3.344	2	118.5295	11.182	2	118.1453	2.725	6	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	O(NCO)	118.1790	1.260	2	118.1790	1.588	2	118.1453	2.725	6	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]HN)(COO)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]HN)(COO)(NOO)(H)	O(NCO)	117.7275	0.457	2	117.7275	0.209	2	118.1453	2.725	6	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:N-3:N-3:F-1:	N-3:	N(CCFN)(O)2	C(CHHN)(NOO)2(F)	O(NCO)	N(CCFN)(O)2	C(CHHN)(NOO)2(F)	O(NCO)	116.4678	1.034	12	116.4678	1.068	12	116.2903	1.365	56	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:N-3:N-3:F-1:	N-3:	N(CCFN)(O)2	C(CHHO)(NOO)2(F)	O(NCO)	N(CCFN)(O)2	C(CHHO)(NOO)2(F)	O(NCO)	116.1857	1.134	24	116.1857	1.286	24	116.2903	1.365	56	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:N-3:N-3:F-1:	N-3:	N(CCFN)(O)2	C(CN[5a]HH)(NOO)2(F)	O(NCO)	N(CCFN)(O)2	C(CN[5a]HH)(NOO)2(F)	O(NCO)	116.3093	1.320	20	116.3093	1.742	20	116.2903	1.365	56	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:N-3:N-3:H-1:	N-3:	N(CCHN)(O)2	C(CHHN)(NOO)2(H)	O(NCO)	N(CCHN)(O)2	C(CHHN)(NOO)2(H)	O(NCO)	117.1637	0.684	4	117.1637	0.468	4	117.1637	0.468	4	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C[5]-4:C-3:N-3:H-1:	N-3:	N(CC[5]CH)(O)2	C(C[5]C[5]2H)(COO)(NOO)(H)	O(NCO)	N(CC[5]CH)(O)2	C(C[5]C[5]2H)(COO)(NOO)(H)	O(NCO)	117.6997	1.708	4	117.6997	2.917	4	117.6997	2.917	4	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(O)2	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(NOO)(H)	O(NCO)	N(CC[6a]C[5]H)(O)2	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(NOO)(H)	O(NCO)	117.7770	2.298	2	117.7770	5.281	2	117.7770	5.281	2	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C[5]-4:N-3:N-3:F-1:	N-3:	N(CC[5]FN)(O)2	C(C[5]C[5]O[5]H)(NOO)2(F)	O(NCO)	N(CC[5]FN)(O)2	C(C[5]C[5]O[5]H)(NOO)2(F)	O(NCO)	116.0769	1.013	8	116.0769	1.027	8	116.0769	1.027	8	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C[6]-4:C[6]-3:N-3:H-1:	N-3:	N(CC[6]2H)(O)2	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(NOO)(H)	O(NCO)	N(CC[6]2H)(O)2	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(NOO)(H)	O(NCO)	117.8555	0.104	2	117.8555	0.011	2	117.8555	0.011	2	116.5847	1.864	84	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:3:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:N-3:	N-3:	N(CCCN)(O)2	C(CH3)(COO)(NCN)(NOO)	O(NCO)	N(CCCN)(O)2	C(CH3)(COO)(NCN)(NOO)	O(NCO)	117.4010	0.298	2	117.4010	0.089	2	117.4010	0.089	2	116.3390	2.657	294	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:3:	3:	C-4:O-1:O-1:	C-4:N-3:N-3:N-3:	N-3:	N(CCNN)(O)2	C(CCHH)(NOO)3	O(NCO)	N(CCNN)(O)2	C(CCHH)(NOO)3	O(NCO)	116.4234	1.617	72	116.4234	2.615	72	116.3248	2.703	286	116.3390	2.657	294	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:3:	3:	C-4:O-1:O-1:	C-4:N-3:N-3:N-3:	N-3:	N(CCNN)(O)2	C(CHHN)(NOO)3	O(NCO)	N(CCNN)(O)2	C(CHHN)(NOO)3	O(NCO)	116.3531	1.684	131	116.3531	2.836	131	116.3248	2.703	286	116.3390	2.657	294	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:3:	3:	C-4:O-1:O-1:	C-4:N-3:N-3:N-3:	N-3:	N(CCNN)(O)2	C(CHHO)(NOO)3	O(NCO)	N(CCNN)(O)2	C(CHHO)(NOO)3	O(NCO)	116.1759	1.622	77	116.1759	2.632	77	116.3248	2.703	286	116.3390	2.657	294	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:3:	3:	C-4:O-1:O-1:	C-4:N-3:N-3:N-3:	N-3:	N(CCNN)(O)2	C(CN[5a]HH)(NOO)3	O(NCO)	N(CCNN)(O)2	C(CN[5a]HH)(NOO)3	O(NCO)	116.4355	1.636	6	116.4355	2.676	6	116.3248	2.703	286	116.3390	2.657	294	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:3:3:3:	3:	C-4:O-1:O-1:	C[6]-4:N-3:N-3:N-3:	N-3:	N(CC[6]NN)(O)2	C(C[6]C[6,6a]2H)(NOO)3	O(NCO)	N(CC[6]NN)(O)2	C(C[6]C[6,6a]2H)(NOO)3	O(NCO)	116.6597	1.018	6	116.6597	1.036	6	116.6597	1.036	6	116.3390	2.657	294	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:Cl-1:	N-3:	N(CClCC)(O)2	C(CC[6a]HN)(CH3)(NOO)(Cl)	O(NCO)	N(CClCC)(O)2	C(CC[6a]HN)(CH3)(NOO)(Cl)	O(NCO)	118.1205	0.521	4	118.1205	0.272	4	117.9332	2.890	6	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:Cl-1:	N-3:	N(CClCC)(O)2	C(CC[6a]N[5]H)(CH3)(NOO)(Cl)	O(NCO)	N(CClCC)(O)2	C(CC[6a]N[5]H)(CH3)(NOO)(Cl)	O(NCO)	117.5585	3.635	2	117.5585	13.215	2	117.9332	2.890	6	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CCCH)(CCHH)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CCCH)(CCHH)(NOO)(H)	O(NCO)	118.2308	0.565	6	118.2308	0.319	6	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CCCH)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CCCH)(CH3)(NOO)(H)	O(NCO)	117.1800	1.681	2	117.1800	2.827	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CCCH)2(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CCCH)2(NOO)(H)	O(NCO)	118.1375	1.114	2	118.1375	1.240	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CCHH)(CCHN)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CCHH)(CCHN)(NOO)(H)	O(NCO)	118.3780	1.672	2	118.3780	2.794	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CCHO)(CHOO)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CCHO)(CHOO)(NOO)(H)	O(NCO)	117.6495	1.316	2	117.6495	1.732	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CCOP)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CCOP)(CH3)(NOO)(H)	O(NCO)	117.5290	0.781	2	117.5290	0.609	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[5]CH)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[5]CH)(CH3)(NOO)(H)	O(NCO)	118.0035	0.336	2	118.0035	0.113	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[5]HN)(CCHH)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[5]HN)(CCHH)(NOO)(H)	O(NCO)	117.8732	1.430	4	117.8732	2.046	4	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[5]HO)(CCHH)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[5]HO)(CCHH)(NOO)(H)	O(NCO)	118.0115	1.916	2	118.0115	3.669	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[5a]CH)(CCHH)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[5a]CH)(CCHH)(NOO)(H)	O(NCO)	118.0095	0.736	2	118.0095	0.542	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[5a]CH)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[5a]CH)(CH3)(NOO)(H)	O(NCO)	118.3645	0.561	2	118.3645	0.314	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[5a]C[6a]H)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[5a]C[6a]H)(CH3)(NOO)(H)	O(NCO)	117.1345	0.412	2	117.1345	0.170	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[5a]HH)(CC3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[5a]HH)(CC3)(NOO)(H)	O(NCO)	118.1055	1.067	2	118.1055	1.139	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[5a]HH)(CC[6a]HN)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[5a]HH)(CC[6a]HN)(NOO)(H)	O(NCO)	117.9510	0.000	1	117.9510	0.000	1	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6]HH)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6]HH)(CH3)(NOO)(H)	O(NCO)	118.1125	2.297	4	118.1125	5.277	4	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]CH)(CC[6a]HN)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]CH)(CC[6a]HN)(NOO)(H)	O(NCO)	118.0692	0.328	4	118.0692	0.108	4	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]CH)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]CH)(CH3)(NOO)(H)	O(NCO)	117.9013	1.091	10	117.9013	1.190	10	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]CO)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]CO)(CH3)(NOO)(H)	O(NCO)	117.8425	0.893	2	117.8425	0.798	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]C[5]H)(CCHH)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]C[5]H)(CCHH)(NOO)(H)	O(NCO)	117.8630	0.267	6	117.8630	0.071	6	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]C[5]H)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]C[5]H)(CH3)(NOO)(H)	O(NCO)	118.1920	1.030	2	118.1920	1.060	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]C[6]H)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]C[6]H)(CH3)(NOO)(H)	O(NCO)	118.2175	1.126	8	118.2175	1.267	8	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]C[6]H)(CHHO)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]C[6]H)(CHHO)(NOO)(H)	O(NCO)	117.7910	1.021	4	117.7910	1.043	4	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]HH)(CCCN)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]HH)(CCCN)(NOO)(H)	O(NCO)	117.7305	0.876	2	117.7305	0.768	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]HH)(CC[6a]HN)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]HH)(CC[6a]HN)(NOO)(H)	O(NCO)	117.3695	0.155	2	117.3695	0.024	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]HH)(CHHN)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]HH)(CHHN)(NOO)(H)	O(NCO)	117.8970	1.959	2	117.8970	3.836	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]HN)(CC[6]HH)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]HN)(CC[6]HH)(NOO)(H)	O(NCO)	117.8745	0.416	2	117.8745	0.173	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]HN)(CC[6a]HS)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]HN)(CC[6a]HS)(NOO)(H)	O(NCO)	117.6920	0.659	6	117.6920	0.434	6	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]HN)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]HN)(CH3)(NOO)(H)	O(NCO)	117.9975	1.534	4	117.9975	2.354	4	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]HO)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]HO)(CH3)(NOO)(H)	O(NCO)	118.2585	0.223	4	118.2585	0.050	4	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CC[6a]HS)(CH3)(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CC[6a]HS)(CH3)(NOO)(H)	O(NCO)	117.9240	0.218	2	117.9240	0.047	2	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(O)2	C(CHHO)2(NOO)(H)	O(NCO)	N(CCCH)(O)2	C(CHHO)2(NOO)(H)	O(NCO)	118.0577	0.203	4	118.0577	0.041	4	117.9478	0.854	101	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[3]-4:C-4:N-3:H-1:	N-3:	N(CC[3]CH)(O)2	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	O(NCO)	N(CC[3]CH)(O)2	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	O(NCO)	118.2585	1.237	4	118.2585	1.530	4	118.2585	1.530	4	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(O)2	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	O(NCO)	N(CC[5]CH)(O)2	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	O(NCO)	118.3925	0.500	2	118.3925	0.250	2	118.1485	0.989	8	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(O)2	C(C[5]C[5,6a]C[5]C)(CCHH)(NOO)(H)	O(NCO)	N(CC[5]CH)(O)2	C(C[5]C[5,6a]C[5]C)(CCHH)(NOO)(H)	O(NCO)	118.3605	2.382	2	118.3605	5.675	2	118.1485	0.989	8	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(O)2	C(C[5]C[5,6a]C[5]N)(CH3)(NOO)(H)	O(NCO)	N(CC[5]CH)(O)2	C(C[5]C[5,6a]C[5]N)(CH3)(NOO)(H)	O(NCO)	117.5600	0.127	2	117.5600	0.016	2	118.1485	0.989	8	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(O)2	C(C[5]C[5]2H)(CCHH)(NOO)(H)	O(NCO)	N(CC[5]CH)(O)2	C(C[5]C[5]2H)(CCHH)(NOO)(H)	O(NCO)	118.2810	0.206	2	118.2810	0.043	2	118.1485	0.989	8	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[5]-4:S-4:N-3:F-1:	N-3:	N(CC[5]FS)(O)2	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	O(NCO)	N(CC[5]FS)(O)2	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	O(NCO)	116.2870	2.530	2	116.2870	6.401	2	116.2870	6.401	2	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(O)2	C(C[6]C[5,6]O[6]H)(CH3)(NOO)(H)	O(NCO)	N(CC[6]CH)(O)2	C(C[6]C[5,6]O[6]H)(CH3)(NOO)(H)	O(NCO)	118.5920	0.083	2	118.5920	0.007	2	118.3891	0.641	7	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(O)2	C(C[6]C[6,6a]C[6]C)(CH3)(NOO)(H)	O(NCO)	N(CC[6]CH)(O)2	C(C[6]C[6,6a]C[6]C)(CH3)(NOO)(H)	O(NCO)	118.3710	1.102	4	118.3710	1.215	4	118.3891	0.641	7	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(O)2	C(C[6]C[6]2H)(CCHH)(NOO)(H)	O(NCO)	N(CC[6]CH)(O)2	C(C[6]C[6]2H)(CCHH)(NOO)(H)	O(NCO)	118.0560	0.000	1	118.0560	0.000	1	118.3891	0.641	7	117.9675	1.017	128	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:2:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:N-2:	N-3:	N(CCCN)(O)2	C(CH3)2(NOO)(NN)	O(NCO)	N(CCCN)(O)2	C(CH3)2(NOO)(NN)	O(NCO)	117.6890	0.173	2	117.6890	0.030	2	117.6890	0.030	2	117.6890	0.030	2	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(O)2	C(CCCH)(CH3)(COO)(NOO)	O(NCO)	N(CC3)(O)2	C(CCCH)(CH3)(COO)(NOO)	O(NCO)	117.7515	2.565	2	117.7515	6.578	2	117.8966	2.000	12	117.4168	1.594	38	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(O)2	C(CC[6a]CH)(CCHH)(COO)(NOO)	O(NCO)	N(CC3)(O)2	C(CC[6a]CH)(CCHH)(COO)(NOO)	O(NCO)	117.9000	0.899	2	117.9000	0.809	2	117.8966	2.000	12	117.4168	1.594	38	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(O)2	C(CC[6a]HH)2(COO)(NOO)	O(NCO)	N(CC3)(O)2	C(CC[6a]HH)2(COO)(NOO)	O(NCO)	117.8530	2.295	2	117.8530	5.268	2	117.8966	2.000	12	117.4168	1.594	38	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(O)2	C(CC[6a]HN)(CH3)(COO)(NOO)	O(NCO)	N(CC3)(O)2	C(CC[6a]HN)(CH3)(COO)(NOO)	O(NCO)	118.0230	1.739	4	118.0230	3.025	4	117.8966	2.000	12	117.4168	1.594	38	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(O)2	C(CH3)2(CNO)(NOO)	O(NCO)	N(CC3)(O)2	C(CH3)2(CNO)(NOO)	O(NCO)	117.8290	0.383	2	117.8290	0.147	2	117.8966	2.000	12	117.4168	1.594	38	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:N-3:	N-3:	N(CCCN)(O)2	C(CHHN)2(NOO)2	O(NCO)	N(CCCN)(O)2	C(CHHN)2(NOO)2	O(NCO)	117.2652	1.078	8	117.2652	1.162	8	117.1467	1.240	24	117.4168	1.594	38	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:N-3:	N-3:	N(CCCN)(O)2	C(CHHO)(CH3)(NOO)2	O(NCO)	N(CCCN)(O)2	C(CHHO)(CH3)(NOO)2	O(NCO)	117.1261	1.281	8	117.1261	1.641	8	117.1467	1.240	24	117.4168	1.594	38	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:N-3:N-3:	N-3:	N(CCCN)(O)2	C(CHHO)2(NOO)2	O(NCO)	N(CCCN)(O)2	C(CHHO)2(NOO)2	O(NCO)	117.0489	1.116	8	117.0489	1.245	8	117.1467	1.240	24	117.4168	1.594	38	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C[5]-4:C-4:C-3:N-3:	N-3:	N(CC[5]CC)(O)2	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	O(NCO)	N(CC[5]CC)(O)2	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	O(NCO)	117.7795	1.914	2	117.7795	3.664	2	117.7795	3.664	2	117.4168	1.594	38	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(O)2	C(CCHH)(CHHN)2(NOO)	O(NCO)	N(CC3)(O)2	C(CCHH)(CHHN)2(NOO)	O(NCO)	118.4790	1.054	2	118.4790	1.110	2	118.1579	1.138	34	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(O)2	C(CCHN)(CH3)2(NOO)	O(NCO)	N(CC3)(O)2	C(CCHN)(CH3)2(NOO)	O(NCO)	118.6010	2.927	2	118.6010	8.570	2	118.1579	1.138	34	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(O)2	C(CC[5]CH)(CH3)2(NOO)	O(NCO)	N(CC3)(O)2	C(CC[5]CH)(CH3)2(NOO)	O(NCO)	117.9160	1.237	2	117.9160	1.531	2	118.1579	1.138	34	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(O)2	C(CC[5a]HH)(CH3)2(NOO)	O(NCO)	N(CC3)(O)2	C(CC[5a]HH)(CH3)2(NOO)	O(NCO)	118.6965	0.924	2	118.6965	0.854	2	118.1579	1.138	34	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(O)2	C(CC[6]HH)(CH3)2(NOO)	O(NCO)	N(CC3)(O)2	C(CC[6]HH)(CH3)2(NOO)	O(NCO)	118.4500	0.561	2	118.4500	0.315	2	118.1579	1.138	34	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(O)2	C(CC[6a]C[5]H)(CH3)2(NOO)	O(NCO)	N(CC3)(O)2	C(CC[6a]C[5]H)(CH3)2(NOO)	O(NCO)	118.1757	0.599	8	118.1757	0.359	8	118.1579	1.138	34	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(O)2	C(CHHN)2(CH3)(NOO)	O(NCO)	N(CC3)(O)2	C(CHHN)2(CH3)(NOO)	O(NCO)	117.8371	1.497	8	117.8371	2.240	8	118.1579	1.138	34	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(O)2	C(CHHN)3(NOO)	O(NCO)	N(CC3)(O)2	C(CHHN)3(NOO)	O(NCO)	117.7690	0.940	4	117.7690	0.884	4	118.1579	1.138	34	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(O)2	C(CHHO)(CH3)2(NOO)	O(NCO)	N(CC3)(O)2	C(CHHO)(CH3)2(NOO)	O(NCO)	118.4765	0.582	4	118.4765	0.339	4	118.1579	1.138	34	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:P-4:N-3:	N-3:	N(CCCP)(O)2	C(CCCH)(CH3)(PO3)(NOO)	O(NCO)	N(CCCP)(O)2	C(CCCH)(CH3)(PO3)(NOO)	O(NCO)	117.8150	0.547	2	117.8150	0.300	2	118.1467	0.320	6	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:P-4:N-3:	N-3:	N(CCCP)(O)2	C(CCHH)(CH3)(PO3)(NOO)	O(NCO)	N(CCCP)(O)2	C(CCHH)(CH3)(PO3)(NOO)	O(NCO)	118.3880	0.973	2	118.3880	0.947	2	118.1467	0.320	6	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:P-4:N-3:	N-3:	N(CCCP)(O)2	C(CCHH)2(PO3)(NOO)	O(NCO)	N(CCCP)(O)2	C(CCHH)2(PO3)(NOO)	O(NCO)	118.2370	0.042	2	118.2370	0.002	2	118.1467	0.320	6	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	S-4:C-4:C-4:N-3:	N-3:	N(CCCS)(O)2	C(SC[6a]OO)(CCHH)(CH3)(NOO)	O(NCO)	N(CCCS)(O)2	C(SC[6a]OO)(CCHH)(CH3)(NOO)	O(NCO)	118.0210	1.792	2	118.0210	3.211	2	117.8810	1.311	4	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	S-4:C-4:C-4:N-3:	N-3:	N(CCCS)(O)2	C(SC[6a]OO)(CCHH)2(NOO)	O(NCO)	N(CCCS)(O)2	C(SC[6a]OO)(CCHH)2(NOO)	O(NCO)	117.7410	0.803	2	117.7410	0.645	2	117.8810	1.311	4	118.1312	1.008	44	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(NN)(O)	C(NNO)(H)3	O(NCN)	N(CH3)(NN)(O)	C(NNO)(H)3	O(NCN)	118.7070	0.000	1	118.7070	0.000	1	118.7070	0.000	1	120.5225	2.450	4	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(ONi)(O)	C(NOO)(H)3	O(NCO)	N(CH3)(ONi)(O)	C(NOO)(H)3	O(NCO)	121.1277	1.216	3	121.1277	1.478	3	121.1277	1.478	3	120.5225	2.450	4	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:2:1:	4:4:4:3:	3:	C-4:N-2:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(NC)(O)	C(CH3)3(NNO)	O(NCN)	N(CC3)(NC)(O)	C(CH3)3(NNO)	O(NCN)	118.5470	0.000	1	118.5470	0.000	1	118.5470	0.000	1	118.5470	0.000	1	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CCC)(O)	C(NCO)(H)3	O(NCC)	N(CH3)(CCC)(O)	C(NCO)(H)3	O(NCC)	113.6560	0.000	1	113.6560	0.000	1	113.6560	0.000	1	113.6560	0.000	1	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	3:2:1:1:	3:	C-4:C-3:O-1:	N-3:S-2:H-1:H-1:	N-3:	N(CHHS)(CHS)(O)	C(NCO)(SC)(H)2	O(NCC)	N(CHHS)(CHS)(O)	C(NCO)(SC)(H)2	O(NCC)	104.3830	0.000	1	104.3830	0.000	1	104.3830	0.000	1	104.3830	0.000	1	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)	N(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)	116.4590	0.000	1	116.4590	0.000	1	115.5530	1.039	4	115.5530	1.039	4	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5]H)(O)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)	N(CC[6a]HH)(CC[5]H)(O)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)	115.9570	0.000	1	115.9570	0.000	1	115.5530	1.039	4	115.5530	1.039	4	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6a]2)(O)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)	N(CC[6a]HH)(CC[6a]2)(O)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)	115.6960	0.000	1	115.6960	0.000	1	115.5530	1.039	4	115.5530	1.039	4	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)	N(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)	114.1000	0.000	1	114.1000	0.000	1	115.5530	1.039	4	115.5530	1.039	4	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	3:4:3:1:	3:	C-4:C-3:O-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCC)(O)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	O(NCC)	N(CC[6a]CH)(CCC)(O)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	O(NCC)	116.9288	0.522	4	116.9288	0.273	4	116.5074	0.425	7	116.5074	0.425	7	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	3:4:3:1:	3:	C-4:C-3:O-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	O(NCC)	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	O(NCC)	116.1450	0.000	1	116.1450	0.000	1	116.5074	0.425	7	116.5074	0.425	7	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	3:4:3:1:	3:	C-4:C-3:O-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CHHO)(NCO)(H)	O(NCC)	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CHHO)(NCO)(H)	O(NCC)	115.8460	0.126	2	115.8460	0.016	2	116.5074	0.425	7	116.5074	0.425	7	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(O)	C(CC[6]HH)(NCO)(H)2	O(NCC)	N(CCHH)(CCC)(O)	C(CC[6]HH)(NCO)(H)2	O(NCC)	112.8600	0.000	1	112.8600	0.000	1	115.3402	2.929	4	115.3402	2.929	4	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCH)(O)	C(CC[6a]2H)(NCO)(H)2	O(NCC)	N(CCHH)(CCH)(O)	C(CC[6a]2H)(NCO)(H)2	O(NCC)	116.1360	0.761	2	116.1360	0.579	2	115.3402	2.929	4	115.3402	2.929	4	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCH)(O)	C(CH3)(NCO)(H)2	O(NCC)	N(CCHH)(CCH)(O)	C(CH3)(NCO)(H)2	O(NCC)	116.2290	0.000	1	116.2290	0.000	1	115.3402	2.929	4	115.3402	2.929	4	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	4:4:3:1:	3:	C-4:C-3:O-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCC)(O)	C(CCCH)(CHHO)(NCO)(H)	O(NCC)	N(CCCH)(CCC)(O)	C(CCCH)(CHHO)(NCO)(H)	O(NCC)	114.4900	0.000	1	114.4900	0.000	1	114.4900	0.000	1	114.4900	0.000	1	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:3:1:	4:4:4:3:	3:	C-4:C-3:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCH)(O)	C(CH3)3(NCO)	O(NCC)	N(CC3)(CCH)(O)	C(CH3)3(NCO)	O(NCC)	114.3347	0.050	6	114.3347	0.003	6	114.3347	0.003	6	114.3347	0.003	6	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:P-4:N-3:H-1:	N-3:	N(CCHP)(CC3)(O)	C(CC3)(PO3)(NCO)(H)	O(NCC)	N(CCHP)(CC3)(O)	C(CC3)(PO3)(NCO)(H)	O(NCC)	116.0160	0.000	1	116.0160	0.000	1	116.0160	0.000	1	116.0160	0.000	1	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP2_SP2_SP3	N	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:N-3:	N-3:	N(CCHP)(CC3)(O)	C(CH3)3(NCO)	O(NCC)	N(CCHP)(CC3)(O)	C(CH3)3(NCO)	O(NCC)	116.5590	0.000	1	116.5590	0.000	1	116.5590	0.000	1	116.5590	0.000	1	117.4075	3.361	2184	117.4075	3.361	2184
956	490	863	0:SP3_SP2_SP3	N	C	O	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:O-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC3)(O)	C(NC[6a]O)(CH3)3	O(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC3)(O)	C(NC[6a]O)(CH3)3	O(NC[6a]C)	116.8140	0.000	1	116.8140	0.000	1	116.5147	1.308	3	116.5147	1.308	3	118.7503	4.334	9	118.7503	4.334	9
956	490	863	0:SP3_SP2_SP3	N	C	O	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:O-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC3)(O)	C(NC[6a]O)(CH3)3	O(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(O)	C(NC[6a]O)(CH3)3	O(NC[6a]C)	116.3650	1.575	2	116.3650	2.482	2	116.5147	1.308	3	116.5147	1.308	3	118.7503	4.334	9	118.7503	4.334	9
956	490	863	0:SP3_SP2_SP3	N	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(O)2	C(NOO)(H)3	O(NCO)	N(CH3)(O)2	C(NOO)(H)3	O(NCO)	119.8682	1.383	6	119.8682	1.913	6	119.8682	1.913	6	119.8682	1.913	6	118.7503	4.334	9	118.7503	4.334	9
956	490	871	0:SP3_SP3_SP3	N	C	O	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:O-3:	C-4:N-3:H-1:H-1:	In-4:In-4:N-3:	N(CCHH)2(OIn2)	C(CC[6]HH)(NCO)(H)2	O(InN[6]CC)(InC3)(NCC)	N(CCHH)2(OIn2)	C(CC[6]HH)(NCO)(H)2	O(InN[6]CC)(InC3)(NCC)	107.4720	0.000	1	107.4720	0.000	1	107.8355	0.264	2	107.8355	0.264	2	107.8355	0.264	2	107.8355	0.264	2
956	490	871	0:SP3_SP3_SP3	N	C	O	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:O-3:	C-4:N-3:H-1:H-1:	In-4:In-4:N-3:	N(CCHH)2(OIn2)	C(CC[6a]HH)(NCO)(H)2	O(InN[6]CC)(InC3)(NCC)	N(CCHH)2(OIn2)	C(CC[6a]HH)(NCO)(H)2	O(InN[6]CC)(InC3)(NCC)	108.1990	0.000	1	108.1990	0.000	1	107.8355	0.264	2	107.8355	0.264	2	107.8355	0.264	2	107.8355	0.264	2
956	490	874	0:SP2_SP3_SP3	N	C	B[6]	4:4:4:	3:4:4:1:	3:4:3:1:	B[6]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	C[5,6]-3:C[6]-4:N-3:H-1:	N(B[6]C[5,6]C[6]H)(CCCH)2	C(NB[6]C)(CH3)2(H)	B[6](C[5,6]N[5,6]N[5])(C[6]C[6,6a]CC)(NCC)(H)	N(B[6]C[5,6]C[6]H)(CCCH)2	C(NB[6]C)(CH3)2(H)	B[6](C[5,6]N[5,6]N[5])(C[6]C[6,6a]CC)(NCC)(H){5|C<3>}	121.6905	0.730	2	121.6905	0.534	2	121.6905	0.534	2	121.6905	0.534	2	121.6905	0.534	2	121.6905	0.534	2
956	490	880	0:SP2_SP3_SP3	N	C	Si	3:4:4:	3:3:1:1:	3:4:4:4:	C[6a]-3:C-4:Si-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:C-4:C-4:	N(C[6a]C[6a]2)(CC[6a]HH)(SiC3)	C(C[6a]C[6a]2)(NC[6a]Si)(H)2	Si(NC[6a]C)(CH3)3	N(C[6a]C[6a]2)(CC[6a]HH)(SiC3)	C(C[6a]C[6a]2)(NC[6a]Si)(H)2	Si(NC[6a]C)(CH3)3	120.8150	0.000	1	120.8150	0.000	1	120.8150	0.000	1	120.8150	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	3:4:4:	3:4:4:1:	4:4:4:3:	C-3:C-4:Si-4:	N-3:C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N(CC[3x3,4,3x5,14x6]N)(CCCH)(SiC3)	C(NSiC)(CH3)2(H)	Si(CH3)3(NCC)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(SiC3)	C(NSiC)(CH3)2(H)	Si(CH3)3(NCC)	123.2560	0.000	1	123.2560	0.000	1	123.2560	0.000	1	123.2560	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	3:4:4:	3:4:4:4:	3:4:4:4:	C[5]-3:Si-4:C-4:	N-3:C-4:C-4:C-4:	N-3:Si-4:Si-4:Si-4:	N(C[5]N[5]P[5])(SiSi3)(CC3)	C(NC[5]Si)(CH3)3	Si(NC[5]C)(SiC3)3	N(C[5]N[5]P[5])(SiSi3)(CC3)	C(NC[5]Si)(CH3)3	Si(NC[5]C)(SiC3)3	130.4180	0.000	1	130.4180	0.000	1	130.4180	0.000	1	130.4180	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:3:4:	3:1:1:1:	3:1:1:1:	Si-4:B-3:C-4:	N-3:H-1:H-1:H-1:	N-3:Cl-1:Cl-1:Cl-1:	N(SiCl3)(BCl2)(CH3)	C(NSiB)(H)3	Si(NBC)(Cl)3	N(SiCl3)(BCl2)(CH3)	C(NSiB)(H)3	Si(NBC)(Cl)3	120.2920	0.000	1	120.2920	0.000	1	120.2920	0.000	1	120.2920	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:3:4:	3:4:4:4:	3:3:3:1:	Si-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-3:F-1:	N(SiC[6a]FN)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	Si(C[6a]C[6a]2)(NSi2)(NCC)(F)	N(SiC[6a]FN)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	Si(C[6a]C[6a]2)(NSi2)(NCC)(F)	128.0185	6.393	2	128.0185	40.870	2	128.0185	40.870	2	128.0185	40.870	2	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:3:4:	3:4:4:4:	3:4:3:1:	Si-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:Si-4:N-3:F-1:	N(SiC[6a]SiF)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	Si(C[6a]C[6a]2)(SiSi3)(NCC)(F)	N(SiC[6a]SiF)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	Si(C[6a]C[6a]2)(SiSi3)(NCC)(F)	132.6840	0.000	1	132.6840	0.000	1	132.6840	0.000	1	132.6840	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:3:4:	3:4:4:4:	3:4:3:2:	Si-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:Si-4:N-3:N-2:	N(SiC[6a]SiN)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	Si(C[6a]C[6,6a]C[6a])(SiSiHH)(NCC)(NH)	N(SiC[6a]SiN)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	Si(C[6a]C[6,6a]C[6a])(SiSiHH)(NCC)(NH)	126.2530	0.000	1	126.2530	0.000	1	126.2530	0.000	1	126.2530	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:3:4:	3:4:4:4:	3:4:3:3:	Si-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:Si-4:N-3:N-3:	N(SiC[6a]SiN)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	Si(C[6a]C[6,6a]C[6a])(SiSiHH)(NCC)(NHH)	N(SiC[6a]SiN)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	Si(C[6a]C[6,6a]C[6a])(SiSiHH)(NCC)(NHH)	126.8730	0.000	1	126.8730	0.000	1	126.8730	0.000	1	126.8730	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:3:4:	3:4:4:4:	4:3:1:1:	Si-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[5]-4:N-3:Cl-1:Cl-1:	N(SiC[5]Cl2)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	Si(C[5]C[5]N[5]H)(NCC)(Cl)2	N(SiC[5]Cl2)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	Si(C[5]C[5]N[5]H)(NCC)(Cl)2	123.4540	0.000	1	123.4540	0.000	1	123.4540	0.000	1	123.4540	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:3:4:	3:4:4:4:	4:3:4:4:	Si-4:Ga-3:C-4:	N-3:C-4:C-4:C-4:	C[5]-4:N-3:C-4:C-4:	N(SiC[5]CC)(GaCl2)(CC3)	C(NGaSi)(CH3)3	Si(C[5]C[5]2Ga)(NGaC)(CH3)2	N(SiC[5]CC)(GaCl2)(CC3)	C(NGaSi)(CH3)3	Si(C[5]C[5]2Ga)(NGaC)(CH3)2	126.2580	0.000	2	126.2580	0.000	2	126.2580	0.000	2	126.9145	0.575	4	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:3:4:	3:4:4:4:	4:3:4:4:	Si-4:In-3:C-4:	N-3:C-4:C-4:C-4:	C[5]-4:N-3:C-4:C-4:	N(SiC[5]CC)(InBr2)(CC3)	C(NInSi)(CH3)3	Si(C[5]C[5]2In)(NInC)(CH3)2	N(SiC[5]CC)(InBr2)(CC3)	C(NInSi)(CH3)3	Si(C[5]C[5]2In)(NInC)(CH3)2	127.5710	0.000	2	127.5710	0.000	2	127.5710	0.000	2	126.9145	0.575	4	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:3:4:	3:4:4:4:	4:4:4:3:	Si-4:B-3:C-4:	N-3:C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	N(SiC3)(BNi2)(CC3)	C(NSiB)(CH3)3	Si(CH3)3(NBC)	N(SiC3)(BNi2)(CC3)	C(NSiB)(CH3)3	Si(CH3)3(NBC)	123.6665	0.398	2	123.6665	0.158	2	123.6665	0.158	2	123.7593	1.760	4	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:3:4:	3:4:4:4:	4:4:4:3:	Si-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	N(SiC3)(CSnC)(CC3)	C(NSiC)(CH3)3	Si(CH3)3(NCC)	N(SiC3)(CSnC)(CC3)	C(NSiC)(CH3)3	Si(CH3)3(NCC)	123.8520	2.256	2	123.8520	5.088	2	123.8520	5.088	2	123.7593	1.760	4	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:1:	3:3:3:3:	4:4:4:3:	C-4:Si-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C-4:C-4:C-4:N-3:	N(CC[6a]3)(SiC3)(H)	C(C[6a]C[6a]2)3(NSiH)	Si(CH3)3(NCH)	N(CC[6a]3)(SiC3)(H)	C(C[6a]C[6a]2)3(NSiH)	Si(CH3)3(NCH)	136.8930	0.000	1	136.8930	0.000	1	136.8930	0.000	1	136.8930	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:1:	3:4:4:4:	4:4:4:3:	Si-4:C-4:H-1:	N-3:C-4:C-4:C-4:	C[5]-4:C-4:C-4:N-3:	N(SiC[5]CC)(CC3)(H)	C(NSiH)(CH3)3	Si(C[5]C[5,6]C[5]Eu)(CH3)2(NCH)	N(SiC[5]CC)(CC3)(H)	C(NSiH)(CH3)3	Si(C[5]C[5,6]C[5]Eu)(CH3)2(NCH)	132.2220	0.000	1	132.2220	0.000	1	132.2220	0.000	1	132.2220	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:2:	3:4:4:1:	4:4:4:3:	C-4:Si-4:C-2:	N-3:C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N(CCCH)(SiC3)(CP)	C(NSiC)(CH3)2(H)	Si(CH3)3(NCC)	N(CCCH)(SiC3)(CP)	C(NSiC)(CH3)2(H)	Si(CH3)3(NCC)	119.5180	0.000	1	119.5180	0.000	1	119.5180	0.000	1	119.5180	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:2:	3:4:4:4:	4:4:4:3:	Si-4:C-4:B-2:	N-3:C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	N(SiC3)(CC3)(BMo)	C(NSiB)(CH3)3	Si(CH3)3(NBC)	N(SiC3)(CC3)(BMo)	C(NSiB)(CH3)3	Si(CH3)3(NBC)	123.4550	0.000	1	123.4550	0.000	1	123.5003	0.025	3	123.5003	0.025	3	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:2:	3:4:4:4:	4:4:4:3:	Si-4:C-4:B-2:	N-3:C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	N(SiC3)(CC3)(BV)	C(NSiB)(CH3)3	Si(CH3)3(NBC)	N(SiC3)(CC3)(BV)	C(NSiB)(CH3)3	Si(CH3)3(NBC)	123.6770	0.000	1	123.6770	0.000	1	123.5003	0.025	3	123.5003	0.025	3	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:2:	3:4:4:4:	4:4:4:3:	Si-4:C-4:B-2:	N-3:C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	N(SiC3)(CC3)(BW)	C(NSiB)(CH3)3	Si(CH3)3(NBC)	N(SiC3)(CC3)(BW)	C(NSiB)(CH3)3	Si(CH3)3(NBC)	123.3690	0.000	1	123.3690	0.000	1	123.5003	0.025	3	123.5003	0.025	3	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:3:	3:4:4:1:	3:3:3:1:	Si-4:C-4:C-3:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N(SiC[6a]HN)(CCCH)(CCN)	C(NSiC)(CH3)2(H)	Si(C[6a]C[6a]2)(NTiN)(NCC)(H)	N(SiC[6a]HN)(CCCH)(CCN)	C(NSiC)(CH3)2(H)	Si(C[6a]C[6a]2)(NTiN)(NCC)(H)	122.5200	0.000	1	122.5200	0.000	1	122.5200	0.000	1	122.5200	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:3:	3:4:4:1:	3:3:3:3:	Si-4:C-4:C-3:	N-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(SiC[6a]3)(CCCH)(CFeN)	C(NSiC)(CH3)2(H)	Si(C[6a]C[6a]2)3(NCC)	N(SiC[6a]3)(CCCH)(CFeN)	C(NSiC)(CH3)2(H)	Si(C[6a]C[6a]2)3(NCC)	120.4870	0.000	1	120.4870	0.000	1	120.4870	0.000	1	120.4870	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:3:	3:4:4:1:	4:4:4:3:	C-4:Si-4:C-3:	N-3:C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N(CCCH)(SiC3)(CNN)	C(NSiC)(CH3)2(H)	Si(CH3)3(NCC)	N(CCCH)(SiC3)(CNN)	C(NSiC)(CH3)2(H)	Si(CH3)3(NCC)	127.1480	0.000	1	127.1480	0.000	1	127.1480	0.000	1	127.1480	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:3:	4:3:1:1:	3:3:3:3:	C-4:Si-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:N-3:	N(CCHH)(SiN3)(CCO)	C(CCHH)(NSiC)(H)2	Si(NCC)4	N(CCHH)(SiN3)(CCO)	C(CCHH)(NSiC)(H)2	Si(NCC)4	123.2180	0.200	4	123.2180	0.040	4	123.2180	0.040	4	123.2180	0.040	4	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	3:3:3:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:N-3:	N(SiN3)(CH3)2	C(NSiC)(H)3	Si(NB[6a]H)(NCC)3	N(SiN3)(CH3)2	C(NSiC)(H)3	Si(NB[6a]H)(NCC)3	122.5743	2.152	6	122.5743	4.631	6	122.5743	4.631	6	122.5743	4.631	6	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:3:3:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-4:N-3:N-3:N-3:	N(SiN3)(CH3)2	C(NSiC)(H)3	Si(NZn2H)(NCC)3	N(SiN3)(CH3)2	C(NSiC)(H)3	Si(NZn2H)(NCC)3	122.8995	2.685	2	122.8995	7.209	2	122.8995	7.209	2	122.8995	7.209	2	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:4:3:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-4:N-3:N-3:	N(SiC[5]NN)(CH3)2	C(NSiC)(H)3	Si(C[5]C[5]2Fe)(NCCH)(NCC)2	N(SiC[5]NN)(CH3)2	C(NSiC)(H)3	Si(C[5]C[5]2Fe)(NCCH)(NCC)2	123.3307	2.805	4	123.3307	7.871	4	123.3307	7.871	4	123.3307	7.871	4	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C-4:C-4:C-4:N-3:	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CCHV)(CH3)2(NCC)	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CCHV)(CH3)2(NCC)	124.0425	6.718	2	124.0425	45.135	2	122.9444	21.614	14	123.0944	20.407	15	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C-4:C-4:C-4:N-3:	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CCrCH)(CH3)2(NCC)	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CCrCH)(CH3)2(NCC)	123.3470	4.477	6	123.3470	20.040	6	122.9444	21.614	14	123.0944	20.407	15	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C-4:C-4:C-4:N-3:	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CZrCH)(CH3)2(NCC)	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CZrCH)(CH3)2(NCC)	122.1758	5.074	6	122.1758	25.743	6	122.9444	21.614	14	123.0944	20.407	15	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:C-4:C-4:N-3:	N(SiC[5]CC)(CCHH)(CH3)	C(NSiC)(H)3	Si(C[5]C[5]2Ti)(CH3)2(NCC)	N(SiC[5]CC)(CCHH)(CH3)	C(NSiC)(H)3	Si(C[5]C[5]2Ti)(CH3)2(NCC)	125.1940	0.000	1	125.1940	0.000	1	125.1940	0.000	1	123.0944	20.407	15	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:4:1:1:	3:4:4:3:	Si-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:C-4:N-3:	N(SiCCN)(CCHH)2	C(NSiC)(CH3)(H)2	Si(NC[6a]Co)(CH3)2(NCC)	N(SiCCN)(CCHH)2	C(NSiC)(CH3)(H)2	Si(NC[6a]Co)(CH3)2(NCC)	121.7130	4.617	2	121.7130	21.320	2	122.3050	13.286	4	122.3050	13.286	4	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:4:1:1:	3:4:4:3:	Si-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:C-4:N-3:	N(SiCCN)(CCHH)2	C(NSiC)(CH3)(H)2	Si(NC[6a]Fe)(CH3)2(NCC)	N(SiCCN)(CCHH)2	C(NSiC)(CH3)(H)2	Si(NC[6a]Fe)(CH3)2(NCC)	122.8970	4.139	2	122.8970	17.135	2	122.3050	13.286	4	122.3050	13.286	4	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:4:1:1:	3:4:4:4:	Ge-4:C-4:Si-4:	N-3:C-4:H-1:H-1:	N-3:C-4:C-4:C-4:	N(GeC[6a]NN)(CCHH)(SiC3)	C(NGeSi)(CHHN)(H)2	Si(NGeC)(CH3)3	N(GeC[6a]NN)(CCHH)(SiC3)	C(NGeSi)(CHHN)(H)2	Si(NGeC)(CH3)3	115.3680	0.000	1	115.3680	0.000	1	115.3680	0.000	1	115.3680	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:4:1:1:	4:4:4:3:	C-4:C-4:Si-4:	N-3:C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	Si(CCrCH)(CH3)2(NCC)	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	Si(CCrCH)(CH3)2(NCC)	122.3795	0.834	2	122.3795	0.695	2	122.3795	0.695	2	122.3795	0.695	2	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:4:4:1:	4:4:4:3:	C-4:C-4:Si-4:	N-3:C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N(CTiCN)(CCCH)(SiC3)	C(NSiC)(CH3)2(H)	Si(CH3)3(NCC)	N(CTiCN)(CCCH)(SiC3)	C(NSiC)(CH3)2(H)	Si(CH3)3(NCC)	124.1730	0.000	1	124.1730	0.000	1	124.1730	0.000	1	124.1730	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:4:4:4:	3:4:4:4:	Si[5]-4:Si-4:C-4:	N-3:C-4:C-4:C-4:	N-3:C-4:C-4:C-4:	N(Si[5]N[5]O[5]N)(SiC3)(CC3)	C(NSi[5]Si)(CH3)3	Si(NSi[5]C)(CH3)3	N(Si[5]N[5]O[5]N)(SiC3)(CC3)	C(NSi[5]Si)(CH3)3	Si(NSi[5]C)(CH3)3	119.5890	0.000	1	119.5890	0.000	1	119.5890	0.000	1	119.5890	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	3:4:4:4:	4:4:4:3:	Si-4:C-4:C-4:	N-3:C-4:C-4:C-4:	C[5]-4:C-4:C-4:N-3:	N(SiC[5]CC)(CTiCN)(CC3)	C(NSiC)(CH3)3	Si(C[5]C[5]2Ti)(CH3)2(NCC)	N(SiC[5]CC)(CTiCN)(CC3)	C(NSiC)(CH3)3	Si(C[5]C[5]2Ti)(CH3)2(NCC)	125.8440	0.000	1	125.8440	0.000	1	125.8440	0.000	1	125.8440	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	4:3:1:1:	3:3:3:3:	Si-4:C-4:Si-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:N-3:	N(SiC[6a]NN)(CCHH)(SiC3)	C(CHHN)(NSi2)(H)2	Si(C[6a]C[6a]2)(NSiC)3	N(SiC[6a]NN)(CCHH)(SiC3)	C(CHHN)(NSi2)(H)2	Si(C[6a]C[6a]2)(NSiC)3	115.1060	0.000	1	115.1060	0.000	1	115.1060	0.000	1	115.1060	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	4:3:1:1:	3:4:4:4:	Si-4:C-4:Si-4:	C-4:N-3:H-1:H-1:	N-3:C-4:C-4:C-4:	N(SiC[6a]NN)(CCHH)(SiC3)	C(CHHN)(NSi2)(H)2	Si(NSiC)(CH3)3	N(SiC[6a]NN)(CCHH)(SiC3)	C(CHHN)(NSi2)(H)2	Si(NSiC)(CH3)3	116.1520	0.000	1	116.1520	0.000	1	116.1520	0.000	1	116.1520	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	4:4:4:	4:3:1:1:	4:4:4:3:	Si-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-4:C-4:C-4:N-3:	N(SiC[5]CC)(CCHH)(CH3)	C(CCHH)(NSiC)(H)2	Si(C[5]C[5]2Ti)(CH3)2(NCC)	N(SiC[5]CC)(CCHH)(CH3)	C(CCHH)(NSiC)(H)2	Si(C[5]C[5]2Ti)(CH3)2(NCC)	120.8580	0.000	1	120.8580	0.000	1	120.8580	0.000	1	120.8580	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP2_SP3_SP3	N	C	Si	5:4:4:	3:4:4:4:	3:3:1:1:	Nb[6]-5:Si-4:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N(Nb[6]N[6]2HN)(SiC[6a]HH)(CC3)	C(NNb[6]Si)(CH3)3	Si(C[6a]C[6a]2)(NNb[6]C)(H)2	N(Nb[6]N[6]2HN)(SiC[6a]HH)(CC3)	C(NNb[6]Si)(CH3)3	Si(C[6a]C[6a]2)(NNb[6]C)(H)2	120.0730	0.000	1	120.0730	0.000	1	120.0730	0.000	1	120.0730	0.000	1	123.5703	17.276	72	123.5703	17.276	72
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:1:	3:3:1:1:	4:4:4:3:	C-4:Si-4:H-1:	C[6]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[6]HH)(SiC3)(H)	C(C[6]C[6]N[6])(NSiH)(H)2	Si(CCCH)3(NCH)	N(CC[6]HH)(SiC3)(H)	C(C[6]C[6]N[6])(NSiH)(H)2	Si(CCCH)3(NCH)	124.2805	0.641	2	124.2805	0.411	2	124.2805	0.411	2	124.2805	0.411	2	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:1:	3:4:4:4:	3:4:4:3:	Si-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:C-4:C-4:N-3:	N(SiCCN)(CC3)(H)	C(NSiH)(CH3)3	Si(NCoC)(CH3)2(NCH)	N(SiCCN)(CC3)(H)	C(NSiH)(CH3)3	Si(NCoC)(CH3)2(NCH)	130.7400	0.000	1	130.7400	0.000	1	130.7400	0.000	1	130.7400	0.000	1	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:1:	3:4:4:4:	4:4:4:3:	Si-4:C-4:H-1:	N-3:C-4:C-4:C-4:	C[5]-4:C-4:C-4:N-3:	N(SiC[5]CC)(CC3)(H)	C(NSiH)(CH3)3	Si(C[5]C[5,6]C[5]Eu)(CH3)2(NCH)	N(SiC[5]CC)(CC3)(H)	C(NSiH)(CH3)3	Si(C[5]C[5,6]C[5]Eu)(CH3)2(NCH)	133.2180	0.000	1	133.2180	0.000	1	133.2180	0.000	1	133.2180	0.000	1	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	3:3:1:1:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:Cl-1:Cl-1:	N(SiCl2N)(CH3)2	C(NSiC)(H)3	Si(NC[6a]C)(NCC)(Cl)2	N(SiCl2N)(CH3)2	C(NSiC)(H)3	Si(NC[6a]C)(NCC)(Cl)2	120.4865	3.576	2	120.4865	12.787	2	120.4865	12.787	2	120.4865	12.787	2	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	3:3:3:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:N-3:	N(SiN3)(CH3)2	C(NSiC)(H)3	Si(NB[6a]H)(NCC)3	N(SiN3)(CH3)2	C(NSiC)(H)3	Si(NB[6a]H)(NCC)3	121.7192	1.861	6	121.7192	3.462	6	121.7192	3.462	6	121.7192	3.462	6	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	3:4:4:4:	P[6]-4:Si-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:C-4:C-4:	N(P[6]C[6,6a]S[6]S)(SiC3)(CH3)	C(NP[6]Si)(H)3	Si(NP[6]C)(CH3)3	N(P[6]C[6,6a]S[6]S)(SiC3)(CH3)	C(NP[6]Si)(H)3	Si(NP[6]C)(CH3)3	115.1250	0.000	1	115.1250	0.000	1	118.7327	9.762	3	118.7327	9.762	3	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	3:4:4:4:	P[6]-4:Si-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:C-4:C-4:	N(P[6]N[6]2Cl)(SiC3)(CH3)	C(NP[6]Si)(H)3	Si(NP[6]C)(CH3)3	N(P[6]N[6]2Cl)(SiC3)(CH3)	C(NP[6]Si)(H)3	Si(NP[6]C)(CH3)3	120.5460	0.000	1	120.5460	0.000	1	118.7327	9.762	3	118.7327	9.762	3	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	3:4:4:4:	P[6]-4:Si-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:C-4:C-4:	N(P[6]N[6]2N)(SiC3)(CH3)	C(NP[6]Si)(H)3	Si(NP[6]C)(CH3)3	N(P[6]N[6]2N)(SiC3)(CH3)	C(NP[6]Si)(H)3	Si(NP[6]C)(CH3)3	120.5270	0.000	1	120.5270	0.000	1	118.7327	9.762	3	118.7327	9.762	3	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:3:1:1:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C-4:N-3:Cl-1:Cl-1:	N(SiCl2C)(CHHN)(CH3)	C(NSiC)(H)3	Si(CHHN)(NCC)(Cl)2	N(SiCl2C)(CHHN)(CH3)	C(NSiC)(H)3	Si(CHHN)(NCC)(Cl)2	136.9430	0.000	1	136.9430	0.000	1	136.9430	0.000	1	136.9430	0.000	1	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:3:3:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-4:N-3:N-3:N-3:	N(SiN3)(CH3)2	C(NSiC)(H)3	Si(NZn2H)(NCC)3	N(SiN3)(CH3)2	C(NSiC)(H)3	Si(NZn2H)(NCC)3	121.7083	1.383	4	121.7083	1.914	4	121.7083	1.914	4	121.7083	1.914	4	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:4:3:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C-4:C-4:C-3:N-3:	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CH3)2(CCH)(NCC)	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CH3)2(CCH)(NCC)	121.5967	2.514	6	121.5967	6.320	6	121.5967	6.320	6	121.5967	6.320	6	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C-4:C-4:C-4:N-3:	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CCHV)(CH3)2(NCC)	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CCHV)(CH3)2(NCC)	120.4805	2.968	2	120.4805	8.807	2	119.2488	11.755	14	119.5389	12.177	15	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C-4:C-4:C-4:N-3:	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CCrCH)(CH3)2(NCC)	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CCrCH)(CH3)2(NCC)	121.2758	3.832	6	121.2758	14.684	6	119.2488	11.755	14	119.5389	12.177	15	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C-4:C-4:C-4:N-3:	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CInSi2)(CH3)2(NCC)	N(SiC3)(CH3)2	C(NSiC)(H)3	Si(CInSi2)(CH3)2(NCC)	116.8112	1.204	6	116.8112	1.449	6	119.2488	11.755	14	119.5389	12.177	15	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:C-4:C-4:N-3:	N(SiC[5]CC)(CCHH)(CH3)	C(NSiC)(H)3	Si(C[5]C[5]2Ti)(CH3)2(NCC)	N(SiC[5]CC)(CCHH)(CH3)	C(NSiC)(H)3	Si(C[5]C[5]2Ti)(CH3)2(NCC)	123.6000	0.000	1	123.6000	0.000	1	123.6000	0.000	1	119.5389	12.177	15	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:3:1:1:	4:3:1:1:	Si-4:C-4:C-4:	N-3:N-3:H-1:H-1:	C-4:N-3:Cl-1:Cl-1:	N(SiCl2C)(CHHN)(CH3)	C(NSiC)(NCC)(H)2	Si(CHHN)(NCC)(Cl)2	N(SiCl2C)(CHHN)(CH3)	C(NSiC)(NCC)(H)2	Si(CHHN)(NCC)(Cl)2	104.6940	0.000	1	104.6940	0.000	1	104.6940	0.000	1	104.6940	0.000	1	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:4:1:1:	3:4:4:4:	Ge-4:C-4:Si-4:	N-3:C-4:H-1:H-1:	N-3:C-4:C-4:C-4:	N(GeC[6a]NN)(CCHH)(SiC3)	C(NGeSi)(CHHN)(H)2	Si(NGeC)(CH3)3	N(GeC[6a]NN)(CCHH)(SiC3)	C(NGeSi)(CHHN)(H)2	Si(NGeC)(CH3)3	117.4990	2.000	2	117.4990	3.999	2	117.4990	3.999	2	117.4990	3.999	2	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:4:1:1:	4:4:4:3:	C-4:C-4:Si-4:	N-3:C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	Si(CTiCH)(CH3)2(NCC)	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	Si(CTiCH)(CH3)2(NCC)	121.4435	4.552	2	121.4435	20.717	2	121.3960	13.305	4	121.3960	13.305	4	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:4:1:1:	4:4:4:3:	C-4:C-4:Si-4:	N-3:C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	Si(CZrCH)(CH3)2(NCC)	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	Si(CZrCH)(CH3)2(NCC)	121.3485	4.381	2	121.3485	19.189	2	121.3960	13.305	4	121.3960	13.305	4	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:4:4:1:	3:3:3:3:	Si-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C[6a]-3:C-3:N-3:	N(SiC[6a]CN)(CCCH)(CCHH)	C(NSiC)(CH3)2(H)	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCC)(NCC)	N(SiC[6a]CN)(CCCH)(CCHH)	C(NSiC)(CH3)2(H)	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCC)(NCC)	120.6250	0.000	1	120.6250	0.000	1	119.5945	2.124	2	119.5945	2.124	2	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:4:4:1:	3:3:3:3:	Si-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C[6a]-3:C-3:N-3:	N(SiC[6a]CN)(CCCH)(CCHH)	C(NSiC)(CH3)2(H)	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCH)(NCC)	N(SiC[6a]CN)(CCCH)(CCHH)	C(NSiC)(CH3)2(H)	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCH)(NCC)	118.5640	0.000	1	118.5640	0.000	1	119.5945	2.124	2	119.5945	2.124	2	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:4:4:4:	3:4:4:3:	Ga-4:Si-4:C-4:	N-3:C-4:C-4:C-4:	N-3:C-4:C-4:N-3:	N(GaCl2P)(SiCCN)(CC3)	C(NGaSi)(CH3)3	Si(NGaC)(CH3)2(NCC)	N(GaCl2P)(SiCCN)(CC3)	C(NGaSi)(CH3)3	Si(NGaC)(CH3)2(NCC)	126.4730	0.000	1	126.4730	0.000	1	126.4730	0.000	1	126.4730	0.000	1	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	3:4:4:4:	3:4:4:4:	Si[5]-4:Si-4:C-4:	N-3:C-4:C-4:C-4:	N-3:C-4:C-4:C-4:	N(Si[5]N[5]O[5]N)(SiC3)(CC3)	C(NSi[5]Si)(CH3)3	Si(NSi[5]C)(CH3)3	N(Si[5]N[5]O[5]N)(SiC3)(CC3)	C(NSi[5]Si)(CH3)3	Si(NSi[5]C)(CH3)3	119.8980	0.000	1	119.8980	0.000	1	119.8980	0.000	1	119.8980	0.000	1	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	4:3:1:1:	3:3:3:3:	Si-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C[6a]-3:C-3:N-3:	N(SiC[6a]CN)(CCCH)(CCHH)	C(CHHN)(NSiC)(H)2	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCC)(NCC)	N(SiC[6a]CN)(CCCH)(CCHH)	C(CHHN)(NSiC)(H)2	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCC)(NCC)	123.6080	0.000	1	123.6080	0.000	1	124.2780	0.898	2	120.4245	20.880	4	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	4:3:1:1:	3:3:3:3:	Si-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C[6a]-3:C-3:N-3:	N(SiC[6a]CN)(CCCH)(CCHH)	C(CHHN)(NSiC)(H)2	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCH)(NCC)	N(SiC[6a]CN)(CCCH)(CCHH)	C(CHHN)(NSiC)(H)2	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCH)(NCC)	124.9480	0.000	1	124.9480	0.000	1	124.2780	0.898	2	120.4245	20.880	4	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	4:3:1:1:	3:3:3:3:	Si-4:C-4:Si-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:N-3:	N(SiC[6a]NN)(CCHH)(SiC3)	C(CHHN)(NSi2)(H)2	Si(C[6a]C[6a]2)(NSiC)3	N(SiC[6a]NN)(CCHH)(SiC3)	C(CHHN)(NSi2)(H)2	Si(C[6a]C[6a]2)(NSiC)3	116.5710	1.532	2	116.5710	2.346	2	116.5710	2.346	2	120.4245	20.880	4	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	4:3:1:1:	3:4:4:3:	Si-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C-4:C-4:N-3:	N(SiCCN)(CCHH)2	C(CHHP)(NSiC)(H)2	Si(NGaC)(CH3)2(NCC)	N(SiCCN)(CCHH)2	C(CHHP)(NSiC)(H)2	Si(NGaC)(CH3)2(NCC)	118.9210	5.327	2	118.9210	28.381	2	118.9210	28.381	2	118.9210	28.381	2	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	4:3:1:1:	3:4:4:4:	Si-4:C-4:Si-4:	C-4:N-3:H-1:H-1:	N-3:C-4:C-4:C-4:	N(SiC[6a]NN)(CCHH)(SiC3)	C(CHHN)(NSi2)(H)2	Si(NSiC)(CH3)3	N(SiC[6a]NN)(CCHH)(SiC3)	C(CHHN)(NSi2)(H)2	Si(NSiC)(CH3)3	113.0840	0.615	2	113.0840	0.378	2	113.0840	0.378	2	113.0840	0.378	2	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	4:4:4:	4:3:1:1:	4:4:4:3:	Si-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-4:C-4:C-4:N-3:	N(SiC[5]CC)(CCHH)(CH3)	C(CHHN)(NSiC)(H)2	Si(C[5]C[5]2Ti)(CH3)2(NCC)	N(SiC[5]CC)(CCHH)(CH3)	C(CHHN)(NSiC)(H)2	Si(C[5]C[5]2Ti)(CH3)2(NCC)	119.9430	0.000	1	119.9430	0.000	1	119.9430	0.000	1	119.9430	0.000	1	120.6853	23.424	62	120.6853	23.424	62
956	490	880	0:SP3_SP3_SP3	N	C	Si	5:4:4:	3:4:4:4:	3:4:1:1:	Nb[6]-5:Si-4:C-4:	N-3:C-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N(Nb[6]N[6]2NO)(SiCHH)(CC3)	C(NNb[6]Si)(CH3)3	Si(NNb[6]C)(CCHH)(H)2	N(Nb[6]N[6]2NO)(SiCHH)(CC3)	C(NNb[6]Si)(CH3)3	Si(NNb[6]C)(CCHH)(H)2	119.5560	0.000	1	119.5560	0.000	1	119.5560	0.000	1	119.5560	0.000	1	120.6853	23.424	62	120.6853	23.424	62
956	490	881	0:SP3_SP3_SPD5	N	C	Si[3,3]	5:4:4:	3:1:1:1:	5:2:2:3:3:	Si[3,3]-5:C-4:C-4:	N-3:H-1:H-1:H-1:	Si[3,3]-5:O[3]-2:O[3]-2:N-3:N-3:	N(Si[3,3]Si[3,3]O[3]2N)(CH3)2	C(NSi[3,3]C)(H)3	Si[3,3](Si[3,3]O[3]2NN)(O[3]Si[3,3])2(NC[6a]C)(NCC)	N(Si[3,3]Si[3,3]O[3]2N)(CH3)2	C(NSi[3,3]C)(H)3	Si[3,3](Si[3,3]O[3]2NN)(O[3]Si[3,3])2(NC[6a]C)(NCC)	122.9190	1.317	2	122.9190	1.734	2	122.9190	1.734	2	122.9190	1.734	2	122.9190	1.734	2	122.9190	1.734	2
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:3:4:	3:4:4:4:	3:3:3:	P[4]-3:P-3:C-4:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(PC[6a]Cl)(CC3)	C(NP[4]P)(CH3)3	P[4](N[4]P[4]C)2(NCP)	N(P[4]N[4]2)(PC[6a]Cl)(CC3)	C(NP[4]P)(CH3)3	P[4](N[4]P[4]C)2(NCP){1|N<3>}	114.1530	1.059	2	114.1530	1.122	2	114.1530	1.122	2	114.1530	1.122	2	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:1:	3:3:3:3:	3:3:3:	P[4]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NP[4]H)	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NP[4]H)	P[4](N[4]P[4]C)2(NCH){1|N<3>}	130.6350	0.216	2	130.6350	0.047	2	130.6350	0.047	2	130.6350	0.047	2	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|C<3>,1|N<2>}	125.6915	0.469	2	128.1401	2.667	11	128.1401	2.667	11	128.1401	2.667	11	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|H<1>,1|O<1>}	129.2330	0.000	1	128.1401	2.667	11	128.1401	2.667	11	128.1401	2.667	11	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|H<1>,1|S<1>}	128.4510	0.000	1	128.1401	2.667	11	128.1401	2.667	11	128.1401	2.667	11	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|N<2>,1|N<3>}	125.9080	0.000	1	128.1401	2.667	11	128.1401	2.667	11	128.1401	2.667	11	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|Ni<6>,1|Se<2>,1|N<3>}	128.3370	0.000	1	128.1401	2.667	11	128.1401	2.667	11	128.1401	2.667	11	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|O<2>}	129.5827	0.766	3	128.1401	2.667	11	128.1401	2.667	11	128.1401	2.667	11	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|Te<2>,1|N<2>}	128.6840	0.000	1	128.1401	2.667	11	128.1401	2.667	11	128.1401	2.667	11	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|Zr<8>,1|N<3>}	128.7970	0.000	1	128.1401	2.667	11	128.1401	2.667	11	128.1401	2.667	11	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:4:	3:4:4:1:	3:3:3:	P[4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	P[4](N[4]C[6a]C[4])2(NCC)	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	P[4](N[4]C[6a]C[4])2(NCC){1|B<3>,4|C<3>}	121.1990	7.098	2	121.5342	21.927	6	121.5342	21.927	6	121.5342	21.927	6	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP2_SP3_SP3	N	C	P[4]	3:4:4:	3:4:4:1:	3:3:3:	P[4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	P[4](N[4]C[6a]C[4])2(NCC)	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	P[4](N[4]C[6a]C[4])2(NCC){5|C<3>}	121.7018	4.432	4	121.5342	21.927	6	121.5342	21.927	6	121.5342	21.927	6	125.1582	30.815	21	125.1582	30.815	21
956	490	882	0:SP3_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]C[6a]P[4])(N[4]P[4]C)(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]C[6a]P[4])(N[4]P[4]C)(NCH){1|N<3>,2|C<3>}	129.9230	1.536	2	129.9230	2.359	2	129.0993	1.925	11	129.0993	1.925	11	127.9345	11.330	13	127.9345	11.330	13
956	490	882	0:SP3_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4,5]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4,5]C)2(NCH){1|C<3>,1|N<3>}	126.3620	0.000	1	126.3620	0.000	1	129.0993	1.925	11	129.0993	1.925	11	127.9345	11.330	13	127.9345	11.330	13
956	490	882	0:SP3_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|C<4>,1|N<2>}	129.0470	0.000	1	129.2355	1.127	8	129.0993	1.925	11	129.0993	1.925	11	127.9345	11.330	13	127.9345	11.330	13
956	490	882	0:SP3_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|N<3>}	130.1700	0.000	1	129.2355	1.127	8	129.0993	1.925	11	129.0993	1.925	11	127.9345	11.330	13	127.9345	11.330	13
956	490	882	0:SP3_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|Ni<6>,1|Se<2>,1|N<3>}	129.4190	0.000	1	129.2355	1.127	8	129.0993	1.925	11	129.0993	1.925	11	127.9345	11.330	13	127.9345	11.330	13
956	490	882	0:SP3_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|O<2>}	130.1255	1.474	2	129.2355	1.127	8	129.0993	1.925	11	129.0993	1.925	11	127.9345	11.330	13	127.9345	11.330	13
956	490	882	0:SP3_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|Pd<4>,1|O<2>}	128.2550	0.840	2	129.2355	1.127	8	129.0993	1.925	11	129.0993	1.925	11	127.9345	11.330	13	127.9345	11.330	13
956	490	882	0:SP3_SP3_SP3	N	C	P[4]	3:4:1:	3:4:4:4:	3:3:3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH){1|Se<1>,1|N<2>}	128.4870	0.000	1	129.2355	1.127	8	129.0993	1.925	11	129.0993	1.925	11	127.9345	11.330	13	127.9345	11.330	13
956	490	882	0:SP3_SP3_SP3	N	C	P[4]	3:4:4:	3:4:4:1:	3:3:3:	P[4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	P[4](N[4]C[6a]C[4])2(NCC)	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	P[4](N[4]C[6a]C[4])2(NCC){4|C<3>}	121.5280	4.439	2	121.5280	19.707	2	121.5280	19.707	2	121.5280	19.707	2	127.9345	11.330	13	127.9345	11.330	13
956	490	885	0:SP3_SP-NON_SP3	N	C	Ga[5,5]	4:4:4:	3:1:1:1:	3:3:3:3:	Ga[5,5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5]-3:N[5]-3:O[5,5]-3:N-3:	N(Ga[5,5]O[5,5]N[5]2)(CH3)2	C(NGa[5,5]C)(H)3	Ga[5,5](N[5]C[5,6a]C[5])2(O[5,5]C[5,6a]2)(NCC)	N(Ga[5,5]O[5,5]N[5]2)(CH3)2	C(NGa[5,5]C)(H)3	Ga[5,5](N[5]C[5,6a]C[5])2(O[5,5]C[5,6a]2)(NCC){2|H<1>,4|C<3>,4|C<4>}	123.2420	0.335	2	123.2420	0.112	2	123.2420	0.112	2	123.2420	0.112	2	123.2420	0.112	2	123.2420	0.112	2
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:3:3:1:	3:3:1:	C-4:S-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	117.8800	0.000	1	117.8800	0.000	1	117.8800	0.000	1	117.8800	0.000	1	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:3:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	S(CC3)(NCH)(O)	118.9810	5.844	2	118.9810	34.147	2	118.9810	34.147	2	118.9810	34.147	2	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	S(CC3)(NCH)(O)	120.3750	0.000	1	120.3750	0.000	1	119.6100	1.170	2	118.0926	4.942	14	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	S(CC3)(NCH)(O)	118.8450	0.000	1	118.8450	0.000	1	119.6100	1.170	2	118.0926	4.942	14	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(CC3)(NCH)(O)	120.0840	0.000	1	120.0840	0.000	1	117.5561	4.708	11	118.0926	4.942	14	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCO)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCO)(NHS)(H)	S(CC3)(NCH)(O)	118.5470	0.000	1	118.5470	0.000	1	117.5561	4.708	11	118.0926	4.942	14	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	117.1850	3.330	3	117.1850	11.087	3	117.5561	4.708	11	118.0926	4.942	14	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	S(CC3)(NCH)(O)	119.8570	0.000	1	119.8570	0.000	1	117.5561	4.708	11	118.0926	4.942	14	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	S(CC3)(NCH)(O)	115.6610	0.000	1	115.6610	0.000	1	117.5561	4.708	11	118.0926	4.942	14	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6]HH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6]HH)(NHS)(H)	S(CC3)(NCH)(O)	117.9590	0.112	2	117.9590	0.012	2	117.5561	4.708	11	118.0926	4.942	14	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	S(CC3)(NCH)(O)	115.7475	1.163	2	115.7475	1.353	2	117.5561	4.708	11	118.0926	4.942	14	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	S(CC3)(NCH)(O)	120.9600	0.000	1	120.9600	0.000	1	120.9600	0.000	1	118.0926	4.942	14	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:4:3:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(CH3)(NHS)	S(CC3)(NCH)(O)	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(CH3)(NHS)	S(CC3)(NCH)(O)	118.0610	0.000	1	118.0610	0.000	1	120.0775	8.133	2	120.0775	8.133	2	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	3:4:4:3:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(NHS)	S(CC3)(NCH)(O)	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(NHS)	S(CC3)(NCH)(O)	122.0940	0.000	1	122.0940	0.000	1	120.0775	8.133	2	120.0775	8.133	2	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:3:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NHS)(H)	S(CC3)(NCH)(O)	115.9195	0.016	2	115.9195	0.000	2	115.9195	0.000	2	115.9195	0.000	2	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCCH)(CFFH)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCCH)(CFFH)(NHS)(H)	S(CC3)(NCH)(O)	116.8820	0.000	1	116.8820	0.000	1	119.2423	5.869	7	118.8569	5.286	9	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCHH)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCHH)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	120.6875	0.977	2	120.6875	0.954	2	119.2423	5.869	7	118.8569	5.286	9	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCHO)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCHO)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	116.6725	0.056	2	116.6725	0.003	2	119.2423	5.869	7	118.8569	5.286	9	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CC[6a]CF)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CC[6a]CF)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	120.9640	0.000	1	120.9640	0.000	1	119.2423	5.869	7	118.8569	5.286	9	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CC[6a]HH)(CC3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CC[6a]HH)(CC3)(NHS)(H)	S(CC3)(NCH)(O)	122.1300	0.000	1	122.1300	0.000	1	119.2423	5.869	7	118.8569	5.286	9	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	S(CC3)(NCH)(O)	118.6020	0.000	1	118.6020	0.000	1	117.5080	2.394	2	118.8569	5.286	9	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	116.4140	0.000	1	116.4140	0.000	1	117.5080	2.394	2	118.8569	5.286	9	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:4:3:2:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:C-2:	C-4:N-3:O-1:	N(CC3)(SCO)(H)	C(CF3)(CH3)(NHS)(CN)	S(CC3)(NCH)(O)	N(CC3)(SCO)(H)	C(CF3)(CH3)(NHS)(CN)	S(CC3)(NCH)(O)	121.8630	0.000	1	121.8630	0.000	1	121.8630	0.000	1	121.8630	0.000	1	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:4:3:3:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(SCO)(H)	C(CC[6a]CH)(CCHH)(COO)(NHS)	S(CC3)(NCH)(O)	N(CC3)(SCO)(H)	C(CC[6a]CH)(CCHH)(COO)(NHS)	S(CC3)(NCH)(O)	124.3450	1.213	2	124.3450	1.472	2	124.3450	1.472	2	124.3450	1.472	2	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:3:1:	4:4:4:3:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(SCO)(H)	C(CCCH)(CF3)(CH3)(NHS)	S(CC3)(NCH)(O)	N(CC3)(SCO)(H)	C(CCCH)(CF3)(CH3)(NHS)	S(CC3)(NCH)(O)	123.6950	2.410	2	123.6950	5.807	2	123.6950	5.807	2	123.6950	5.807	2	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:S-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(SNN)	C(NCS)(H)3	S(NCC)3	N(CH3)2(SNN)	C(NCS)(H)3	S(NCC)3	120.8350	4.315	4	120.8350	18.619	4	120.8350	18.619	4	120.8350	18.619	4	119.2853	9.630	39	119.2853	9.630	39
956	490	887	0:SP3_SP3_SP3	N	C	S	3:4:1:	4:4:3:1:	3:3:1:	S-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(SC[6a]O)(CCCH)(H)	C(CCCH)2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	N(SC[6a]O)(CCCH)(H)	C(CCCH)2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	120.0770	0.000	1	120.0770	0.000	1	120.5828	2.919	6	120.5828	2.919	6	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	3:4:1:	4:4:3:1:	3:3:1:	S-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(SC[6a]O)(CCCH)(H)	C(CCHS)(CC3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	N(SC[6a]O)(CCCH)(H)	C(CCHS)(CC3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	118.0710	0.000	1	118.0710	0.000	1	120.5828	2.919	6	120.5828	2.919	6	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	3:4:1:	4:4:3:1:	3:3:1:	S-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(SC[6a]O)(CCCH)(H)	C(CC[6a]CH)(CSiHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	N(SC[6a]O)(CCCH)(H)	C(CC[6a]CH)(CSiHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	122.9650	0.000	1	122.9650	0.000	1	120.5828	2.919	6	120.5828	2.919	6	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	3:4:1:	4:4:3:1:	3:3:1:	S-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(SC[6a]O)(CCCH)(H)	C(CClCC)(CCHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	N(SC[6a]O)(CCCH)(H)	C(CClCC)(CCHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	121.4010	0.116	2	121.4010	0.013	2	120.5828	2.919	6	120.5828	2.919	6	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	3:4:1:	4:4:3:1:	3:3:1:	S-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(SC[6a]O)(CCCH)(H)	C(CSiHH)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	N(SC[6a]O)(CCCH)(H)	C(CSiHH)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	119.5820	0.000	1	119.5820	0.000	1	120.5828	2.919	6	120.5828	2.919	6	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:1:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(SCO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(CC3)(NCH)(O)	N(CC[6a]HH)(SCO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(CC3)(NCH)(O)	112.4230	0.000	1	112.4230	0.000	1	112.4230	0.000	1	115.9385	24.717	2	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:1:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[4]-4:N-3:O-1:	N(CC[6a]HH)(SC[4]O)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[4]C[4]N[4]H)(NCH)(O)	N(CC[6a]HH)(SC[4]O)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[4]C[4]N[4]H)(NCH)(O)	119.4540	0.000	1	119.4540	0.000	1	119.4540	0.000	1	115.9385	24.717	2	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:2:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:N-3:C-2:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(NHS)(CC)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(NHS)(CC)(H)	S(CC3)(NCH)(O)	115.4090	1.421	3	115.4090	2.021	3	115.4090	2.021	3	115.4090	2.021	3	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:3:1:	3:3:1:	C-4:S-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	114.0560	0.000	1	114.0560	0.000	1	114.0560	0.000	1	114.0560	0.000	1	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:3:1:	3:3:2:	C-4:S-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-2:	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(OH)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(OH)	117.8960	0.000	1	117.8960	0.000	1	117.8960	0.000	1	117.8960	0.000	1	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:3:1:	4:3:1:	C-4:S-3:H-1:	C-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCH)(COO)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCH)(COO)(NHS)(H)	S(CC3)(NCH)(O)	119.8670	0.000	1	119.8670	0.000	1	119.8670	0.000	1	116.4385	7.476	12	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:3:1:	4:3:1:	C-4:S-3:H-1:	C[5a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	S(CC3)(NCH)(O)	114.6280	0.000	1	114.6280	0.000	1	114.6280	0.000	1	116.4385	7.476	12	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	S(CC3)(NCH)(O)	115.8453	2.058	3	115.8453	4.233	3	115.8453	4.233	3	116.4385	7.476	12	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	S(CC3)(NCH)(O)	115.3472	1.050	6	115.3472	1.103	6	116.4616	9.612	7	116.4385	7.476	12	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	S(CCFF)(NCH)(O)	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	S(CCFF)(NCH)(O)	123.1480	0.000	1	123.1480	0.000	1	116.4616	9.612	7	116.4385	7.476	12	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:3:4:3:	4:3:1:	C-4:S-3:H-1:	C[5a]-3:C[5a]-3:C-4:N-3:	C-4:N-3:O-1:	N(CC[5a]2C)(SCO)(H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	S(CC3)(NCH)(O)	N(CC[5a]2C)(SCO)(H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	S(CC3)(NCH)(O)	116.5910	0.000	1	116.5910	0.000	1	116.5910	0.000	1	116.5910	0.000	1	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	3:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	119.7560	0.000	1	119.7560	0.000	1	120.9860	3.026	2	120.3580	2.696	3	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	3:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	122.2160	0.000	1	122.2160	0.000	1	120.9860	3.026	2	120.3580	2.696	3	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	3:3:1:	C-4:S-3:H-1:	C[6a]-3:Si-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]SiH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]SiH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)	119.1020	0.000	1	119.1020	0.000	1	119.1020	0.000	1	120.3580	2.696	3	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	B[5]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CB[5]CH)(SCO)(H)	C(B[5]O[5]2)(CCCH)(NHS)(H)	S(CC3)(NCH)(O)	N(CB[5]CH)(SCO)(H)	C(B[5]O[5]2)(CCCH)(NHS)(H)	S(CC3)(NCH)(O)	117.2870	0.000	1	117.2870	0.000	1	117.2870	0.000	1	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	S(CC3)(NCH)(O)	118.9420	0.000	1	118.9420	0.000	1	118.6710	0.147	2	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	S(CC3)(NCH)(O)	118.4000	0.000	1	118.4000	0.000	1	118.6710	0.147	2	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5a]-3:C[5]-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]C[5]H)(SCO)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5a]C[5]H)(SCO)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(NHS)(H)	S(CC3)(NCH)(O)	115.1760	0.000	1	115.1760	0.000	1	115.1760	0.000	1	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a,6a]2)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a,6a]2)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	120.3190	0.000	1	120.3190	0.000	1	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a,6a]C[6a])(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a,6a]C[6a])(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	118.0940	0.000	1	118.0940	0.000	1	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC3)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC3)(NHS)(H)	S(CC3)(NCH)(O)	115.7375	5.848	2	115.7375	34.205	2	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	S(CC3)(NCH)(O)	115.6800	0.000	1	115.6800	0.000	1	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(CC3)(NCH)(O)	120.4650	0.000	1	120.4650	0.000	1	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	S(CC3)(NCH)(O)	116.3722	1.538	5	116.3722	2.364	5	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	114.4109	2.121	9	114.4109	4.499	9	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	S(CC3)(NCH)(O)	116.5650	0.000	1	116.5650	0.000	1	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	S(CC3)(NCH)(O)	118.8455	5.543	2	118.8455	30.725	2	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	S(CC3)(NCH)(O)	117.1675	1.118	4	117.1675	1.249	4	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NHS)(H)	S(CC3)(NCH)(O)	119.5900	0.000	1	119.5900	0.000	1	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	S(CC3)(NCH)(O)	119.3260	2.543	2	119.3260	6.466	2	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	S(CC3)(NCH)(O)	115.0060	0.000	1	115.0060	0.000	1	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCl2S)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCl2S)(NHS)(H)	S(CC3)(NCH)(O)	112.7970	0.000	1	112.7970	0.000	1	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	S(CC3)(NCH)(O)	116.7793	2.964	3	116.7793	8.787	3	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CHHO)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CHHO)(NHS)(H)	S(CC3)(NCH)(O)	113.0960	0.000	1	113.0960	0.000	1	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CHHP)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CHHP)(NHS)(H)	S(CC3)(NCH)(O)	114.9550	0.901	2	114.9550	0.812	2	116.3133	7.636	38	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[5]H)(SCO)(H)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2Fe)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]C[5]H)(SCO)(H)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2Fe)(NHS)(H)	S(CC3)(NCH)(O)	118.7587	6.763	3	118.7587	45.736	3	118.7587	45.736	3	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2F)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2F)(NHS)(H)	S(CC3)(NCH)(O)	118.0720	0.000	1	118.0720	0.000	1	118.9083	6.202	7	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	S(CC3)(NCH)(O)	118.9222	2.997	5	118.9222	8.981	5	118.9083	6.202	7	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]S[6]2H)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]S[6]2H)(NHS)(H)	S(CC3)(NCH)(O)	119.6750	0.000	1	119.6750	0.000	1	118.9083	6.202	7	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:Si-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]SiH)(SCO)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]SiH)(SCO)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	S(CC3)(NCH)(O)	120.1260	0.000	1	120.1260	0.000	1	120.1260	0.000	1	116.9523	9.283	53	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:3:2:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:C-2:	C-4:N-3:O-1:	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	S(CC3)(NCH)(O)	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	S(CC3)(NCH)(O)	115.9720	0.000	1	115.9720	0.000	1	115.9720	0.000	1	115.9720	0.000	1	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:4:3:	3:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6]-3:N-3:O-1:	N(CC[6a]CC)(SC[6]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(NHS)	S(C[6]C[6]2)(NCH)(O)	N(CC[6a]CC)(SC[6]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(NHS)	S(C[6]C[6]2)(NCH)(O)	121.6550	0.000	1	121.6550	0.000	1	121.6550	0.000	1	121.6550	0.000	1	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:4:3:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	S(CC3)(NCH)(O)	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	S(CC3)(NCH)(O)	118.5000	4.496	2	118.5000	20.212	2	118.5000	20.212	2	118.3633	10.162	3	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	3:4:4:3:	4:3:1:	C-4:S-3:H-1:	C[6a]-3:C[5]-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]C[5]C)(SCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	S(CC3)(NCH)(O)	N(CC[6a]C[5]C)(SCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	S(CC3)(NCH)(O)	118.0900	0.000	1	118.0900	0.000	1	118.0900	0.000	1	118.3633	10.162	3	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:1:1:	4:3:1:	C-4:S-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(SCO)(H)	C(CC[6a]CO)(NHS)(H)2	S(CC3)(NCH)(O)	N(CCHH)(SCO)(H)	C(CC[6a]CO)(NHS)(H)2	S(CC3)(NCH)(O)	115.6850	0.000	1	115.6850	0.000	1	115.6850	0.000	1	115.6850	0.000	1	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:2:1:	4:3:1:	C-4:S-3:H-1:	C-4:N-3:C-2:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CC3)(NHS)(CN)(H)	S(CCFF)(NCH)(O)	N(CCCH)(SCO)(H)	C(CC3)(NHS)(CN)(H)	S(CCFF)(NCH)(O)	119.8130	0.000	1	119.8130	0.000	1	117.5247	4.002	7	117.5247	4.002	7	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:2:1:	4:3:1:	C-4:S-3:H-1:	C-4:N-3:C-2:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCHH)(NHS)(CC)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCHH)(NHS)(CC)(H)	S(CC3)(NCH)(O)	114.7880	0.000	1	114.7880	0.000	1	117.5247	4.002	7	117.5247	4.002	7	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:2:1:	4:3:1:	C-4:S-3:H-1:	C-4:N-3:C-2:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCHH)(NHS)(CN)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCHH)(NHS)(CN)(H)	S(CC3)(NCH)(O)	116.7155	0.012	2	116.7155	0.000	2	117.5247	4.002	7	117.5247	4.002	7	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:2:1:	4:3:1:	C-4:S-3:H-1:	C-4:N-3:C-2:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CC[6a]CH)(NHS)(CN)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CC[6a]CH)(NHS)(CN)(H)	S(CC3)(NCH)(O)	118.2137	2.068	3	118.2137	4.276	3	117.5247	4.002	7	117.5247	4.002	7	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CC3)(CCH)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CC3)(CCH)(NHS)(H)	S(CC3)(NCH)(O)	117.8160	0.000	1	117.8160	0.000	1	117.0317	0.421	7	117.0245	1.739	14	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CC3)(CHN)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CC3)(CHN)(NHS)(H)	S(CC3)(NCH)(O)	116.6150	1.168	2	116.6150	1.365	2	117.0317	0.421	7	117.0245	1.739	14	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CC3)(COO)(NHS)(H)	S(CC[6a]HH)(NCH)(O)	N(CCCH)(SCO)(H)	C(CC3)(COO)(NHS)(H)	S(CC[6a]HH)(NCH)(O)	117.0993	0.283	3	117.0993	0.080	3	117.0317	0.421	7	117.0245	1.739	14	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CF3)(CCH)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CF3)(CCH)(NHS)(H)	S(CC3)(NCH)(O)	116.8780	0.000	1	116.8780	0.000	1	117.0317	0.421	7	117.0245	1.739	14	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	S(CC3)(NCH)(O)	116.2830	0.517	3	116.2830	0.267	3	116.2830	0.267	3	117.0245	1.739	14	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	S(CC3)(NCH)(O)	119.3040	1.441	2	119.3040	2.077	2	117.5680	5.572	4	117.0245	1.739	14	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NHS)(H)	S(CC3)(NCH)(O)	114.6950	0.000	1	114.6950	0.000	1	117.5680	5.572	4	117.0245	1.739	14	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:3:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NHS)(H)	S(CC3)(NCH)(O)	116.9690	0.000	1	116.9690	0.000	1	117.5680	5.572	4	117.0245	1.739	14	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCCH)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCCH)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	118.3550	0.000	1	118.3550	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCCH)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCCH)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	118.0690	0.000	1	118.0690	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCCH)(CH3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCCH)(CH3)(NHS)(H)	S(CC3)(NCH)(O)	115.8440	0.000	1	115.8440	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCFF)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCFF)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	119.0720	0.000	1	119.0720	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCFF)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCFF)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	114.8070	0.000	1	114.8070	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCHH)(CC3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCHH)(CC3)(NHS)(H)	S(CC3)(NCH)(O)	117.4470	0.000	1	117.4470	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCHH)(CH3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCHH)(CH3)(NHS)(H)	S(CC3)(NCH)(O)	116.7890	0.000	1	116.7890	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCHH)2(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCHH)2(NHS)(H)	S(CC3)(NCH)(O)	118.4430	0.000	1	118.4430	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCHN)(CC3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCHN)(CC3)(NHS)(H)	S(CC3)(NCH)(O)	118.6245	0.196	2	118.6245	0.038	2	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCHN)(CFFS)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCHN)(CFFS)(NHS)(H)	S(CC3)(NCH)(O)	118.9130	0.636	2	118.9130	0.405	2	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CCHO)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CCHO)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	118.3910	0.000	1	118.3910	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CC[6a]CF)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CC[6a]CF)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	121.8160	0.000	1	121.8160	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	116.7200	0.000	1	116.7200	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CC[6a]HH)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CC[6a]HH)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	115.5600	0.000	1	115.5600	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CClCC)(CCHO)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CClCC)(CCHO)(NHS)(H)	S(CC3)(NCH)(O)	119.8720	0.974	2	119.8720	0.949	2	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(SCO)(H)	C(CHHP)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CCCH)(SCO)(H)	C(CHHP)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	118.6300	0.000	1	118.6300	0.000	1	118.1454	2.847	19	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]2H)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]2H)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	118.3220	0.000	1	118.3220	0.000	1	118.3730	1.565	5	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	S(CC3)(NCH)(O)	119.9860	0.000	1	119.9860	0.000	1	118.3730	1.565	5	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	118.6060	0.000	1	118.6060	0.000	1	118.3730	1.565	5	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHN)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHN)(NHS)(H)	S(CC3)(NCH)(O)	116.4780	0.000	1	116.4780	0.000	1	118.3730	1.565	5	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CF3)(NHS)(H)	S(CC3)(NCH)(O)	118.4730	0.000	1	118.4730	0.000	1	118.3730	1.565	5	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCCH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCCH)(NHS)(H)	S(CC3)(NCH)(O)	118.5100	0.000	1	118.5100	0.000	1	118.5110	0.581	5	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCFF)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCFF)(NHS)(H)	S(CC3)(NCH)(O)	118.2585	1.155	2	118.2585	1.333	2	118.5110	0.581	5	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	S(CC3)(NCH)(O)	118.1570	0.000	1	118.1570	0.000	1	118.5110	0.581	5	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	S(CC3)(NCH)(O)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	S(CC3)(NCH)(O)	119.3710	0.000	1	119.3710	0.000	1	118.5110	0.581	5	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:1:	4:3:1:	C-4:S-3:H-1:	Si-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CSiCH)(SCO)(H)	C(SiC[6a]CC)(CC3)(NHS)(H)	S(CC3)(NCH)(O)	N(CSiCH)(SCO)(H)	C(SiC[6a]CC)(CC3)(NHS)(H)	S(CC3)(NCH)(O)	117.8640	0.000	1	117.8640	0.000	1	117.8640	0.000	1	118.2349	2.089	30	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:2:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:N-3:C-2:	C-4:N-3:O-1:	N(CC3)(SCO)(H)	C(CF3)(CH3)(NHS)(CN)	S(CC3)(NCH)(O)	N(CC3)(SCO)(H)	C(CF3)(CH3)(NHS)(CN)	S(CC3)(NCH)(O)	119.1380	0.000	1	119.1380	0.000	1	119.1380	0.000	1	119.1380	0.000	1	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:3:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(SCO)(H)	C(CCHH)2(CCH)(NHS)	S(CC3)(NCH)(O)	N(CC3)(SCO)(H)	C(CCHH)2(CCH)(NHS)	S(CC3)(NCH)(O)	118.2770	0.000	1	118.2770	0.000	1	120.2123	2.900	3	120.2123	2.900	3	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:3:3:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(SCO)(H)	C(CHHN)(CF3)(CCH)(NHS)	S(CC3)(NCH)(O)	N(CC3)(SCO)(H)	C(CHHN)(CF3)(CCH)(NHS)	S(CC3)(NCH)(O)	121.1800	0.426	2	121.1800	0.181	2	120.2123	2.900	3	120.2123	2.900	3	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:4:3:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(SCO)(H)	C(CCCH)(CCHO)(CH3)(NHS)	S(CC3)(NCH)(O)	N(CC3)(SCO)(H)	C(CCCH)(CCHO)(CH3)(NHS)	S(CC3)(NCH)(O)	122.7030	0.000	1	122.7030	0.000	1	121.2480	0.997	5	121.2480	0.997	5	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:4:3:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(SCO)(H)	C(CCCH)(CF3)(CH3)(NHS)	S(CC3)(NCH)(O)	N(CC3)(SCO)(H)	C(CCCH)(CF3)(CH3)(NHS)	S(CC3)(NCH)(O)	121.1465	0.985	2	121.1465	0.970	2	121.2480	0.997	5	121.2480	0.997	5	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:4:3:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(SCO)(H)	C(CCHH)(CF3)(CH3)(NHS)	S(CC3)(NCH)(O)	N(CC3)(SCO)(H)	C(CCHH)(CF3)(CH3)(NHS)	S(CC3)(NCH)(O)	120.8410	0.000	1	120.8410	0.000	1	121.2480	0.997	5	121.2480	0.997	5	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:4:3:	4:3:1:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(SCO)(H)	C(CC[6a]CH)(CF3)(CH3)(NHS)	S(CC3)(NCH)(O)	N(CC3)(SCO)(H)	C(CC[6a]CH)(CF3)(CH3)(NHS)	S(CC3)(NCH)(O)	120.4030	0.000	1	120.4030	0.000	1	121.2480	0.997	5	121.2480	0.997	5	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:3:1:	4:4:4:3:	4:3:2:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:N-2:	N(CC3)(SCN)(H)	C(CH3)3(NHS)	S(CH3)(NCH)(NC)	N(CC3)(SCN)(H)	C(CH3)3(NHS)	S(CH3)(NCH)(NC)	119.6180	0.000	1	119.6180	0.000	1	119.6180	0.000	1	119.6180	0.000	1	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:S-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(SNN)	C(NCS)(H)3	S(NCC)3	N(CH3)2(SNN)	C(NCS)(H)3	S(NCC)3	116.7840	4.662	55	116.7840	21.732	55	116.7840	21.732	55	116.7840	21.732	55	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	3:4:1:	C[5]-4:C-4:S-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	C(NC[5]S)(H)3	S(NC[5]C)(CC3)(O)	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	C(NC[5]S)(H)3	S(NC[5]C)(CC3)(O)	121.7860	0.000	1	121.7860	0.000	1	121.7860	0.000	1	121.7860	0.000	1	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:S-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(SCO)	C(NCS)(H)3	S(CC3)(NCC)(O)	N(CCCH)(CH3)(SCO)	C(NCS)(H)3	S(CC3)(NCC)(O)	120.2260	0.140	3	120.2260	0.020	3	119.6464	0.643	5	119.6464	0.643	5	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:S-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CH3)(SCO)	C(NCS)(H)3	S(CC3)(NCC)(O)	N(CC[6a]2H)(CH3)(SCO)	C(NCS)(H)3	S(CC3)(NCC)(O)	118.6930	0.000	1	118.6930	0.000	1	119.6464	0.643	5	119.6464	0.643	5	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:S-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CH3)(SCO)	C(NCS)(H)3	S(CC3)(NCC)(O)	N(CC[6a]CH)(CH3)(SCO)	C(NCS)(H)3	S(CC3)(NCC)(O)	118.8610	0.000	1	118.8610	0.000	1	119.6464	0.643	5	119.6464	0.643	5	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:4:1:	C[5]-4:C-4:S-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CCHH)(SCO)	C(NC[5]S)(CCH)(H)2	S(NC[5]C)(CC3)(O)	N(C[5]C[5]2H)(CCHH)(SCO)	C(NC[5]S)(CCH)(H)2	S(NC[5]C)(CC3)(O)	116.2880	0.000	1	116.2880	0.000	1	116.2880	0.000	1	115.5770	1.011	2	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:4:1:	C[6]-4:C-4:S-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6]C[5a,6]C[6]H)(CCHH)(SCO)	C(NC[6]S)(CCH)(H)2	S(NC[6]C)(CC3)(O)	N(C[6]C[5a,6]C[6]H)(CCHH)(SCO)	C(NC[6]S)(CCH)(H)2	S(NC[6]C)(CC3)(O)	114.8660	0.000	1	114.8660	0.000	1	114.8660	0.000	1	115.5770	1.011	2	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:S-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CC[6a]HH)(SCO)	C(C[6a]C[6a,6a]2)(NCS)(H)2	S(CC3)(NCC)(O)	N(CC[6a]2H)(CC[6a]HH)(SCO)	C(C[6a]C[6a,6a]2)(NCS)(H)2	S(CC3)(NCC)(O)	112.8690	0.000	1	112.8690	0.000	1	115.0600	2.332	4	115.8718	5.044	5	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:S-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(SCO)	C(C[6a]C[6a]2)(NCS)(H)2	S(CC3)(NCC)(O)	N(CC[6a]HH)(CCCH)(SCO)	C(C[6a]C[6a]2)(NCS)(H)2	S(CC3)(NCC)(O)	115.7903	0.546	3	115.7903	0.298	3	115.0600	2.332	4	115.8718	5.044	5	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	4:3:1:	P-4:C-4:S-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(PC[6a]2Pd)(CC[6a]HH)(SCO)	C(C[6a]C[6a]2)(NPS)(H)2	S(CC3)(NCP)(O)	N(PC[6a]2Pd)(CC[6a]HH)(SCO)	C(C[6a]C[6a]2)(NPS)(H)2	S(CC3)(NCP)(O)	119.1190	0.000	1	119.1190	0.000	1	119.1190	0.000	1	115.8718	5.044	5	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:S-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CC[6a]HH)(SCO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCS)(H)	S(CC3)(NCC)(O)	N(CC[6a]2H)(CC[6a]HH)(SCO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCS)(H)	S(CC3)(NCC)(O)	115.1500	0.000	1	115.1500	0.000	1	114.4975	0.852	2	114.4975	0.852	2	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:S-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CH3)(SCO)	C(C[6a]C[6a]2)2(NCS)(H)	S(CC3)(NCC)(O)	N(CC[6a]2H)(CH3)(SCO)	C(C[6a]C[6a]2)2(NCS)(H)	S(CC3)(NCC)(O)	113.8450	0.000	1	113.8450	0.000	1	114.4975	0.852	2	114.4975	0.852	2	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:S-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(SCO)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	S(CC3)(NCC)(O)	N(CC[6a]CH)(CCHH)(SCO)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	S(CC3)(NCC)(O)	119.7110	0.000	1	119.7110	0.000	1	116.4790	20.892	2	116.4790	20.892	2	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:S-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CH3)(SCO)	C(C[6a]C[6a]2)(CHHP)(NCS)(H)	S(CC3)(NCC)(O)	N(CC[6a]CH)(CH3)(SCO)	C(C[6a]C[6a]2)(CHHP)(NCS)(H)	S(CC3)(NCC)(O)	113.2470	0.000	1	113.2470	0.000	1	116.4790	20.892	2	116.4790	20.892	2	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:S-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(SCO)	C(CCHH)(NCS)(H)2	S(CC3)(NCC)(O)	N(CC[6a]CH)(CCHH)(SCO)	C(CCHH)(NCS)(H)2	S(CC3)(NCC)(O)	112.2710	0.000	1	112.2710	0.000	1	112.2710	0.000	1	112.2710	0.000	1	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:S-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(SCO)	C(CCCH)(CNO)(NCS)(H)	S(CC3)(NCC)(O)	N(CCCH)(CH3)(SCO)	C(CCCH)(CNO)(NCS)(H)	S(CC3)(NCC)(O)	112.5870	0.709	2	112.5870	0.502	2	113.5377	2.962	3	113.5377	2.962	3	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:S-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(SCO)	C(CC[6a]HH)(CNO)(NCS)(H)	S(CC3)(NCC)(O)	N(CCCH)(CH3)(SCO)	C(CC[6a]HH)(CNO)(NCS)(H)	S(CC3)(NCC)(O)	115.4390	0.000	1	115.4390	0.000	1	113.5377	2.962	3	113.5377	2.962	3	117.2590	11.057	228	117.2590	11.057	228
956	490	887	0:SP3_SP3_SP3	N	C	S	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:S-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(SCO)	C(CC[5]HH)(CHHO)(NCS)(H)	S(CC3)(NCC)(O)	N(CC[6a]HH)(CCCH)(SCO)	C(CC[5]HH)(CHHO)(NCS)(H)	S(CC3)(NCC)(O)	112.5030	0.913	3	112.5030	0.834	3	112.5030	0.834	3	112.5030	0.834	3	117.2590	11.057	228	117.2590	11.057	228
956	490	892	0:SP3_SP3_SP3	N	C	N	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NH3)	C(NCN)(H)3	N(NCC)(H)3	N(CH3)2(NH3)	C(NCN)(H)3	N(NCC)(H)3	107.7920	0.245	2	107.7920	0.060	2	107.7920	0.060	2	107.7920	0.060	2	108.2853	0.350	4	108.2853	0.350	4
956	490	892	0:SP3_SP3_SP3	N	C	N	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)2(NH3)	C(C[6a]C[6a]2)(NCN)(H)2	N(NCC)(H)3	N(CC[6a]HH)2(NH3)	C(C[6a]C[6a]2)(NCN)(H)2	N(NCC)(H)3	108.7785	0.129	2	108.7785	0.017	2	108.7785	0.017	2	108.7785	0.017	2	108.2853	0.350	4	108.2853	0.350	4
956	490	893	0:SP2_SP2_SP3	N	C	O	2:4:3:	4:3:2:1:	3:3:	O-2:C-4:C-3:	C-4:N-3:O-2:H-1:	C[6a]-3:N-3:	N(OC[6a])(CCHO)(CCO)	C(CCHH)(NCO)(OH)(H)	O(C[6a]C[6a]2)(NCC)	N(OC[6a])(CCHO)(CCO)	C(CCHH)(NCO)(OH)(H)	O(C[6a]C[6a]2)(NCC)	113.6380	0.000	1	113.6380	0.000	1	113.6380	0.000	1	113.6380	0.000	1	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	3:4:2:	3:3:3:1:	3:3:	C[6a]-3:C-4:O-2:	C[6a]-3:C-3:N-3:H-1:	B-3:N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	O(BC[6a]C)(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	O(BC[6a]C)(NC[6a]C)	107.1980	0.000	1	107.1980	0.000	1	107.1980	0.000	1	107.1980	0.000	1	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	4:2:1:	3:4:4:3:	3:3:	C-4:O-2:H-1:	C-3:C-4:C-4:N-3:	C-3:N-3:	N(CC3)(OC)(H)	C(CC[6a]N)(CH3)2(NHO)	O(CCN)(NCH)	N(CC3)(OC)(H)	C(CC[6a]N)(CH3)2(NHO)	O(CCN)(NCH)	109.5820	0.000	1	109.5820	0.000	1	109.5820	0.000	1	109.5820	0.000	1	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CCO)(OC)	C(NCO)(H)3	O(CCO)(NCC)	N(CH3)(CCO)(OC)	C(NCO)(H)3	O(CCO)(NCC)	114.4600	0.000	1	114.4600	0.000	1	114.5115	0.005	2	114.5115	0.005	2	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CNO)(OC)	C(NCO)(H)3	O(CCO)(NCC)	N(CH3)(CNO)(OC)	C(NCO)(H)3	O(CCO)(NCC)	114.5630	0.000	1	114.5630	0.000	1	114.5115	0.005	2	114.5115	0.005	2	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CC[6a]CH)(CH3)(OC)	C(NCO)(H)3	O(CC[6a]O)(NCC)	N(CC[6a]CH)(CH3)(OC)	C(NCO)(H)3	O(CC[6a]O)(NCC)	104.6490	0.000	1	104.6490	0.000	1	104.3700	1.058	5	104.3700	1.058	5	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(OC)	C(NCO)(H)3	O(CCN)(NCC)	N(CH3)2(OC)	C(NCO)(H)3	O(CCN)(NCC)	104.3003	1.174	4	104.3003	1.378	4	104.3700	1.058	5	104.3700	1.058	5	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:	N(CC[6a]HH)(CCCH)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CCO)(NCC)	N(CC[6a]HH)(CCCH)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CCO)(NCC)	107.0760	0.000	1	107.0760	0.000	1	104.7846	2.189	5	104.7846	2.189	5	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:	N(CC[6a]HH)2(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CCN)(NCC)	N(CC[6a]HH)2(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CCN)(NCC)	104.2117	0.855	4	104.2117	0.731	4	104.7846	2.189	5	104.7846	2.189	5	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	4:4:2:	3:4:3:1:	3:3:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:	N(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(CCHN)(NCO)(H)	O(CC[6a]O)(NCC)	N(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(CCHN)(NCO)(H)	O(CC[6a]O)(NCC)	101.8380	0.000	1	101.8380	0.000	1	101.8380	0.000	1	101.8380	0.000	1	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C-3:N-3:	N(CCHH)2(OC)	C(CH3)(NCO)(H)2	O(CCN)(NCC)	N(CCHH)2(OC)	C(CH3)(NCO)(H)2	O(CCN)(NCC)	103.9165	1.044	2	103.9165	1.091	2	103.9165	1.091	2	103.9165	1.091	2	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP2_SP3	N	C	O	4:4:2:	4:4:3:1:	3:3:	C-4:C-4:O-2:	C-4:C-4:N-3:H-1:	C-3:N-3:	N(CC[6a]HH)(CCCH)(OC)	C(CH3)2(NCO)(H)	O(CCO)(NCC)	N(CC[6a]HH)(CCCH)(OC)	C(CH3)2(NCO)(H)	O(CCO)(NCC)	107.2460	0.000	1	107.2460	0.000	1	107.2460	0.000	1	107.2460	0.000	1	106.4279	15.352	19	106.4279	15.352	19
956	490	893	0:SP2_SP3_SP3	N	C	O	3:4:2:	3:1:1:1:	3:4:	C[5]-3:C-4:O-2:	N-3:H-1:H-1:H-1:	N-3:C-4:	N(C[5]C[5]O[5])(CH3)(OC)	C(NC[5]O)(H)3	O(NC[5]C)(CH3)	N(C[5]C[5]O[5])(CH3)(OC)	C(NC[5]O)(H)3	O(NC[5]C)(CH3)	116.5980	0.069	2	116.5980	0.005	2	116.5980	0.005	2	116.5980	0.005	2	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CC[4]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CC[4]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	115.6930	0.520	2	115.6930	0.271	2	115.1241	1.284	9	115.1241	1.284	9	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	116.0917	0.878	3	116.0917	0.771	3	115.1241	1.284	9	115.1241	1.284	9	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CC[6]H)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CC[6]H)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	113.3360	0.000	1	113.3360	0.000	1	115.1241	1.284	9	115.1241	1.284	9	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CC[6]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CC[6]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	114.6360	0.000	1	114.6360	0.000	1	115.1241	1.284	9	115.1241	1.284	9	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CC[6a]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CC[6a]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	114.2420	0.124	2	114.2420	0.015	2	115.1241	1.284	9	115.1241	1.284	9	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	3:4:2:	3:3:4:1:	4:3:	C[6a]-3:C-4:O-2:	C[6a]-3:N-3:C-4:H-1:	C-4:N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	O(CC[6a]CH)(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	O(CC[6a]CH)(NC[6a]C)	107.6790	0.000	1	107.6790	0.000	1	107.6790	0.000	1	107.6790	0.000	1	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	3:4:2:	3:4:3:1:	3:4:	C[6a]-3:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	N-3:C-4:	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(CC[6a]CC)(NC[6a]O)(H)	O(NC[6a]C)(CCHH)	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(CC[6a]CC)(NC[6a]O)(H)	O(NC[6a]C)(CCHH)	107.7640	0.000	1	107.7640	0.000	1	107.7640	0.000	1	107.7640	0.000	1	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	3:4:2:	3:4:4:4:	3:1:	C[5a]-3:C-4:O-2:	N-3:C-4:C-4:C-4:	N-3:H-1:	N(C[5a]C[5a]2)(CC3)(OH)	C(NC[5a]O)(CH3)3	O(NC[5a]C)(H)	N(C[5a]C[5a]2)(CC3)(OH)	C(NC[5a]O)(CH3)3	O(NC[5a]C)(H)	107.2345	0.012	2	107.2345	0.000	2	107.2345	0.000	2	107.2101	0.310	9	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	3:4:2:	3:4:4:4:	3:1:	C[6a]-3:C-4:O-2:	N-3:C-4:C-4:C-4:	N-3:H-1:	N(C[6a]C[6a]2)(CC3)(OH)	C(NC[6a]O)(CH3)3	O(NC[6a]C)(H)	N(C[6a]C[6a]2)(CC3)(OH)	C(NC[6a]O)(CH3)3	O(NC[6a]C)(H)	107.2031	0.643	7	107.2031	0.413	7	107.2031	0.413	7	107.2101	0.310	9	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:H-1:	C-3:C-4:N-3:H-1:	C-4:N-3:	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	O(CC[6a]HH)(NCH)	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	O(CC[6a]HH)(NCH)	107.3690	0.301	2	107.3690	0.091	2	107.3690	0.091	2	107.3690	0.091	2	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:2:2:	4:4:4:3:	4:3:	C-4:N-2:O-2:	C-4:C-4:C-4:N-3:	C-4:N-3:	N(CC3)(NO)(OC)	C(CCCN)(CH3)2(NNO)	O(CH3)(NCN)	N(CC3)(NO)(OC)	C(CCCN)(CH3)2(NNO)	O(CH3)(NCN)	117.3600	0.000	1	117.3600	0.000	1	117.3600	0.000	1	117.3600	0.000	1	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	N-3:H-1:	N(CH3)(CCO)(OH)	C(NCO)(H)3	O(NCC)(H)	N(CH3)(CCO)(OH)	C(NCO)(H)3	O(NCC)(H)	114.7870	0.000	1	114.7870	0.000	1	114.7870	0.000	1	114.7870	0.000	1	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CH3)(CCC)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CH3)(CCC)(OC)	C(NCO)(H)3	O(CH3)(NCC)	111.8840	0.000	1	111.8840	0.000	1	113.2503	5.791	11	113.2503	5.791	11	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CH3)(CCO)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CH3)(CCO)(OC)	C(NCO)(H)3	O(CH3)(NCC)	114.4345	0.847	8	114.4345	0.718	8	113.2503	5.791	11	113.2503	5.791	11	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CH3)(CNO)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CH3)(CNO)(OC)	C(NCO)(H)3	O(CH3)(NCC)	109.1965	2.633	2	109.1965	6.930	2	113.2503	5.791	11	113.2503	5.791	11	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:3:2:	3:3:1:1:	3:1:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	N-3:H-1:	N(CCHH)(CCO)(OH)	C(CNO)(NCO)(H)2	O(NCC)(H)	N(CCHH)(CCO)(OH)	C(CNO)(NCO)(H)2	O(NCC)(H)	114.1172	0.283	4	114.1172	0.080	4	113.9562	0.171	6	114.1854	0.502	8	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:3:2:	3:3:1:1:	3:1:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	N-3:H-1:	N(CCHH)(CCO)(OH)	C(COO)(NCO)(H)2	O(NCC)(H)	N(CCHH)(CCO)(OH)	C(COO)(NCO)(H)2	O(NCC)(H)	113.6340	0.553	2	113.6340	0.306	2	113.9562	0.171	6	114.1854	0.502	8	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:3:2:	3:3:1:1:	3:1:	C-4:C-3:O-2:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:	N(CC[6a]HH)(CC[6a]O)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	N(CC[6a]HH)(CC[6a]O)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	114.8730	1.182	2	114.8730	1.398	2	114.8730	1.398	2	114.1854	0.502	8	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:3:2:	3:4:3:1:	3:1:	C-4:C-3:O-2:	C[5a]-3:C-4:N-3:H-1:	N-3:H-1:	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	O(NCC)(H)	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	O(NCC)(H)	112.2140	0.000	1	112.2140	0.000	1	113.7017	1.711	3	113.7017	1.711	3	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP2_SP3_SP3	N	C	O	4:3:2:	3:4:3:1:	3:1:	C-4:C-3:O-2:	C[5a]-3:C-4:N-3:H-1:	N-3:H-1:	N(CC[5a]CH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	O(NCC)(H)	N(CC[5a]CH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	O(NCC)(H)	114.4455	0.320	2	114.4455	0.103	2	113.7017	1.711	3	113.7017	1.711	3	112.4349	12.454	48	112.4349	12.454	48
956	490	893	0:SP3_SP2_SP3	N	C	O	3:4:2:	3:3:3:1:	3:3:	C[6a]-3:C-4:O-2:	C[6a]-3:C-3:N-3:H-1:	B-3:N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	O(BC[6a]C)(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	O(BC[6a]C)(NC[6a]C)	106.9370	3.514	2	106.9370	12.350	2	106.9370	12.350	2	106.9370	12.350	2	105.4491	5.717	14	105.4491	5.717	14
956	490	893	0:SP3_SP2_SP3	N	C	O	4:2:1:	4:4:3:3:	3:3:	C-4:O-2:H-1:	C-4:C-4:C-3:N-3:	C-3:N-3:	N(CC3)(OC)(H)	C(CH3)2(CCN)(NHO)	O(CCN)(NCH)	N(CC3)(OC)(H)	C(CH3)2(CCN)(NHO)	O(CCN)(NCH)	105.5740	0.000	1	105.5740	0.000	1	105.5740	0.000	1	105.5740	0.000	1	105.4491	5.717	14	105.4491	5.717	14
956	490	893	0:SP3_SP2_SP3	N	C	O	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:O-2:	B[5,5]-4:N-3:H-1:H-1:	C-3:N-3:	N(CB[5,5]HH)(COO)(OC)	C(B[5,5]N[5,5]O[5]2)(NCO)(H)2	O(COO)(NCC)	N(CB[5,5]HH)(COO)(OC)	C(B[5,5]N[5,5]O[5]2)(NCO)(H)2	O(COO)(NCC)	107.6930	0.000	1	107.6930	0.000	1	107.6930	0.000	1	107.6930	0.000	1	105.4491	5.717	14	105.4491	5.717	14
956	490	893	0:SP3_SP2_SP3	N	C	O	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:	N(CC[6a]CH)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CC[5,5,6]O)(NCC)	N(CC[6a]CH)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CC[5,5,6]O)(NCC)	102.2990	0.000	1	102.2990	0.000	1	103.1607	1.733	3	103.1607	1.733	3	105.4491	5.717	14	105.4491	5.717	14
956	490	893	0:SP3_SP2_SP3	N	C	O	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:	N(CC[6a]HH)2(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CCN)(NCC)	N(CC[6a]HH)2(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CCN)(NCC)	103.5915	1.534	2	103.5915	2.352	2	103.1607	1.733	3	103.1607	1.733	3	105.4491	5.717	14	105.4491	5.717	14
956	490	893	0:SP3_SP2_SP3	N	C	O	4:4:2:	3:3:2:1:	3:3:	C-4:C-4:O-2:	C[6a]-3:N-3:C-2:H-1:	C-3:N-3:	N(CC[6a]CH)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NCO)(CC)(H)	O(CC[5,5,6]O)(NCC)	N(CC[6a]CH)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NCO)(CC)(H)	O(CC[5,5,6]O)(NCC)	106.4060	0.000	1	106.4060	0.000	1	106.4060	0.000	1	106.4060	0.000	1	105.4491	5.717	14	105.4491	5.717	14
956	490	893	0:SP3_SP2_SP3	N	C	O	4:4:2:	3:3:3:1:	3:3:	C-4:C-4:O-2:	C[6a]-3:C-3:N-3:H-1:	B-3:N-3:	N(CC[6a]CH)(CC3)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	O(BC[6a]C)(NCC)	N(CC[6a]CH)(CC3)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	O(BC[6a]C)(NCC)	108.7100	1.380	2	108.7100	1.905	2	108.7100	1.905	2	108.7100	1.905	2	105.4491	5.717	14	105.4491	5.717	14
956	490	893	0:SP3_SP2_SP3	N	C	O	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C-3:N-3:	N(CCHH)2(OC)	C(CH3)(NCO)(H)2	O(CCN)(NCC)	N(CCHH)2(OC)	C(CH3)(NCO)(H)2	O(CCN)(NCC)	104.0240	0.528	2	104.0240	0.278	2	104.0240	0.278	2	104.0240	0.278	2	105.4491	5.717	14	105.4491	5.717	14
956	490	893	0:SP3_SP2_SP3	N	C	O	4:4:2:	4:4:4:3:	3:3:	C-4:C-4:O-2:	C-4:C-4:C-4:N-3:	B-3:N-3:	N(CC[6a]CH)(CC3)(OB)	C(CH3)3(NCO)	O(BC[6a]C)(NCC)	N(CC[6a]CH)(CC3)(OB)	C(CH3)3(NCO)	O(BC[6a]C)(NCC)	103.8950	0.249	2	103.8950	0.062	2	103.8950	0.062	2	103.8950	0.062	2	105.4491	5.717	14	105.4491	5.717	14
956	490	893	0:SP3_SP3_SP3	N	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:	N(OC[5])(CCHH)(H)	C(CCHH)(NHO)(H)2	O(C[5]C[5]O[5]H)(NCH)	N(OC[5])(CCHH)(H)	C(CCHH)(NHO)(H)2	O(C[5]C[5]O[5]H)(NCH)	107.6290	0.000	1	107.6290	0.000	1	107.6290	0.000	1	107.6290	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	2:4:4:	3:1:1:1:	4:3:	O-2:C-4:C-4:	N-3:H-1:H-1:H-1:	Si[5]-4:N-3:	N(OSi[5])(CH3)2	C(NCO)(H)3	O(Si[5]C[5]2O)(NCC)	N(OSi[5])(CH3)2	C(NCO)(H)3	O(Si[5]C[5]2O)(NCC)	105.3170	0.418	4	105.3170	0.175	4	105.3170	0.175	4	105.3170	0.175	4	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CC[3,5]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CC[3,5]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	113.5060	0.000	1	113.5060	0.000	1	114.2958	1.246	5	114.2958	1.246	5	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CC[3]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CC[3]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	114.1505	0.559	2	114.1505	0.313	2	114.2958	1.246	5	114.2958	1.246	5	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	114.8360	1.850	2	114.8360	3.422	2	114.2958	1.246	5	114.2958	1.246	5	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:3:3:1:	3:4:	C[6a]-3:C-4:O-2:	C[6a]-3:C-3:N-3:H-1:	N-3:Si-4:	N(C[6a]C[6a]2)(CC[6a]CH)(OSi)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	O(NC[6a]C)(SiC3)	N(C[6a]C[6a]2)(CC[6a]CH)(OSi)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	O(NC[6a]C)(SiC3)	107.5040	0.000	1	107.5040	0.000	1	107.5040	0.000	1	107.5040	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:3:4:1:	3:1:	C[6a]-3:C-4:O-2:	C-3:N-3:C-4:H-1:	N-3:H-1:	N(C[6a]C[6a]2)(CCCH)(OH)	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	O(NC[6a]C)(H)	N(C[6a]C[6a]2)(CCCH)(OH)	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	O(NC[6a]C)(H)	105.4380	0.000	1	105.4380	0.000	1	105.4380	0.000	1	105.4380	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:3:4:1:	3:4:	C[6a]-3:C-4:O-2:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	O(NC[6a]C)(CCHO)	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	O(NC[6a]C)(CCHO)	108.7160	0.000	1	108.7160	0.000	1	108.7160	0.000	1	108.7160	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:3:4:1:	4:3:	C[6a]-3:C-4:O-2:	C[6a]-3:N-3:C-4:H-1:	C[5]-4:N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(OC[5])	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	O(C[5]C[5]O[5]H)(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(OC[5])	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	O(C[5]C[5]O[5]H)(NC[6a]C)	108.6410	0.000	1	108.6410	0.000	1	108.6410	0.000	1	108.6410	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:3:4:3:	3:1:	C[6a]-3:C-4:O-2:	C[6a]-3:N-3:C-4:C-3:	N-3:H-1:	N(C[6a]C[6a]2)(CC[6a]CC)(OH)	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	O(NC[6a]C)(H)	N(C[6a]C[6a]2)(CC[6a]CC)(OH)	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	O(NC[6a]C)(H)	107.1970	0.000	1	107.1970	0.000	1	107.1970	0.000	1	107.1970	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:4:3:1:	3:1:	C[6a]-3:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:	N(C[6a]C[6a]2)(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]CH)(NC[6a]O)(H)	O(NC[6a]C)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]CH)(NC[6a]O)(H)	O(NC[6a]C)(H)	107.2940	0.000	1	107.2940	0.000	1	107.2940	0.000	1	107.2940	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:4:4:1:	3:1:	C[4a]-3:C-4:O-2:	N-3:C-4:C-4:H-1:	N-3:H-1:	N(C[4a]C[4a]2)(CCCH)(OH)	C(NC[4a]O)(CH3)2(H)	O(NC[4a]C)(H)	N(C[4a]C[4a]2)(CCCH)(OH)	C(NC[4a]O)(CH3)2(H)	O(NC[4a]C)(H)	116.9020	0.000	1	116.9020	0.000	1	116.9020	0.000	1	116.9020	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:4:4:4:	3:1:	C[5a]-3:C-4:O-2:	N-3:C-4:C-4:C-4:	N-3:H-1:	N(C[5a]C[5a]2)(CC3)(OH)	C(NC[5a]O)(CH3)3	O(NC[5a]C)(H)	N(C[5a]C[5a]2)(CC3)(OH)	C(NC[5a]O)(CH3)3	O(NC[5a]C)(H)	106.7420	0.000	1	106.7420	0.000	1	106.7420	0.000	1	107.0597	1.008	16	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:4:4:4:	3:1:	C[6a]-3:C-4:O-2:	N-3:C-4:C-4:C-4:	N-3:H-1:	N(C[6a]C[6a]2)(CC3)(OH)	C(NC[6a]O)(CH3)3	O(NC[6a]C)(H)	N(C[6a]C[6a]2)(CC3)(OH)	C(NC[6a]O)(CH3)3	O(NC[6a]C)(H)	107.0907	1.074	14	107.0907	1.154	14	107.0809	1.073	15	107.0597	1.008	16	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	3:4:2:	3:4:4:4:	3:1:	C[6a]-3:C-4:O-2:	N-3:C-4:C-4:C-4:	N-3:H-1:	N(C[6a]C[6a]N[6a])(CC3)(OH)	C(NC[6a]O)(CH3)3	O(NC[6a]C)(H)	N(C[6a]C[6a]N[6a])(CC3)(OH)	C(NC[6a]O)(CH3)3	O(NC[6a]C)(H)	106.9430	0.000	1	106.9430	0.000	1	107.0809	1.073	15	107.0597	1.008	16	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:H-1:	C-3:C-4:N-3:H-1:	C-4:N-3:	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	O(CC[6a]HH)(NCH)	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	O(CC[6a]HH)(NCH)	107.3310	0.000	1	107.3310	0.000	1	107.3310	0.000	1	107.3310	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:2:1:	3:4:4:3:	3:1:	C-4:O-2:H-1:	C-3:C-4:C-4:N-3:	N-3:H-1:	N(CC3)(OH)(H)	C(CC[6a]O)(CH3)2(NHO)	O(NCH)(H)	N(CC3)(OH)(H)	C(CC[6a]O)(CH3)2(NHO)	O(NCH)(H)	108.8130	0.000	1	108.8130	0.000	1	108.8130	0.000	1	108.8130	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:	N(CC[5]HH)(OC)(H)	C(C[5]C[5]N[5]H)(NHO)(H)2	O(CCHH)(NCH)	N(CC[5]HH)(OC)(H)	C(C[5]C[5]N[5]H)(NHO)(H)2	O(CCHH)(NCH)	108.2280	0.000	1	108.2280	0.000	1	108.2280	0.000	1	108.2280	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	N-3:H-1:	N(CCCH)(OH)(H)	C(CC[6a]HH)(CC[6]HN)(NHO)(H)	O(NCH)(H)	N(CCCH)(OH)(H)	C(CC[6a]HH)(CC[6]HN)(NHO)(H)	O(NCH)(H)	107.1780	0.000	1	107.1780	0.000	1	107.1780	0.000	1	107.1780	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:2:1:	4:4:4:3:	3:1:	C-4:O-2:H-1:	C-4:C-4:C-4:N-3:	N-3:H-1:	N(CC3)(OH)(H)	C(CC[5a]HO)(CF3)(CH3)(NHO)	O(NCH)(H)	N(CC3)(OH)(H)	C(CC[5a]HO)(CF3)(CH3)(NHO)	O(NCH)(H)	108.7900	0.000	1	108.7900	0.000	1	108.7900	0.000	1	108.7900	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	N-3:H-1:	N(CH3)(CNS)(OH)	C(NCO)(H)3	O(NCC)(H)	N(CH3)(CNS)(OH)	C(NCO)(H)3	O(NCC)(H)	111.2990	0.000	1	111.2990	0.000	1	111.2990	0.000	1	111.2990	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CH3)(CCO)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CH3)(CCO)(OC)	C(NCO)(H)3	O(CH3)(NCC)	113.4544	0.730	8	113.4544	0.533	8	113.2312	0.655	10	112.9673	1.355	11	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CH3)(CNO)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CH3)(CNO)(OC)	C(NCO)(H)3	O(CH3)(NCC)	112.3385	0.409	2	112.3385	0.168	2	113.2312	0.655	10	112.9673	1.355	11	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	P-4:N-3:	N(CH3)(COO)(OP)	C(NCO)(H)3	O(PC[6a]2O)(NCC)	N(CH3)(COO)(OP)	C(NCO)(H)3	O(PC[6a]2O)(NCC)	110.3280	0.000	1	110.3280	0.000	1	110.3280	0.000	1	112.9673	1.355	11	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	3:3:1:1:	4:3:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	C-4:N-3:	N(CCHH)(CCO)(OC)	C(CCC)(NCO)(H)2	O(CC[6a]HH)(NCC)	N(CCHH)(CCO)(OC)	C(CCC)(NCO)(H)2	O(CC[6a]HH)(NCC)	112.2930	0.000	1	112.2930	0.000	1	112.2930	0.000	1	113.8573	2.065	3	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	3:3:1:1:	4:3:	C-4:C-3:O-2:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:	N(CC[6a]HH)(CCO)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CC[6a]HH)(NCC)	N(CC[6a]HH)(CCO)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CC[6a]HH)(NCC)	115.1190	0.000	1	115.1190	0.000	1	114.6395	0.460	2	113.8573	2.065	3	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	3:3:1:1:	4:3:	C-4:C-3:O-2:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:	N(CC[6a]HH)(CNN)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CCHH)(NCC)	N(CC[6a]HH)(CNN)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	O(CCHH)(NCC)	114.1600	0.000	1	114.1600	0.000	1	114.6395	0.460	2	113.8573	2.065	3	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	3:3:3:2:	4:3:	C-4:C-3:O-2:	C[5a]-3:C-3:N-3:O-2:	C-4:N-3:	N(CC[5a]CO)(CCO)(OC)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	O(CH3)(NCC)	N(CC[5a]CO)(CCO)(OC)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	O(CH3)(NCC)	107.3880	0.000	1	107.3880	0.000	1	107.3880	0.000	1	107.3880	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	3:4:3:1:	3:1:	C-4:C-3:O-2:	C[5a]-3:C-4:N-3:H-1:	N-3:H-1:	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	O(NCC)(H)	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	O(NCC)(H)	112.5370	0.000	1	112.5370	0.000	1	112.5370	0.000	1	112.5370	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	3:4:3:1:	4:3:	C-4:C-3:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:	N(CC[6a]CH)(CCO)(OC)	C(C[6a]C[6a]2)(CCHH)(NCO)(H)	O(CH3)(NCC)	N(CC[6a]CH)(CCO)(OC)	C(C[6a]C[6a]2)(CCHH)(NCO)(H)	O(CH3)(NCC)	111.1450	0.470	2	111.1450	0.220	2	111.1450	0.220	2	111.1450	0.220	2	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:3:2:	4:4:3:1:	4:3:	C-4:C-3:O-2:	C-4:C-4:N-3:H-1:	C-4:N-3:	N(CCCH)(COO)(OC)	C(CCHH)(CF3)(NCO)(H)	O(CC[6a]HH)(NCC)	N(CCCH)(COO)(OC)	C(CCHH)(CF3)(NCO)(H)	O(CC[6a]HH)(NCC)	115.0450	0.000	1	115.0450	0.000	1	115.0450	0.000	1	115.0450	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:1:1:1:	3:1:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	N-3:H-1:	N(CCHH)(CH3)(OH)	C(NCO)(H)3	O(NCC)(H)	N(CCHH)(CH3)(OH)	C(NCO)(H)3	O(NCC)(H)	106.1120	0.000	1	106.1120	0.000	1	106.1120	0.000	1	106.1120	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:	N(CCHH)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	N(CCHH)(CH3)(OC)	C(NCO)(H)3	O(CH3)(NCC)	106.7480	0.000	1	106.7480	0.000	1	106.7480	0.000	1	105.4304	1.175	26	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	Ge-4:N-3:	N(CH3)2(OGe)	C(NCO)(H)3	O(GeH3)(NCC)	N(CH3)2(OGe)	C(NCO)(H)3	O(GeH3)(NCC)	105.7370	0.000	1	105.7370	0.000	1	105.2103	0.234	9	105.4304	1.175	26	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	Ge-4:N-3:	N(CH3)2(OGe)	C(NCO)(H)3	O(GeO3)(NCC)	N(CH3)2(OGe)	C(NCO)(H)3	O(GeO3)(NCC)	105.1445	0.472	8	105.1445	0.222	8	105.2103	0.234	9	105.4304	1.175	26	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	Si-4:N-3:	N(CH3)2(OSi)	C(NCO)(H)3	O(SiC[6a]FF)(NCC)	N(CH3)2(OSi)	C(NCO)(H)3	O(SiC[6a]FF)(NCC)	106.7195	0.841	2	106.7195	0.707	2	105.4718	1.687	16	105.4304	1.175	26	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	Si-4:N-3:	N(CH3)2(OSi)	C(NCO)(H)3	O(SiCl3)(NCC)	N(CH3)2(OSi)	C(NCO)(H)3	O(SiCl3)(NCC)	104.5305	0.243	4	104.5305	0.059	4	105.4718	1.687	16	105.4304	1.175	26	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	Si-4:N-3:	N(CH3)2(OSi)	C(NCO)(H)3	O(SiClHH)(NCC)	N(CH3)2(OSi)	C(NCO)(H)3	O(SiClHH)(NCC)	108.0245	0.513	2	108.0245	0.263	2	105.4718	1.687	16	105.4304	1.175	26	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	Si-4:N-3:	N(CH3)2(OSi)	C(NCO)(H)3	O(SiO3)(NCC)	N(CH3)2(OSi)	C(NCO)(H)3	O(SiO3)(NCC)	104.9924	0.613	8	104.9924	0.376	8	105.4718	1.687	16	105.4304	1.175	26	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:2:1:1:	3:1:	C-4:C-4:O-2:	N-3:S-2:H-1:H-1:	N-3:H-1:	N(CHHS)2(OH)	C(NCO)(SC)(H)2	O(NCC)(H)	N(CHHS)2(OH)	C(NCO)(SC)(H)2	O(NCC)(H)	105.6865	2.859	2	105.6865	8.173	2	105.6865	8.173	2	105.6865	8.173	2	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:3:1:1:	3:1:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	106.4667	0.466	3	106.4667	0.217	3	105.6469	1.127	10	105.9832	1.928	13	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:3:1:1:	3:1:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	104.9810	1.231	4	104.9810	1.516	4	105.6469	1.127	10	105.9832	1.928	13	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:3:1:1:	3:1:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:	N(CC[6a]HH)(CCCH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	N(CC[6a]HH)(CCCH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	105.2080	0.000	1	105.2080	0.000	1	105.6469	1.127	10	105.9832	1.928	13	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:3:1:1:	3:1:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:	N(CC[6a]HH)(CC[5]CH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	N(CC[6a]HH)(CC[5]CH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	105.2710	0.000	1	105.2710	0.000	1	105.6469	1.127	10	105.9832	1.928	13	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:3:1:1:	3:1:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:	N(CC[6a]HH)(CC[6]CH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	N(CC[6a]HH)(CC[6]CH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	O(NCC)(H)	106.6660	0.000	1	106.6660	0.000	1	105.6469	1.127	10	105.9832	1.928	13	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:3:1:1:	3:1:	C[5]-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NC[5]O)(H)2	O(NC[5]C)(H)	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NC[5]O)(H)2	O(NC[5]C)(H)	105.3890	0.000	1	105.3890	0.000	1	105.9975	0.741	2	105.9832	1.928	13	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:3:1:1:	3:1:	C[5]-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NC[5]O)(H)2	O(NC[5]C)(H)	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NC[5]O)(H)2	O(NC[5]C)(H)	106.6060	0.000	1	106.6060	0.000	1	105.9975	0.741	2	105.9832	1.928	13	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:3:1:1:	3:1:	C[6]-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NC[6]O)(H)2	O(NC[6]C)(H)	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NC[6]O)(H)2	O(NC[6]C)(H)	109.3180	0.000	1	109.3180	0.000	1	109.3180	0.000	1	105.9832	1.928	13	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:3:1:1:	4:3:	C[5]-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:	N(C[5]C[5]2H)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NC[5]O)(H)2	O(CC[6a]HH)(NC[5]C)	N(C[5]C[5]2H)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NC[5]O)(H)2	O(CC[6a]HH)(NC[5]C)	105.4550	1.451	2	105.4550	2.105	2	105.4550	2.105	2	105.4550	2.105	2	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:3:2:1:	3:1:	C-4:C-4:O-2:	C[6a]-3:N-3:C-2:H-1:	N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(CN)(H)	O(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(CN)(H)	O(NCC)(H)	104.6110	0.000	1	104.6110	0.000	1	104.6110	0.000	1	104.6110	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:4:1:1:	3:1:	C[5]-4:C-4:O-2:	N-3:C-4:H-1:H-1:	N-3:H-1:	N(C[5]C[5]O[5]H)(CCHH)(OH)	C(NC[5]O)(CCHH)(H)2	O(NC[5]C)(H)	N(C[5]C[5]O[5]H)(CCHH)(OH)	C(NC[5]O)(CCHH)(H)2	O(NC[5]C)(H)	106.6780	0.000	1	106.6780	0.000	1	106.6780	0.000	1	106.6780	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:4:1:1:	3:4:	C[6]-4:C-4:O-2:	N-3:C-4:H-1:H-1:	N-3:C-4:	N(C[6]C[6]O[6]H)(CCHH)(OC)	C(NC[6]O)(CCHH)(H)2	O(NC[6]C)(CH3)	N(C[6]C[6]O[6]H)(CCHH)(OC)	C(NC[6]O)(CCHH)(H)2	O(NC[6]C)(CH3)	107.1950	0.000	1	107.1950	0.000	1	107.1950	0.000	1	107.1950	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:4:1:1:	4:3:	C[5]-4:C-4:O-2:	N-3:C-4:H-1:H-1:	C-4:N-3:	N(C[5]C[5]O[5]H)(CCHH)(OC)	C(NC[5]O)(CCHH)(H)2	O(CC[6a]HH)(NC[5]C)	N(C[5]C[5]O[5]H)(CCHH)(OC)	C(NC[5]O)(CCHH)(H)2	O(CC[6a]HH)(NC[5]C)	106.3510	0.000	1	106.3510	0.000	1	106.3510	0.000	1	106.3510	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:4:3:1:	3:1:	C-4:C-4:O-2:	C[5a]-3:C[5]-4:N-3:H-1:	N-3:H-1:	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	O(NCC)(H)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	O(NCC)(H)	108.1150	0.000	1	108.1150	0.000	1	107.3370	1.793	3	105.8163	1.805	10	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:4:3:1:	3:1:	C-4:C-4:O-2:	C[5a]-3:C[5]-4:N-3:H-1:	N-3:H-1:	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	O(NCC)(H)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	O(NCC)(H)	105.7910	0.000	1	105.7910	0.000	1	107.3370	1.793	3	105.8163	1.805	10	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:4:3:1:	3:1:	C-4:C-4:O-2:	C[5a]-3:C[5]-4:N-3:H-1:	N-3:H-1:	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	O(NCC)(H)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	O(NCC)(H)	108.1050	0.000	1	108.1050	0.000	1	107.3370	1.793	3	105.8163	1.805	10	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:4:3:1:	3:1:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	O(NCC)(H)	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	O(NCC)(H)	104.8000	0.585	4	104.8000	0.343	4	105.1646	0.459	7	105.8163	1.805	10	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:4:3:1:	3:1:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CCCH)(NCO)(H)	O(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CCCH)(NCO)(H)	O(NCC)(H)	105.9315	0.103	2	105.9315	0.011	2	105.1646	0.459	7	105.8163	1.805	10	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	3:4:3:1:	3:1:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]N[6a])(CHHN)(NCO)(H)	O(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]N[6a])(CHHN)(NCO)(H)	O(NCC)(H)	105.0890	0.000	1	105.0890	0.000	1	105.1646	0.459	7	105.8163	1.805	10	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:3:1:1:	3:1:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	N-3:H-1:	N(CCHH)(CH3)(OH)	C(CHHN)(NCO)(H)2	O(NCC)(H)	N(CCHH)(CH3)(OH)	C(CHHN)(NCO)(H)2	O(NCC)(H)	103.3560	0.000	1	103.3560	0.000	1	105.2774	0.971	7	105.2774	0.971	7	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:3:1:1:	3:1:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	N-3:H-1:	N(CCHH)2(OH)	C(CCHH)(NCO)(H)2	O(NCC)(H)	N(CCHH)2(OH)	C(CCHH)(NCO)(H)2	O(NCC)(H)	105.8560	0.042	2	105.8560	0.002	2	105.2774	0.971	7	105.2774	0.971	7	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:3:1:1:	3:1:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	N-3:H-1:	N(CCHH)2(OH)	C(CC[6a]HH)(NCO)(H)2	O(NCC)(H)	N(CCHH)2(OH)	C(CC[6a]HH)(NCO)(H)2	O(NCC)(H)	105.4685	0.662	4	105.4685	0.439	4	105.2774	0.971	7	105.2774	0.971	7	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:3:1:1:	3:4:	C[6]-4:C-4:O-2:	C-4:N-3:H-1:H-1:	N-3:C-4:	N(C[6]C[5a,6]C[6]H)(CCHH)(OC)	C(CC[6,6]HH)(NC[6]O)(H)2	O(NC[6]C)(CH3)	N(C[6]C[5a,6]C[6]H)(CCHH)(OC)	C(CC[6,6]HH)(NC[6]O)(H)2	O(NC[6]C)(CH3)	102.6270	0.000	1	102.6270	0.000	1	102.6270	0.000	1	102.6270	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:3:1:1:	4:3:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C-4:N-3:	N(CCHH)(CH3)(OC)	C(CCHH)(NCO)(H)2	O(CH3)(NCC)	N(CCHH)(CH3)(OC)	C(CCHH)(NCO)(H)2	O(CH3)(NCC)	105.7810	0.000	1	105.7810	0.000	1	105.7810	0.000	1	106.6595	1.544	2	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:3:1:1:	4:3:	S-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C-4:N-3:	N(SC[6a]OO)(CCHH)(OC)	C(CCHH)(NOS)(H)2	O(CHHO)(NCS)	N(SC[6a]OO)(CCHH)(OC)	C(CCHH)(NOS)(H)2	O(CHHO)(NCS)	107.5380	0.000	1	107.5380	0.000	1	107.5380	0.000	1	106.6595	1.544	2	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:3:2:1:	3:1:	C-4:C-4:O-2:	C[5]-4:N-3:C-2:H-1:	N-3:H-1:	N(CC[6a]HH)(CC[5]CH)(OH)	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	O(NCC)(H)	N(CC[6a]HH)(CC[5]CH)(OH)	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	O(NCC)(H)	105.9610	0.000	1	105.9610	0.000	1	105.9610	0.000	1	105.9610	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:3:3:1:	3:1:	C-4:C-4:O-2:	C-4:C-3:N-3:H-1:	N-3:H-1:	N(CC[6a]CH)(CCCH)(OH)	C(CCCH)(CCH)(NCO)(H)	O(NCC)(H)	N(CC[6a]CH)(CCCH)(OH)	C(CCCH)(CCH)(NCO)(H)	O(NCC)(H)	105.1070	0.000	1	105.1070	0.000	1	105.1070	0.000	1	105.1070	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:3:1:	3:1:	C-4:C-4:O-2:	C-4:C-4:N-3:H-1:	N-3:H-1:	N(CC[6a]CH)(CCCH)(OH)	C(CCCH)(CCHH)(NCO)(H)	O(NCC)(H)	N(CC[6a]CH)(CCCH)(OH)	C(CCCH)(CCHH)(NCO)(H)	O(NCC)(H)	107.1710	0.000	1	107.1710	0.000	1	106.6150	0.884	4	107.3940	3.697	5	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:3:1:	3:1:	C-4:C-4:O-2:	C-4:C-4:N-3:H-1:	N-3:H-1:	N(CC[6a]CH)(CCCH)(OH)	C(CCCH)2(NCO)(H)	O(NCC)(H)	N(CC[6a]CH)(CCCH)(OH)	C(CCCH)2(NCO)(H)	O(NCC)(H)	106.5930	0.000	1	106.5930	0.000	1	106.6150	0.884	4	107.3940	3.697	5	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:3:1:	3:1:	C-4:C-4:O-2:	C-4:C-4:N-3:H-1:	N-3:H-1:	N(CC[6a]CH)(CCCH)(OH)	C(CCHH)2(NCO)(H)	O(NCC)(H)	N(CC[6a]CH)(CCCH)(OH)	C(CCHH)2(NCO)(H)	O(NCC)(H)	105.2990	0.000	1	105.2990	0.000	1	106.6150	0.884	4	107.3940	3.697	5	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:3:1:	3:1:	C-4:C-4:O-2:	C-4:C-4:N-3:H-1:	N-3:H-1:	N(CC[6a]HH)(CCCH)(OH)	C(CCHN)(CH3)(NCO)(H)	O(NCC)(H)	N(CC[6a]HH)(CCCH)(OH)	C(CCHN)(CH3)(NCO)(H)	O(NCC)(H)	107.3970	0.000	1	107.3970	0.000	1	106.6150	0.884	4	107.3940	3.697	5	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:3:1:	3:1:	C-4:C-4:O-2:	C[6]-4:C-4:N-3:H-1:	N-3:H-1:	N(CC[6a]HH)(CC[6]CH)(OH)	C(C[6]C[6]2Cr)(CCCO)(NCO)(H)	O(NCC)(H)	N(CC[6a]HH)(CC[6]CH)(OH)	C(C[6]C[6]2Cr)(CCCO)(NCO)(H)	O(NCC)(H)	110.5100	0.000	1	110.5100	0.000	1	110.5100	0.000	1	107.3940	3.697	5	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:3:1:	4:3:	C-4:C-4:O-2:	C-4:P-4:N-3:H-1:	C-4:N-3:	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	O(CC[6]CH)(NCC)	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	O(CC[6]CH)(NCC)	108.2775	0.244	2	108.2775	0.060	2	107.6498	0.545	17	107.8063	0.954	18	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:3:1:	4:3:	C-4:C-4:O-2:	C-4:P-4:N-3:H-1:	C-4:N-3:	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	O(CC[6a]CH)(NCC)	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	O(CC[6a]CH)(NCC)	107.5661	0.745	15	107.5661	0.555	15	107.6498	0.545	17	107.8063	0.954	18	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:3:1:	4:3:	S-4:C-4:O-2:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:	N(SC[6a]OO)(CC[6]CH)(OC)	C(C[6]C[3,6]C[6]H)(CH3)(NOS)(H)	O(CH3)(NCS)	N(SC[6a]OO)(CC[6]CH)(OC)	C(C[6]C[3,6]C[6]H)(CH3)(NOS)(H)	O(CH3)(NCS)	110.4670	0.000	1	110.4670	0.000	1	110.4670	0.000	1	107.8063	0.954	18	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:3:3:	4:3:	C-4:C-4:O-2:	C-4:C-4:C-3:N-3:	C-4:N-3:	N(CCHP)(CC3)(OC)	C(CH3)2(COO)(NCO)	O(CC[6a]CH)(NCC)	N(CCHP)(CC3)(OC)	C(CH3)2(COO)(NCO)	O(CC[6a]CH)(NCC)	103.3430	0.000	1	103.3430	0.000	1	103.3430	0.000	1	103.3430	0.000	1	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:4:3:	4:3:	C-4:C-4:O-2:	C-4:C-4:C-4:N-3:	C-4:N-3:	N(CCHP)(CC3)(OC)	C(CH3)3(NCO)	O(CC[6]CH)(NCC)	N(CCHP)(CC3)(OC)	C(CH3)3(NCO)	O(CC[6]CH)(NCC)	104.5095	0.373	2	104.5095	0.139	2	106.3484	2.547	16	106.3484	2.547	16	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:4:3:	4:3:	C-4:C-4:O-2:	C-4:C-4:C-4:N-3:	C-4:N-3:	N(CCHP)(CC3)(OC)	C(CH3)3(NCO)	O(CC[6a]CH)(NCC)	N(CCHP)(CC3)(OC)	C(CH3)3(NCO)	O(CC[6a]CH)(NCC)	106.4853	1.521	11	106.4853	2.314	11	106.3484	2.547	16	106.3484	2.547	16	107.4099	8.526	168	107.4099	8.526	168
956	490	893	0:SP3_SP3_SP3	N	C	O	4:4:2:	4:4:4:3:	4:3:	C-4:C-4:O-2:	C-4:C-4:C-4:N-3:	C-4:N-3:	N(CCHP)(CC3)(OC)	C(CHHO)(CH3)2(NCO)	O(CC[6a]CH)(NCC)	N(CCHP)(CC3)(OC)	C(CHHO)(CH3)2(NCO)	O(CC[6a]CH)(NCC)	107.0723	1.787	3	107.0723	3.193	3	106.3484	2.547	16	106.3484	2.547	16	107.4099	8.526	168	107.4099	8.526	168
956	490	899	0:SP2_SP-NON_SP3	N	C	C	4:3:1:	3:1:1:1:	3:	C-4:C-3:C-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CCO)(C)	C(NCC)(H)3	C(NCC)	N(CH3)(CCO)(C)	C(NCC)(H)3	C(NCC)	137.0660	0.000	1	137.0660	0.000	1	137.0660	0.000	1	137.0660	0.000	1	137.0660	0.000	1	137.0660	0.000	1
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:1:	3:4:1:1:	3:3:3:	C[3]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCHH)(H)	C(NC[3]H)(CCHH)(H)2	C[3](C[3]C[3]N)2(NCH)	N(C[3]C[3]2)(CCHH)(H)	C(NC[3]H)(CCHH)(H)2	C[3](C[3]C[3]N)2(NCH)	122.0130	0.000	1	122.0130	0.000	1	122.0130	0.000	1	122.0130	0.000	1	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:1:	4:3:4:1:	3:3:3:	C[3]-3:C-4:H-1:	C-4:N-3:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)(H)	C(CC[6a]HH)(NC[3]H)(CHHO)(H)	C[3](C[3]C[3]N)2(NCH)	N(C[3]C[3]2)(CCCH)(H)	C(CC[6a]HH)(NC[3]H)(CHHO)(H)	C[3](C[3]C[3]N)2(NCH)	123.5630	0.000	2	123.5630	0.000	2	123.5630	0.000	2	123.5630	0.000	2	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:1:1:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCHH)(CH3)	C(NC[3]C)(H)3	C[3](C[3]C[3]N)2(NCC)	N(C[3]C[3]2)(CCHH)(CH3)	C(NC[3]C)(H)3	C[3](C[3]C[3]N)2(NCC)	120.3023	0.354	3	120.3023	0.125	3	120.2950	0.863	25	120.2950	0.863	25	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:1:1:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CH3)2	C(NC[3]C)(H)3	C[3](C[3]C[3]N)2(NCC)	N(C[3]C[3]2)(CH3)2	C(NC[3]C)(H)3	C[3](C[3]C[3]N)2(NCC)	120.2940	0.987	22	120.2940	0.975	22	120.2950	0.863	25	120.2950	0.863	25	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:1:1:1:	5:3:3:	C[3]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Nb[3]-5:N[3]-3:N-3:	N(C[3]Nb[3]N[3])(CH3)2	C(NC[3]C)(H)3	C[3](Nb[3]N[3]N3)(N[3]Nb[3]C)(NCC)	N(C[3]Nb[3]N[3])(CH3)2	C(NC[3]C)(H)3	C[3](Nb[3]N[3]N3)(N[3]Nb[3]C)(NCC)	122.4855	7.579	2	122.4855	57.448	2	122.4855	57.448	2	122.4855	57.448	2	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:3:4:1:	3:2:3:	C[3]-3:C-4:C-4:	C[6a]-3:N-3:C-4:H-1:	C[3]-3:C[3]-2:N-3:	N(C[3]C[3]2)(CC[6a]CH)2	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	C[3](C[3]C[3]N)(C[3]C[3])(NCC)	N(C[3]C[3]2)(CC[6a]CH)2	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	C[3](C[3]C[3]N)(C[3]C[3])(NCC)	120.6990	0.585	4	120.6990	0.342	4	120.6990	0.342	4	120.6990	0.342	4	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:3:4:1:	3:3:3:	C[3]-3:C-4:C-4:	C[6a]-3:N-3:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CC[6a]CH)2	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	C[3](C[3]C[3]H)(C[3]C[3]N)(NCC)	N(C[3]C[3]2)(CC[6a]CH)2	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	C[3](C[3]C[3]H)(C[3]C[3]N)(NCC)	120.2490	1.371	4	120.2490	1.879	4	120.2490	1.879	4	120.2490	1.879	4	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:1:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCHH)(CH3)	C(NC[3]C)(CH3)(H)2	C[3](C[3]C[3]N)2(NCC)	N(C[3]C[3]2)(CCHH)(CH3)	C(NC[3]C)(CH3)(H)2	C[3](C[3]C[3]N)2(NCC)	119.3213	0.232	3	119.3213	0.054	3	120.2201	0.967	23	120.2201	0.967	23	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:1:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CCHH)(H)2	C[3](C[3]C[3]N)2(NCC)	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CCHH)(H)2	C[3](C[3]C[3]N)2(NCC)	120.3297	0.994	12	120.3297	0.989	12	120.2201	0.967	23	120.2201	0.967	23	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:1:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CH3)(H)2	C[3](C[3]C[3]N)2(NCC)	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CH3)(H)2	C[3](C[3]C[3]N)2(NCC)	120.2868	1.081	6	120.2868	1.168	6	120.2201	0.967	23	120.2201	0.967	23	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:1:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CH3)(H)2	C[3](C[3]C[6a]C[3])2(NCC)	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CH3)(H)2	C[3](C[3]C[6a]C[3])2(NCC){4|C<3>}	120.7110	1.170	2	120.7110	1.368	2	120.2201	0.967	23	120.2201	0.967	23	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Au)(C[3]C[3]N)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Au)(C[3]C[3]N)(NCC)	120.0725	1.473	4	120.0725	2.171	4	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]B)(C[3]C[3]N)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]B)(C[3]C[3]N)(NCC)	120.3166	1.789	28	120.3166	3.201	28	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Cu)(C[3]C[3]N)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Cu)(C[3]C[3]N)(NCC)	120.2940	2.576	4	120.2940	6.637	4	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Fe)(C[3]C[3]N)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Fe)(C[3]C[3]N)(NCC)	118.9772	3.147	4	118.9772	9.904	4	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Ir)(C[3]C[3]N)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Ir)(C[3]C[3]N)(NCC)	119.9083	2.625	4	119.9083	6.889	4	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]N)(C[3]C[3]O)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]N)(C[3]C[3]O)(NCC)	119.8696	2.153	12	119.8696	4.633	12	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]N)(C[3]C[3]P)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]N)(C[3]C[3]P)(NCC)	120.5590	2.205	8	120.5590	4.861	8	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]N)(C[3]C[3]S)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]N)(C[3]C[3]S)(NCC)	120.2682	1.986	8	120.2682	3.946	8	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]N)2(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]N)2(NCC)	120.1662	2.075	39	120.1662	4.307	39	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Pt)(C[3]C[3]N)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Pt)(C[3]C[3]N)(NCC)	120.1658	2.797	4	120.1658	7.826	4	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Se)(C[3]C[3]N)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Se)(C[3]C[3]N)(NCC)	120.3791	1.748	12	120.3791	3.054	12	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Te)(C[3]C[3]N)(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]Te)(C[3]C[3]N)(NCC)	120.3603	1.627	4	120.3603	2.647	4	120.1837	3.955	131	120.1837	3.955	131	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP2_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	4:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	P[3]-4:C[3]-3:N-3:	N(C[3]C[3]P[3])(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](P[3]C[6a]C[3]W)(C[3]C[6a]P[3])(NCC)	N(C[3]C[3]P[3])(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](P[3]C[6a]C[3]W)(C[3]C[6a]P[3])(NCC){4|C<3>}	119.7110	1.304	2	119.7110	1.700	2	119.7110	1.700	2	119.7110	1.700	2	120.2774	3.414	194	120.2774	3.414	194
956	490	902	0:SP3_SP2_SP3	N	C	C[3]	3:4:4:	3:4:4:1:	3:3:3:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]N)2(NCC)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C[3](C[3]C[3]N)2(NCC)	111.6945	3.016	2	111.6945	9.095	2	111.6945	9.095	2	111.6945	9.095	2	111.6945	9.095	2	111.6945	9.095	2
956	490	909	0:SP2_SP2_SP3	N	C	S	2:4:1:	4:4:4:3:	3:3:	S-2:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:	N(SC[6a])(CC3)(H)	C(CH3)3(NHS)	S(C[6a]C[6a]2)(NCH)	N(SC[6a])(CC3)(H)	C(CH3)3(NHS)	S(C[6a]C[6a]2)(NCH)	118.9270	0.000	1	118.9270	0.000	1	118.9270	0.000	1	118.9270	0.000	1	118.7770	12.231	5	118.7770	12.231	5
956	490	909	0:SP2_SP2_SP3	N	C	S	2:4:3:	3:1:1:1:	3:3:	S-2:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:	N(SC[6a])(CH3)(CNO)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)	N(SC[6a])(CH3)(CNO)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)	117.1655	0.163	2	117.1655	0.027	2	117.1655	0.027	2	117.1655	0.027	2	118.7770	12.231	5	118.7770	12.231	5
956	490	909	0:SP2_SP2_SP3	N	C	S	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:S-2:	N-3:H-1:H-1:H-1:	N-3:C-3:	N(C[6a]C[6a]2)(CH3)(SC)	C(NC[6a]S)(H)3	S(NC[6a]C)(CNO)	N(C[6a]C[6a]2)(CH3)(SC)	C(NC[6a]S)(H)3	S(NC[6a]C)(CNO)	115.9000	0.000	1	115.9000	0.000	1	115.9000	0.000	1	115.9000	0.000	1	118.7770	12.231	5	118.7770	12.231	5
956	490	909	0:SP2_SP2_SP3	N	C	S	4:4:2:	4:3:3:1:	3:2:	S-4:C-4:S-2:	C[6]-4:C-3:N-3:H-1:	N-3:N-2:	N(SC[6a]OO)(CC[6]CH)(SN)	C(C[6]C[6]2H)(CCH)(NSS)(H)	S(NCS)(NS)	N(SC[6a]OO)(CC[6]CH)(SN)	C(C[6]C[6]2H)(CCH)(NSS)(H)	S(NCS)(NS)	124.7270	0.000	1	124.7270	0.000	1	124.7270	0.000	1	124.7270	0.000	1	118.7770	12.231	5	118.7770	12.231	5
956	490	909	0:SP2_SP3_SP3	N	C	S	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:S-2:	N-3:H-1:H-1:H-1:	N-3:S-2:	N(C[6a]C[6a]2)(CH3)(SS)	C(NC[6a]S)(H)3	S(NC[6a]C)(SS)	N(C[6a]C[6a]2)(CH3)(SS)	C(NC[6a]S)(H)3	S(NC[6a]C)(SS)	116.8950	0.000	1	116.8950	0.000	1	116.8950	0.000	1	116.8950	0.000	1	119.5405	13.997	2	119.5405	13.997	2
956	490	909	0:SP2_SP3_SP3	N	C	S	4:4:2:	4:3:3:1:	3:3:	S-4:C-4:S-2:	C[6]-4:C-3:N-3:H-1:	N-3:N-3:	N(SC[6a]OO)(CC[6]CH)(SN)	C(C[6]C[6]2H)(CCH)(NSS)(H)	S(NCS)(NHS)	N(SC[6a]OO)(CC[6]CH)(SN)	C(C[6]C[6]2H)(CCH)(NSS)(H)	S(NCS)(NHS)	122.1860	0.000	1	122.1860	0.000	1	122.1860	0.000	1	122.1860	0.000	1	119.5405	13.997	2	119.5405	13.997	2
956	490	909	0:SP3_SP2_SP3	N	C	S	2:4:1:	4:4:4:3:	3:3:	S-2:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:	N(SC[6a])(CC3)(H)	C(CH3)3(NHS)	S(C[6a]C[6a]2)(NCH)	N(SC[6a])(CC3)(H)	C(CH3)3(NHS)	S(C[6a]C[6a]2)(NCH)	118.4440	0.000	1	118.4440	0.000	1	118.4440	0.000	1	118.4440	0.000	1	116.0055	3.358	4	116.0055	3.358	4
956	490	909	0:SP3_SP2_SP3	N	C	S	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:S-2:	N-3:H-1:H-1:H-1:	N-3:S-2:	N(C[6a]C[6a]2)(CH3)(SS)	C(NC[6a]S)(H)3	S(NC[6a]C)(SC)	N(C[6a]C[6a]2)(CH3)(SS)	C(NC[6a]S)(H)3	S(NC[6a]C)(SC)	116.2330	0.000	1	116.2330	0.000	1	116.2330	0.000	1	116.2330	0.000	1	116.0055	3.358	4	116.0055	3.358	4
956	490	909	0:SP3_SP2_SP3	N	C	S	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:S-2:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:	N(CC[6a]HH)2(SC[6a])	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)	N(CC[6a]HH)2(SC[6a])	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)	114.6725	0.722	2	114.6725	0.521	2	114.6725	0.521	2	114.6725	0.521	2	116.0055	3.358	4	116.0055	3.358	4
956	490	909	0:SP3_SP3_SP3	N	C	S	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:S-2:	N-3:H-1:H-1:H-1:	N-3:S-2:	N(C[6a]C[6a]2)(CH3)(SS)	C(NC[6a]S)(H)3	S(NC[6a]C)(SS)	N(C[6a]C[6a]2)(CH3)(SS)	C(NC[6a]S)(H)3	S(NC[6a]C)(SS)	115.4227	0.205	3	115.4227	0.042	3	115.4227	0.042	3	115.4227	0.042	3	116.4608	3.278	12	116.4608	3.278	12
956	490	909	0:SP3_SP3_SP3	N	C	S	4:4:2:	3:3:1:1:	4:3:	C-4:C-4:S-2:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:	N(CC[6a]HH)2(SC)	C(C[6a]C[6a]2)(NCS)(H)2	S(CC[6a]3)(NCC)	N(CC[6a]HH)2(SC)	C(C[6a]C[6a]2)(NCS)(H)2	S(CC[6a]3)(NCC)	116.8755	0.122	2	116.8755	0.015	2	116.8755	0.015	2	116.8755	0.015	2	116.4608	3.278	12	116.4608	3.278	12
956	490	909	0:SP3_SP3_SP3	N	C	S	4:4:2:	4:3:1:1:	3:2:	C-4:C-4:S-2:	C-4:N-3:H-1:H-1:	N-3:S-2:	N(CCHH)2(SS)	C(CH3)(NCS)(H)2	S(NCC)(SC)	N(CCHH)2(SS)	C(CH3)(NCS)(H)2	S(NCC)(SC)	118.7150	0.673	2	118.7150	0.453	2	118.7150	0.453	2	118.7150	0.453	2	116.4608	3.278	12	116.4608	3.278	12
956	490	909	0:SP3_SP3_SP3	N	C	S	4:4:2:	4:3:1:1:	4:3:	C-4:C-4:S-2:	C-4:N-3:H-1:H-1:	C-4:N-3:	N(CCHH)2(SC)	C(CH3)(NCS)(H)2	S(CCCF)(NCC)	N(CCHH)2(SC)	C(CH3)(NCS)(H)2	S(CCCF)(NCC)	113.6210	0.544	2	113.6210	0.296	2	113.6210	0.296	2	114.7563	4.015	3	116.4608	3.278	12	116.4608	3.278	12
956	490	909	0:SP3_SP3_SP3	N	C	S	4:4:2:	4:3:1:1:	4:3:	S-4:C-4:S-2:	C-4:N-3:H-1:H-1:	C-4:N-3:	N(SC[6a]OO)(CCHH)(SC)	C(CHHS)(NSS)(H)2	S(CCHH)(NCS)	N(SC[6a]OO)(CCHH)(SC)	C(CHHS)(NSS)(H)2	S(CCHH)(NCS)	117.0270	0.000	1	117.0270	0.000	1	117.0270	0.000	1	114.7563	4.015	3	116.4608	3.278	12	116.4608	3.278	12
956	490	909	0:SP3_SP3_SP3	N	C	S	4:4:2:	4:4:3:3:	3:2:	P-4:C-4:S-2:	C-4:C-4:C-3:N-3:	N-3:S-2:	N(PC[6a]NO)(CC3)(SS)	C(CH3)2(CHH)(NPS)	S(NCP)(SS)	N(PC[6a]NO)(CC3)(SS)	C(CH3)2(CHH)(NPS)	S(NCP)(SS)	117.2580	0.000	1	117.2580	0.000	1	117.2580	0.000	1	117.2580	0.000	1	116.4608	3.278	12	116.4608	3.278	12
956	490	909	0:SP3_SP3_SP3	N	C	S	4:4:2:	4:4:4:3:	3:2:	P-4:C-4:S-2:	C-4:C-4:C-4:N-3:	N-3:S-2:	N(PC[6a]NO)(CC3)(SS)	C(CH3)3(NPS)	S(NCP)(SS)	N(PC[6a]NO)(CC3)(SS)	C(CH3)3(NPS)	S(NCP)(SS)	118.5540	0.000	1	118.5540	0.000	1	118.5540	0.000	1	118.5540	0.000	1	116.4608	3.278	12	116.4608	3.278	12
956	490	916	0:SP3_SP3_SP3	N	C	O[5]	3:4:4:	3:1:1:1:	4:4:3:	O[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Ga[5]-4:Ga[5]-4:N-3:	N(O[5]Ga[5]2)(CH3)2	C(NO[5]C)(H)3	O[5](Ga[5]N[5]CC)(Ga[5]O[5]CC)(NCC)	N(O[5]Ga[5]2)(CH3)2	C(NO[5]C)(H)3	O[5](Ga[5]N[5]CC)(Ga[5]O[5]CC)(NCC){2|C<4>}	107.3475	0.387	2	107.3475	0.150	2	107.3475	0.150	2	107.3475	0.150	2	107.3475	0.150	2	107.3475	0.150	2
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:2:3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:Se-2:N-3:	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(SeHg)(NCH)	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(SeHg)(NCH){1|Se<2>,1|N<2>}	134.5895	0.289	2	134.5895	0.084	2	134.5895	0.084	2	134.5895	0.084	2	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:3:1:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:S-1:	N(P[4]N[4]2S)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(S)	N(P[4]N[4]2S)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(S){1|O<2>,1|S<1>}	135.4043	1.578	7	135.4043	2.490	7	135.4043	2.490	7	135.1188	1.133	21	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:3:1:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:Se-1:	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(Se)	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(Se){1|C<4>,1|N<3>}	134.0640	0.486	2	134.9760	0.528	14	134.9760	0.528	14	135.1188	1.133	21	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:3:1:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:Se-1:	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(Se)	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(Se){1|H<1>,1|S<1>}	135.9265	0.015	2	134.9760	0.528	14	134.9760	0.528	14	135.1188	1.133	21	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:3:1:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:Se-1:	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(Se)	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(Se){1|Se<1>,1|N<3>}	134.9683	0.592	10	134.9760	0.528	14	134.9760	0.528	14	135.1188	1.133	21	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:3:3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:N-3:	N(P[4]N[4]2N)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(NCN)	N(P[4]N[4]2N)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(NCN){1|O<2>}	132.0660	0.000	1	132.0660	0.000	1	132.0660	0.000	1	132.0660	0.000	1	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:4:3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:C-4:N-3:	N(P[4]N[4]2C)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(CH3)(NCH)	N(P[4]N[4]2C)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(CH3)(NCH){1|Cu<4>,1|N<3>}	136.0350	0.020	2	137.7473	4.129	4	137.7473	4.129	4	137.7473	4.129	4	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:4:3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:C-4:N-3:	N(P[4]N[4]2C)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(CH3)(NCH)	N(P[4]N[4]2C)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(CH3)(NCH){1|Se<1>,1|N<3>}	139.4595	0.812	2	137.7473	4.129	4	137.7473	4.129	4	137.7473	4.129	4	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:4:	3:1:1:1:	3:3:3:1:	P[4]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[4]-3:N[4]-3:N-3:S-1:	N(P[4]N[4]2S)(CH3)2	C(NP[4]C)(H)3	P[4](N[4]P[4]C)2(NCC)(S)	N(P[4]N[4]2S)(CH3)2	C(NP[4]C)(H)3	P[4](N[4]P[4]C)2(NCC)(S){1|N<3>,1|S<1>}	122.4810	2.843	2	122.4810	8.080	2	122.4810	8.080	2	122.4810	8.080	2	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:4:	3:4:3:1:	3:3:3:1:	P[4]-4:C-4:C-4:	N-3:C-4:C-3:H-1:	C[4,6a]-3:C[4,6a]-3:N-3:O-1:	N(P[4]C[4,6a]2O)(CCCH)2	C(NP[4]C)(CH3)(CHH)(H)	P[4](C[4,6a]C[4,6a,6a]C[6a])2(NCC)(O)	N(P[4]C[4,6a]2O)(CCCH)2	C(NP[4]C)(CH3)(CHH)(H)	P[4](C[4,6a]C[4,6a,6a]C[6a])2(NCC)(O){2|H<1>,3|C<3>}	122.4230	0.000	1	122.4230	0.000	1	122.4230	0.000	1	122.4230	0.000	1	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP2_SP3_SP3	N	C	P[4]	4:4:4:	3:4:4:1:	3:3:3:1:	P[4]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	C[4,6a]-3:C[4,6a]-3:N-3:O-1:	N(P[4]C[4,6a]2O)(CCCH)2	C(NP[4]C)(CH3)2(H)	P[4](C[4,6a]C[4,6a,6a]C[6a])2(NCC)(O)	N(P[4]C[4,6a]2O)(CCCH)2	C(NP[4]C)(CH3)2(H)	P[4](C[4,6a]C[4,6a,6a]C[6a])2(NCC)(O){2|H<1>,3|C<3>}	118.6980	0.000	1	118.6980	0.000	1	118.6980	0.000	1	118.6980	0.000	1	133.6191	24.484	32	133.6191	24.484	32
956	490	917	0:SP3_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:3:1:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:S-1:	N(P[4]N[4]2S)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(S)	N(P[4]N[4]2S)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(S){1|O<2>,1|S<1>}	133.5650	0.000	1	133.5650	0.000	1	133.5650	0.000	1	134.3154	0.335	5	134.3293	0.225	7	134.3293	0.225	7
956	490	917	0:SP3_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:3:1:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:Se-1:	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(Se)	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(Se){1|Se<1>,1|N<3>}	134.8525	0.346	2	134.5030	0.212	4	134.5030	0.212	4	134.3154	0.335	5	134.3293	0.225	7	134.3293	0.225	7
956	490	917	0:SP3_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:3:1:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:Se-1:	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(Se)	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(Se){1|Se<1>,1|O<2>}	134.1535	0.170	2	134.5030	0.212	4	134.5030	0.212	4	134.3154	0.335	5	134.3293	0.225	7	134.3293	0.225	7
956	490	917	0:SP3_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:3:3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:N-3:N-3:	N(P[4]N[4]2N)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(NCN)	N(P[4]N[4]2N)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(NCH)(NCN){1|O<2>}	134.4260	0.000	1	134.4260	0.000	1	134.4260	0.000	1	134.4260	0.000	1	134.3293	0.225	7	134.3293	0.225	7
956	490	917	0:SP3_SP3_SP3	N	C	P[4]	4:4:1:	3:4:4:4:	3:3:4:3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N[4]-3:N[4]-3:C-4:N-3:	N(P[4]N[4]2C)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(CCHH)(NCH)	N(P[4]N[4]2C)(CC3)(H)	C(NP[4]H)(CH3)3	P[4](N[4]P[4]C)2(CCHH)(NCH){1|N<2>}	134.3020	0.000	1	134.3020	0.000	1	134.3020	0.000	1	134.3020	0.000	1	134.3293	0.225	7	134.3293	0.225	7
956	490	921	0:SP2_SP3_SP3	N	C	Se	2:2:4:	3:4:4:4:	3:1:	Se-2:Se-2:C-4:	N-3:C-4:C-4:C-4:	N-3:Cl-1:	N(SeCl)2(CC3)	C(NSe2)(CH3)3	Se(NSeC)(Cl)	N(SeCl)2(CC3)	C(NSe2)(CH3)3	Se(NSeC)(Cl)	121.5055	2.214	2	121.5055	4.902	2	121.5055	4.902	2	121.5055	4.902	2	120.7171	9.141	10	120.7171	9.141	10
956	490	921	0:SP2_SP3_SP3	N	C	Se	2:4:2:	3:4:4:4:	3:1:	Se-2:C-4:Se-2:	N-3:C-4:C-4:C-4:	N-3:Cl-1:	N(SeCl)(CC3)(SeN)	C(NSe2)(CH3)3	Se(NSeC)(Cl)	N(SeCl)(CC3)(SeN)	C(NSe2)(CH3)3	Se(NSeC)(Cl)	123.8815	0.749	2	123.8815	0.561	2	123.8815	0.561	2	123.8815	0.561	2	120.7171	9.141	10	120.7171	9.141	10
956	490	921	0:SP2_SP3_SP3	N	C	Se	2:4:2:	3:4:4:4:	3:3:	Se-2:C-4:Se-2:	N-3:C-4:C-4:C-4:	N-3:N-3:	N(SeCl)(CC3)(SeN)	C(NSe2)(CH3)3	Se(NSeC)2	N(SeCl)(CC3)(SeN)	C(NSe2)(CH3)3	Se(NSeC)2	117.6675	4.173	2	117.6675	17.411	2	117.6675	17.411	2	117.6675	17.411	2	120.7171	9.141	10	120.7171	9.141	10
956	490	921	0:SP2_SP3_SP3	N	C	Se	4:2:2:	3:1:1:1:	3:3:	C-4:Se-2:Se-2:	N-3:H-1:H-1:H-1:	N-3:N-3:	N(CH3)(SeN)2	C(NSe2)(H)3	Se(NSeC)2	N(CH3)(SeN)2	C(NSe2)(H)3	Se(NSeC)2	118.2920	1.769	2	118.2920	3.130	2	118.2920	3.130	2	118.2920	3.130	2	120.7171	9.141	10	120.7171	9.141	10
956	490	921	0:SP2_SP3_SP3	N	C	Se	4:2:2:	3:4:4:4:	3:3:	C-4:Se-2:Se-2:	N-3:C-4:C-4:C-4:	N-3:N-3:	N(CC3)(SeN)2	C(NSe2)(CH3)3	Se(NSeC)2	N(CC3)(SeN)2	C(NSe2)(CH3)3	Se(NSeC)2	122.2390	0.054	2	122.2390	0.003	2	122.2390	0.003	2	122.2390	0.003	2	120.7171	9.141	10	120.7171	9.141	10
956	490	921	0:SP3_SP3_SP3	N	C	Se	2:4:2:	3:4:4:4:	3:1:	Se-2:C-4:Se-2:	N-3:C-4:C-4:C-4:	N-3:Cl-1:	N(SeCl)(CC3)(SeN)	C(NSe2)(CH3)3	Se(NSeC)(Cl)	N(SeCl)(CC3)(SeN)	C(NSe2)(CH3)3	Se(NSeC)(Cl)	121.1975	2.172	4	121.1975	4.718	4	121.1975	4.718	4	121.1975	4.718	4	118.6341	8.442	15	118.6341	8.442	15
956	490	921	0:SP3_SP3_SP3	N	C	Se	2:4:2:	3:4:4:4:	3:3:	Se-2:C-4:Se-2:	N-3:C-4:C-4:C-4:	N-3:N-3:	N(SeCl)(CC3)(SeN)	C(NSe2)(CH3)3	Se(NSeC)2	N(SeCl)(CC3)(SeN)	C(NSe2)(CH3)3	Se(NSeC)2	117.0950	3.621	4	117.0950	13.115	4	117.0950	13.115	4	117.0950	13.115	4	118.6341	8.442	15	118.6341	8.442	15
956	490	921	0:SP3_SP3_SP3	N	C	Se	4:2:2:	3:1:1:1:	3:3:	C-4:Se-2:Se-2:	N-3:H-1:H-1:H-1:	N-3:N-3:	N(CH3)(SeN)2	C(NSe2)(H)3	Se(NSeC)2	N(CH3)(SeN)2	C(NSe2)(H)3	Se(NSeC)2	117.0926	1.466	5	117.0926	2.149	5	117.0926	2.149	5	117.0926	2.149	5	118.6341	8.442	15	118.6341	8.442	15
956	490	921	0:SP3_SP3_SP3	N	C	Se	4:2:2:	3:4:4:4:	3:3:	C-4:Se-2:Se-2:	N-3:C-4:C-4:C-4:	N-3:N-3:	N(CC3)(SeN)2	C(NSe2)(CH3)3	Se(NSeC)2	N(CC3)(SeN)2	C(NSe2)(CH3)3	Se(NSeC)2	120.4390	1.392	2	120.4390	1.937	2	120.4390	1.937	2	120.4390	1.937	2	118.6341	8.442	15	118.6341	8.442	15
956	490	927	0:SP2_SP2_SP3	N	C	B[6a]	3:4:4:	3:1:1:1:	3:3:3:	B[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:N-3:	N(B[6a]C[6a]N[6a])(CH3)2	C(NB[6a]C)(H)3	B[6a](C[6a]B[6a]C)(N[6a]C[6a]2)(NCC)	N(B[6a]C[6a]N[6a])(CH3)2	C(NB[6a]C)(H)3	B[6a](C[6a]B[6a]C)(N[6a]C[6a]2)(NCC){1|H<1>,2|C<3>,2|N<3>}	124.4125	5.433	4	124.4125	29.517	4	124.4125	29.517	4	123.7587	4.169	24	123.6638	3.999	26	123.6638	3.999	26
956	490	927	0:SP2_SP2_SP3	N	C	B[6a]	3:4:4:	3:1:1:1:	3:3:3:	B[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[6a]-3:N[6a]-3:N-3:	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	B[6a](N[6a]B[6a]C)2(NCC)	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	B[6a](N[6a]B[6a]C)2(NCC){1|Cl<1>,2|N<3>}	123.5853	1.025	4	123.5936	0.374	14	123.6279	0.278	20	123.7587	4.169	24	123.6638	3.999	26	123.6638	3.999	26
956	490	927	0:SP2_SP2_SP3	N	C	B[6a]	3:4:4:	3:1:1:1:	3:3:3:	B[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[6a]-3:N[6a]-3:N-3:	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	B[6a](N[6a]B[6a]C)2(NCC)	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	B[6a](N[6a]B[6a]C)2(NCC){1|O<2>,2|N<3>}	123.6010	0.351	4	123.5936	0.374	14	123.6279	0.278	20	123.7587	4.169	24	123.6638	3.999	26	123.6638	3.999	26
956	490	927	0:SP2_SP2_SP3	N	C	B[6a]	3:4:4:	3:1:1:1:	3:3:3:	B[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[6a]-3:N[6a]-3:N-3:	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	B[6a](N[6a]B[6a]C)2(NCC)	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	B[6a](N[6a]B[6a]C)2(NCC){3|N<3>}	123.5943	0.517	6	123.5936	0.374	14	123.6279	0.278	20	123.7587	4.169	24	123.6638	3.999	26	123.6638	3.999	26
956	490	927	0:SP2_SP2_SP3	N	C	B[6a]	3:4:4:	3:1:1:1:	3:3:3:	B[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[6a]-3:N[6a]-3:N-3:	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	B[6a](N[6a]B[6a]H)2(NCC)	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	B[6a](N[6a]B[6a]H)2(NCC){2|Cl<1>,1|N<3>}	123.6343	0.305	4	123.7078	0.076	6	123.6279	0.278	20	123.7587	4.169	24	123.6638	3.999	26	123.6638	3.999	26
956	490	927	0:SP2_SP2_SP3	N	C	B[6a]	3:4:4:	3:1:1:1:	3:3:3:	B[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[6a]-3:N[6a]-3:N-3:	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	B[6a](N[6a]B[6a]H)2(NCC)	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	B[6a](N[6a]B[6a]H)2(NCC){3|N<3>}	123.8550	0.190	2	123.7078	0.076	6	123.6279	0.278	20	123.7587	4.169	24	123.6638	3.999	26	123.6638	3.999	26
956	490	927	0:SP2_SP2_SP3	N	C	B[6a]	3:4:4:	3:4:4:1:	3:3:3:	B[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N(B[6a]C[6a]2)(CCCH)2	C(NB[6a]C)(CH3)2(H)	B[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NCC)	N(B[6a]C[6a]2)(CCCH)2	C(NB[6a]C)(CH3)2(H)	B[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NCC){1|C<3>,1|C<4>,1|H<1>}	122.5250	1.127	2	122.5250	1.270	2	122.5250	1.270	2	122.5250	1.270	2	123.6638	3.999	26	123.6638	3.999	26
956	490	930	0:SP2_SP2_SP2	N	C	C	4:4:3:	3:3:1:1:	2:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-2:N-3:O-1:	N(CC[6a]HH)2(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a])(NCC)(O)	N(CC[6a]HH)2(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a])(NCC)(O)	124.5910	0.000	1	124.5910	0.000	1	124.5910	0.000	1	124.5910	0.000	1	124.5910	0.000	1	124.5910	0.000	1
956	490	930	0:SP2_SP2_SP3	N	C	C	2:4:3:	3:1:1:1:	3:3:1:	S-2:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(SC[6a])(CH3)(CNO)	C(NCS)(H)3	C(NAsC)(NCS)(O)	N(SC[6a])(CH3)(CNO)	C(NCS)(H)3	C(NAsC)(NCS)(O)	117.6935	0.614	2	117.6935	0.378	2	117.6935	0.378	2	117.6935	0.378	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	2:4:3:	4:3:2:1:	4:3:1:	O-2:C-4:C-3:	C-4:N-3:O-2:H-1:	C-4:N-3:O-1:	N(OC[6a])(CCHO)(CCO)	C(CCHH)(NCO)(OH)(H)	C(CH3)(NCO)(O)	N(OC[6a])(CCHO)(CCO)	C(CCHH)(NCO)(OH)(H)	C(CH3)(NCO)(O)	123.6620	0.000	1	123.6620	0.000	1	123.6620	0.000	1	123.6620	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]C)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]C)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	118.3815	0.712	2	118.3815	0.507	2	118.0690	0.546	3	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC[6a]P)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CC[6a]P)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	117.4440	0.000	1	117.4440	0.000	1	118.0690	0.546	3	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[5]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[5]N[5]S[5])(CC[6a]O)(CH3)	C(NC[5]C)(H)3	C(C[6a]C[6a]2)(NC[5]C)(O)	N(C[5]N[5]S[5])(CC[6a]O)(CH3)	C(NC[5]C)(H)3	C(C[6a]C[6a]2)(NC[5]C)(O)	122.7710	0.000	1	122.7710	0.000	1	122.7710	0.000	1	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[5a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]2)(CC[6a]O)(CH3)	C(NC[5a]C)(H)3	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a]2)(CC[6a]O)(CH3)	C(NC[5a]C)(H)3	C(C[6a]C[6a]2)(NC[5a]C)(O)	119.8675	2.182	4	119.8675	4.762	4	119.7520	3.977	6	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[5a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C(NC[5a]C)(H)3	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C(NC[5a]C)(H)3	C(C[6a]C[6a]2)(NC[5a]C)(O)	119.5210	2.332	2	119.5210	5.438	2	119.7520	3.977	6	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(C[6]C[6]2)(CC[5a]O)(CH3)	C(NC[6]C)(H)3	C(C[5a]C[5a]S[5a])(NC[6]C)(O)	N(C[6]C[6]2)(CC[5a]O)(CH3)	C(NC[6]C)(H)3	C(C[5a]C[5a]S[5a])(NC[6]C)(O)	117.3080	0.000	1	117.3080	0.000	1	117.3080	0.000	1	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:H-1:	N(C[6a]C[6a]2)(CC[5]H)(CH3)	C(NC[6a]C)(H)3	C(C[5]C[5]2)(NC[6a]C)(H)	N(C[6a]C[6a]2)(CC[5]H)(CH3)	C(NC[6a]C)(H)3	C(C[5]C[5]2)(NC[6a]C)(H)	120.2000	0.000	1	120.2000	0.000	1	120.2000	0.000	1	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	C(NC[6a]C)(H)3	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	C(NC[6a]C)(H)3	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	118.3570	0.873	7	118.3570	0.762	7	118.5256	0.880	8	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	C(NC[6a]C)(H)3	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	C(NC[6a]C)(H)3	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	119.7060	0.000	1	119.7060	0.000	1	118.5256	0.880	8	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:S-1:	N(C[6a]C[6a]2)(CC[5a]S)(CH3)	C(NC[6a]C)(H)3	C(C[5a]C[5a]2)(NC[6a]C)(S)	N(C[6a]C[6a]2)(CC[5a]S)(CH3)	C(NC[6a]C)(H)3	C(C[5a]C[5a]2)(NC[6a]C)(S)	121.3640	0.000	1	121.3640	0.000	1	121.3640	0.000	1	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(O)	118.4165	0.139	2	118.4165	0.019	2	118.8355	4.102	84	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.8858	2.077	78	118.8858	4.314	78	118.8355	4.102	84	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]O[6a])(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]O[6a])(NC[6a]C)(O)	117.7250	0.000	1	117.7250	0.000	1	118.8355	4.102	84	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	N(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	117.6180	1.812	2	117.6180	3.282	2	118.8355	4.102	84	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]N[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]N[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(O)	119.2980	0.000	1	119.2980	0.000	1	118.8355	4.102	84	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:S-1:	N(C[6a]C[6a]2)(CC[6a]S)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(S)	N(C[6a]C[6a]2)(CC[6a]S)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(S)	121.0053	1.341	3	121.0053	1.798	3	121.0053	1.798	3	118.9608	3.900	108	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:2:	C-3:O-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:S-2:	N(CC[6a]S)(ONi2)(CH3)	C(NCO)(H)3	C(C[6a]C[6a]2)(NCO)(SC)	N(CC[6a]S)(ONi2)(CH3)	C(NCO)(H)3	C(C[6a]C[6a]2)(NCO)(SC)	126.6540	0.000	1	126.6540	0.000	1	126.6540	0.000	1	121.2240	18.761	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-2:	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(NC[6a]C)(H)3	C(C[6]C[6]N[6])(NC[6a]C)(OFe)	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(NC[6a]C)(H)3	C(C[6]C[6]N[6])(NC[6a]C)(OFe)	120.8135	4.888	2	120.8135	23.895	2	120.8135	23.895	2	121.2240	18.761	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-2:	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(OPd)	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(OPd)	118.9195	3.272	2	118.9195	10.705	2	118.9195	10.705	2	121.2240	18.761	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(CHN)(NCC)	N(CC[6a]C)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(CHN)(NCC)	117.2435	0.200	2	117.2435	0.040	2	117.2435	0.040	2	117.7708	2.672	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)2(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NC[6a]Pt)(NCC)	N(CC[6a]N)2(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NC[6a]Pt)(NCC)	118.9270	1.413	2	118.9270	1.996	2	117.5602	3.734	4	117.7708	2.672	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)2(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NPtH)(NCC)	N(CC[6a]N)2(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NPtH)(NCC)	116.1935	1.317	2	116.1935	1.735	2	117.5602	3.734	4	117.7708	2.672	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(CC[6a]C[5])(CH3)	C(NC[6a]C)(H)3	C(C[5]N[5,6]N[5])(C[6a]C[6a]2)(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]C[5])(CH3)	C(NC[6a]C)(H)3	C(C[5]N[5,6]N[5])(C[6a]C[6a]2)(NC[6a]C)	117.3510	0.000	1	117.3510	0.000	1	117.3510	0.000	1	117.7708	2.672	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:C-3:	N(C[6a]C[6a]2)(CC[5]C)(CH3)	C(NC[6a]C)(H)3	C(C[5]N[5,6]N[5])(NC[6a]C)(CCH)	N(C[6a]C[6a]2)(CC[5]C)(CH3)	C(NC[6a]C)(H)3	C(C[5]N[5,6]N[5])(NC[6a]C)(CCH)	114.9390	0.000	1	114.9390	0.000	1	114.9390	0.000	1	117.7708	2.672	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(CCH)	N(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(CCH)	118.6288	1.424	6	118.6288	2.028	6	118.6288	2.028	6	117.7708	2.672	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:4:3:	C-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:P-4:N-3:	N(CC[6a]O)(CC[6a]P)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(PC[6a]3)(NCC)	N(CC[6a]O)(CC[6a]P)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(PC[6a]3)(NCC)	118.3550	0.000	1	118.3550	0.000	1	118.3550	0.000	1	118.3550	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[3]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[3]O)(CH3)	C(NC[6a]C)(H)3	C(C[3]C[3]2H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[3]O)(CH3)	C(NC[6a]C)(H)3	C(C[3]C[3]2H)(NC[6a]C)(O)	119.0240	0.000	1	119.0240	0.000	1	119.0240	0.000	1	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[3x6]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[3x6]O)(CH3)	C(NC[6a]C)(H)3	C(C[3x6]C[6,6]3)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[3x6]O)(CH3)	C(NC[6a]C)(H)3	C(C[3x6]C[6,6]3)(NC[6a]C)(O)	117.0535	0.170	2	117.0535	0.029	2	117.0535	0.029	2	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[4]-4:N-3:O-1:	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(CH3)	C(NC[6a]C)(H)3	C(C[4]C[4]2H)(NC[6a]C)(O)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(CH3)	C(NC[6a]C)(H)3	C(C[4]C[4]2H)(NC[6a]C)(O)	118.7670	0.000	1	118.7670	0.000	1	118.7670	0.000	1	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5,5]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[5,5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5,5]C[5,5]N[5]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5,5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5,5]C[5,5]N[5]2)(NC[6a]C)(O)	118.1100	0.000	1	118.1100	0.000	1	118.1100	0.000	1	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5]C[5,5]C[5]H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5]C[5,5]C[5]H)(NC[6a]C)(O)	118.6240	0.000	1	118.6240	0.000	1	118.1951	1.761	11	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5]C[5]2C)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5]C[5]2C)(NC[6a]C)(O)	114.9580	0.000	1	114.9580	0.000	1	118.1951	1.761	11	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5]C[5]2Fe)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5]C[5]2Fe)(NC[6a]C)(O)	117.6867	0.483	3	117.6867	0.233	3	118.1951	1.761	11	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5]C[5]2H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5]C[5]2H)(NC[6a]C)(O)	118.6273	0.678	4	118.6273	0.460	4	118.1951	1.761	11	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5]S[5]2C)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	C(C[5]S[5]2C)(NC[6a]C)(O)	119.4975	0.433	2	119.4975	0.188	2	118.1951	1.761	11	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(NC[6a]C)(H)3	C(C[6]C[6,6]C[6]C)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(NC[6a]C)(H)3	C(C[6]C[6,6]C[6]C)(NC[6a]C)(O)	116.9000	0.000	1	116.9000	0.000	1	118.3100	1.133	4	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(NC[6a]C)(H)3	C(C[6]C[6]2H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(NC[6a]C)(H)3	C(C[6]C[6]2H)(NC[6a]C)(O)	118.7800	0.612	3	118.7800	0.375	3	118.3100	1.133	4	118.1697	1.300	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:2:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:C-2:H-1:H-1:	C[5]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(NC[6a]C)(CC)(H)2	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(NC[6a]C)(CC)(H)2	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	116.6045	0.548	2	116.6045	0.300	2	116.6045	0.300	2	116.6045	0.300	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCC)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCC)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.1470	0.443	2	118.1470	0.196	2	116.7927	3.964	9	116.7927	3.964	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.3593	1.480	3	118.3593	2.192	3	116.7927	3.964	9	116.7927	3.964	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	114.9405	0.891	4	114.9405	0.794	4	116.7927	3.964	9	116.7927	3.964	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:3:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	C-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(CC[6a]O)(NC[6a]C)(H)2	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(CC[6a]O)(NC[6a]C)(H)2	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	116.1970	0.000	1	116.1970	0.000	1	116.1970	0.000	1	116.2065	0.000	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:3:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:C-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(NC[6a]C)(COO)(H)2	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(NC[6a]C)(COO)(H)2	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	116.2160	0.000	1	116.2160	0.000	1	116.2160	0.000	1	116.2065	0.000	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:3:3:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:N-3:C-3:F-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(C[6a]C[6a]2)(NC[6a]C)(O)	115.0410	0.000	1	115.0410	0.000	1	115.0410	0.000	1	115.0410	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[5a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(CCHH)	C(NC[5a]C)(CH3)(H)2	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(CCHH)	C(NC[5a]C)(CH3)(H)2	C(C[6a]C[6a]2)(NC[5a]C)(O)	123.0750	0.000	1	123.0750	0.000	1	123.0750	0.000	1	119.2934	1.655	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[5a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[5a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	119.6380	0.000	1	119.6380	0.000	1	119.6380	0.000	1	119.2934	1.655	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.6771	0.955	25	118.6771	0.911	25	119.2369	1.498	73	119.2934	1.655	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHN)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHN)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	120.5240	0.000	1	120.5240	0.000	1	119.2369	1.498	73	119.2934	1.655	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	119.4996	1.015	37	119.4996	1.030	37	119.2369	1.498	73	119.2934	1.655	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CH3)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CH3)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	119.0889	0.940	7	119.0889	0.884	7	119.2369	1.498	73	119.2934	1.655	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CHHN)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CHHN)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	121.5655	4.487	2	121.5655	20.130	2	119.2369	1.498	73	119.2934	1.655	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.6030	0.000	1	118.6030	0.000	1	119.2369	1.498	73	119.2934	1.655	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[4,6]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[4,6]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(C[4,6]C[4,6]C[4]O[6])(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[4,6]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(C[4,6]C[4,6]C[4]O[6])(NC[6a]C)(O)	121.4423	0.111	3	121.4423	0.012	3	121.4423	0.012	3	121.4423	0.012	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:4:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(NC[6a]C)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(NC[6a]C)(CCCH)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.9440	0.000	1	118.9440	0.000	1	118.9105	6.899	4	118.9105	6.899	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:4:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(NC[6a]C)(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(NC[6a]C)(CCHH)(CH3)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.1270	0.000	1	118.1270	0.000	1	118.9105	6.899	4	118.9105	6.899	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:4:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(NC[6a]C)(CH3)2(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(NC[6a]C)(CH3)2(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	119.2855	4.450	2	119.2855	19.801	2	118.9105	6.899	4	118.9105	6.899	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:4:1:	3:3:2:	C-3:Si-3:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(SiCrN)(CCCH)	C(NSiC)(CH3)2(H)	C(C[6a]C[6a]2)(NSiC)(NC)	N(CC[6a]N)(SiCrN)(CCCH)	C(NSiC)(CH3)2(H)	C(C[6a]C[6a]2)(NSiC)(NC)	128.5200	0.175	2	128.5200	0.031	2	128.5277	0.015	4	128.5277	0.015	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:4:1:	3:3:2:	C-3:Si-3:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(SiMoN)(CCCH)	C(NSiC)(CH3)2(H)	C(C[6a]C[6a]2)(NSiC)(NC)	N(CC[6a]N)(SiMoN)(CCCH)	C(NSiC)(CH3)2(H)	C(C[6a]C[6a]2)(NSiC)(NC)	128.5355	0.117	2	128.5355	0.014	2	128.5277	0.015	4	128.5277	0.015	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	3:4:4:1:	3:3:3:	C[6a]-3:C-3:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(CC[6a]C)(CCCH)	C(NC[6a]C)(CH3)2(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)	N(C[6a]C[6a]2)(CC[6a]C)(CCCH)	C(NC[6a]C)(CH3)2(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)	120.4210	0.000	1	120.4210	0.000	1	120.4210	0.000	1	120.4210	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)2(CCHH)	C(CCHH)(NCC)(H)2	C(C[5a]C[5a]2)(NCC)(O)	N(CC[5a]O)2(CCHH)	C(CCHH)(NCC)(H)2	C(C[5a]C[5a]2)(NCC)(O)	113.5779	0.521	15	113.5779	0.272	15	113.5779	0.272	15	115.4328	5.801	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]C)(CC[6a]O)(CCHH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]C)(CC[6a]O)(CCHH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	118.6500	0.000	1	118.6500	0.000	1	118.3449	0.960	7	115.4328	5.801	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)2(CCHH)	C(CCCH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)2(CCHH)	C(CCCH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	117.7765	1.602	2	117.7765	2.565	2	118.3449	0.960	7	115.4328	5.801	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)2(CCHH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	N(CC[6a]O)2(CCHH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	118.9755	1.230	2	118.9755	1.512	2	118.3449	0.960	7	115.4328	5.801	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)2(CCHH)	C(CC[5a]C[6a]C)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)2(CCHH)	C(CC[5a]C[6a]C)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	118.1300	0.232	2	118.1300	0.054	2	118.3449	0.960	7	115.4328	5.801	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[5a]C[6a]H)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[5a]C[6a]H)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	117.5870	0.000	1	117.5870	0.000	1	117.9130	0.117	3	115.4328	5.801	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[5a]HH)(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[5a]HH)(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	118.2690	0.000	1	118.2690	0.000	1	117.9130	0.117	3	115.4328	5.801	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	C(CN[6]HH)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	C(CN[6]HH)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	117.8830	0.000	1	117.8830	0.000	1	117.9130	0.117	3	115.4328	5.801	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	3:3:3:	C-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CC[6a]O)(CCHH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]C)(CC[6a]O)(CCHH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(NCC)	116.6580	0.000	1	116.6580	0.000	1	116.6580	0.000	1	116.6580	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	4:3:1:	C-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[3x4,3x6]-4:N-3:O-1:	N(CC[3x4,3x6]O)2(CCHH)	C(CClHH)(NCC)(H)2	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	N(CC[3x4,3x6]O)2(CCHH)	C(CClHH)(NCC)(H)2	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	118.9330	3.009	2	118.9330	9.057	2	118.9330	9.057	2	117.5798	5.604	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:1:1:	4:3:1:	C-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)2(CCHH)	C(CCHH)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(O)	N(CC[6]O)2(CCHH)	C(CCHH)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(O)	116.2265	0.655	2	116.2265	0.430	2	116.2265	0.430	2	117.5798	5.604	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:3:1:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC[6a]S)(CCCH)	C(CCCH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CC[6a]S)(CCCH)	C(CCCH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	116.1130	0.000	1	116.1130	0.000	1	116.1130	0.000	1	118.5160	11.549	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:3:1:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]O)(CC[6a]S)(CCCH)	C(CCCH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(S)	N(CC[6a]O)(CC[6a]S)(CCCH)	C(CCCH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(S)	120.9190	0.000	1	120.9190	0.000	1	120.9190	0.000	1	118.5160	11.549	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:3:4:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-4:N-3:C-4:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(CC[4]HH)(NC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(CC[4]HH)(NC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	116.3830	0.000	1	116.3830	0.000	1	116.3830	0.000	1	116.3830	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:4:4:3:	3:3:1:	C-3:C-3:C-4:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]C)(CC[6a]O)(CC3)	C(CH3)3(NCC)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]C)(CC[6a]O)(CC3)	C(CH3)3(NCC)	C(C[6a]C[6a]2)(NCC)(O)	120.3113	1.039	3	120.3113	1.080	3	120.3113	1.080	3	120.3113	1.080	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:4:4:3:	3:3:3:	B-3:C-3:C-4:	C-4:C-4:C-4:N-3:	C[6a]-3:C-3:N-3:	N(BC[6a]Rh)(CC[6a]C)(CC3)	C(CH3)3(NBC)	C(C[6a]C[6a]2)(CB[5]Rh)(NBC)	N(BC[6a]Rh)(CC[6a]C)(CC3)	C(CH3)3(NBC)	C(C[6a]C[6a]2)(CB[5]Rh)(NBC)	124.2170	0.000	1	124.2170	0.000	1	124.3443	0.460	3	121.4080	11.135	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:4:4:3:	3:3:3:	B-3:C-3:C-4:	C-4:C-4:C-4:N-3:	C[6a]-3:C-3:N-3:	N(BC[6a]Rh)(CC[6a]C)(CC3)	C(CH3)3(NBC)	C(C[6a]C[6a]2)(CRhH)(NBC)	N(BC[6a]Rh)(CC[6a]C)(CC3)	C(CH3)3(NBC)	C(C[6a]C[6a]2)(CRhH)(NBC)	124.4080	0.946	2	124.4080	0.895	2	124.3443	0.460	3	121.4080	11.135	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:4:4:3:	3:3:3:	C-3:C-3:C-4:	C-4:C-4:C-4:N-3:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CC[6a]O)(CC3)	C(CH3)3(NCC)	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]C)(CC[6a]O)(CC3)	C(CH3)3(NCC)	C(C[6a]C[6a]2)(CCH)(NCC)	118.4717	1.229	3	118.4717	1.511	3	118.4717	1.511	3	121.4080	11.135	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:3:4:	4:4:4:3:	4:3:3:	B-3:C-3:C-4:	C-4:C-4:C-4:N-3:	C[5]-4:C-3:N-3:	N(BC[6a]Rh)(CC[5]C)(CC3)	C(CH3)3(NBC)	C(C[5]C[5]2Fe)(CRhH)(NBC)	N(BC[6a]Rh)(CC[5]C)(CC3)	C(CH3)3(NBC)	C(C[5]C[5]2Fe)(CRhH)(NBC)	122.3280	0.096	2	122.3280	0.009	2	122.3280	0.009	2	122.3280	0.009	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:2:3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-2:N-3:	N(CC[6a]N)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]N[6a])(NC[6a])(NCH)	N(CC[6a]N)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]N[6a])(NC[6a])(NCH)	120.6430	0.000	1	120.6430	0.000	1	120.6430	0.000	1	120.6430	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]N[5])(NCH)(O)	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]N[5])(NCH)(O)	121.4500	0.000	1	121.4500	0.000	1	120.8845	0.732	6	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]S[5])(NCH)(O)	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]S[5])(NCH)(O)	120.7714	0.905	5	120.7714	0.819	5	120.8845	0.732	6	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:S-1:	N(CC[5]S)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]S[5])(NCH)(S)	N(CC[5]S)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]S[5])(NCH)(S)	123.4880	0.000	1	123.4880	0.000	1	123.4880	0.000	1	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CH3)(H)	C(NCH)(H)3	C(C[5a]C[5a]2)(NCH)(O)	N(CC[5a]O)(CH3)(H)	C(NCH)(H)3	C(C[5a]C[5a]2)(NCH)(O)	122.1675	0.450	2	122.1675	0.203	2	121.5634	2.858	7	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CH3)(H)	C(NCH)(H)3	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CH3)(H)	C(NCH)(H)3	C(C[5a]C[5a]N[5a])(NCH)(O)	121.1365	2.253	4	121.1365	5.078	4	121.5634	2.858	7	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CH3)(H)	C(NCH)(H)3	C(C[5a]C[5a]O[5a])(NCH)(O)	N(CC[5a]O)(CH3)(H)	C(NCH)(H)3	C(C[5a]C[5a]O[5a])(NCH)(O)	122.0630	0.000	1	122.0630	0.000	1	121.5634	2.858	7	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(NCH)(H)	123.6467	0.619	3	123.6467	0.383	3	123.6467	0.383	3	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[5,6]N[6])(NCH)(O)	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[5,6]N[6])(NCH)(O)	123.5230	0.000	1	123.5230	0.000	1	121.8078	0.824	23	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(NCH)(O)	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(NCH)(O)	122.1470	0.680	10	122.1470	0.463	10	121.8078	0.824	23	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]N[6])(NCH)(O)	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]N[6])(NCH)(O)	121.3822	0.836	12	121.3822	0.700	12	121.8078	0.824	23	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:S-1:	N(CC[6]S)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(NCH)(S)	N(CC[6]S)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(NCH)(S)	124.4272	0.853	6	124.4272	0.727	6	124.4272	0.727	6	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]2)(NCH)(H)	N(CC[6a]H)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]2)(NCH)(H)	123.9200	0.000	1	123.9200	0.000	1	123.9200	0.000	1	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[5,6,6a]N[6a])(NCH)(O)	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[5,6,6a]N[6a])(NCH)(O)	123.7560	0.000	1	123.7560	0.000	1	121.8692	2.452	52	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[5,6a]C[6a])(NCH)(O)	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[5,6a]C[6a])(NCH)(O)	122.1475	0.289	2	122.1475	0.084	2	121.8692	2.452	52	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6,6a]C[6a])(NCH)(O)	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6,6a]C[6a])(NCH)(O)	122.3350	0.000	1	122.3350	0.000	1	121.8692	2.452	52	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6,6a]N[6a])(NCH)(O)	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6,6a]N[6a])(NCH)(O)	122.3390	0.000	1	122.3390	0.000	1	121.8692	2.452	52	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]2)(NCH)(O)	121.5153	1.743	35	121.5153	3.037	35	121.8692	2.452	52	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]N[6a])(NCH)(O)	122.6200	0.761	12	122.6200	0.580	12	121.8692	2.452	52	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]S)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]2)(NCH)(S)	N(CC[6a]S)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]2)(NCH)(S)	124.0944	0.459	8	124.0944	0.210	8	124.0944	0.210	8	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N[5]-3:N-3:O-1:	N(CN[5]O)(CH3)(H)	C(NCH)(H)3	C(N[5]C[5]2)(NCH)(O)	N(CN[5]O)(CH3)(H)	C(NCH)(H)3	C(N[5]C[5]2)(NCH)(O)	121.4950	0.000	1	121.4950	0.000	1	121.4950	0.000	1	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N[5]-3:N-3:S-1:	N(CN[5]S)(CH3)(H)	C(NCH)(H)3	C(N[5]C[5]2)(NCH)(S)	N(CN[5]S)(CH3)(H)	C(NCH)(H)3	C(N[5]C[5]2)(NCH)(S)	124.2385	0.483	2	124.2385	0.233	2	124.1573	0.136	3	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N[5]-3:N-3:S-1:	N(CN[5]S)(CH3)(H)	C(NCH)(H)3	C(N[5]C[5]N[5])(NCH)(S)	N(CN[5]S)(CH3)(H)	C(NCH)(H)3	C(N[5]C[5]N[5])(NCH)(S)	123.9950	0.000	1	123.9950	0.000	1	124.1573	0.136	3	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N[5a]-3:N-3:O-1:	N(CN[5a]O)(CH3)(H)	C(NCH)(H)3	C(N[5a]C[5a]2)(NCH)(O)	N(CN[5a]O)(CH3)(H)	C(NCH)(H)3	C(N[5a]C[5a]2)(NCH)(O)	119.1440	0.000	1	119.1440	0.000	1	119.1440	0.000	1	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N[6]-3:N-3:O-1:	N(CN[6]O)(CH3)(H)	C(NCH)(H)3	C(N[6]C[6]N[6])(NCH)(O)	N(CN[6]O)(CH3)(H)	C(NCH)(H)3	C(N[6]C[6]N[6])(NCH)(O)	120.8990	0.340	4	120.8990	0.115	4	120.8990	0.115	4	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N[6]-3:N-3:S-1:	N(CN[6]S)(CH3)(H)	C(NCH)(H)3	C(N[6]C[6]2)(NCH)(S)	N(CN[6]S)(CH3)(H)	C(NCH)(H)3	C(N[6]C[6]2)(NCH)(S)	123.7047	0.538	3	123.7047	0.289	3	123.7047	0.289	3	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:H-1:	N(CC[5a]H)(CH3)(O)	C(NCO)(H)3	C(C[5a]N[5a]S[5a])(NCO)(H)	N(CC[5a]H)(CH3)(O)	C(NCO)(H)3	C(C[5a]N[5a]S[5a])(NCO)(H)	120.0160	0.000	1	120.0160	0.000	1	120.0160	0.000	1	122.1711	2.541	120	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-2:	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]N[6])(NCH)(ORe)	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]N[6])(NCH)(ORe)	121.6160	0.000	1	121.6160	0.000	1	121.6160	0.000	1	123.4890	6.750	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:S-2:	N(CC[6]S)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(NCH)(SC)	N(CC[6]S)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(NCH)(SC)	126.4550	0.000	1	126.4550	0.000	1	126.4550	0.000	1	123.4890	6.750	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]2)(NCH)(OPd)	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	C(C[6a]C[6a]2)(NCH)(OPd)	122.3960	0.000	1	122.3960	0.000	1	122.3960	0.000	1	123.4890	6.750	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:N-3:	N(CC[6]N)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(NCH)2	N(CC[6]N)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(NCH)2	125.4970	1.003	2	125.4970	1.005	2	125.4970	1.005	2	124.2897	4.876	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	N-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(CC[6a]2)(CH3)(O)	C(NCO)(H)3	C(C[6a]C[6a]2)2(NCO)	N(CC[6a]2)(CH3)(O)	C(NCO)(H)3	C(C[6a]C[6a]2)2(NCO)	121.8750	0.000	1	121.8750	0.000	1	121.8750	0.000	1	124.2897	4.876	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:C-4:N-3:	N(CC[6]C)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(CH3)(NCH)	N(CC[6]C)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2)(CH3)(NCH)	125.6823	0.386	3	125.6823	0.149	3	125.6823	0.149	3	125.6823	0.149	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[3,5,5]-4:N-3:O-1:	N(CC[3,5,5]O)(CH3)(H)	C(NCH)(H)3	C(C[3,5,5]C[3,5]2C[5,5])(NCH)(O)	N(CC[3,5,5]O)(CH3)(H)	C(NCH)(H)3	C(C[3,5,5]C[3,5]2C[5,5])(NCH)(O)	120.5640	0.000	1	120.5640	0.000	1	120.5640	0.000	1	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CH3)(H)	C(NCH)(H)3	C(C[3]C[3,5]C[3]H)(NCH)(O)	N(CC[3]O)(CH3)(H)	C(NCH)(H)3	C(C[3]C[3,5]C[3]H)(NCH)(O)	118.2500	4.289	2	118.2500	18.398	2	120.0875	11.587	4	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CH3)(H)	C(NCH)(H)3	C(C[3]C[3]2N)(NCH)(O)	N(CC[3]O)(CH3)(H)	C(NCH)(H)3	C(C[3]C[3]2N)(NCH)(O)	121.9250	1.690	2	121.9250	2.856	2	120.0875	11.587	4	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CH3)(H)	C(NCH)(H)3	C(C[4]C[4]2N)(NCH)(O)	N(CC[4]O)(CH3)(H)	C(NCH)(H)3	C(C[4]C[4]2N)(NCH)(O)	122.2016	1.158	5	122.2016	1.340	5	122.2016	1.340	5	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5,5]-4:N-3:O-1:	N(CC[5,5]O)(CH3)(H)	C(NCH)(H)3	C(C[5,5]C[5,5]C[5]2)(NCH)(O)	N(CC[5,5]O)(CH3)(H)	C(NCH)(H)3	C(C[5,5]C[5,5]C[5]2)(NCH)(O)	122.0100	0.479	2	122.0100	0.230	2	122.0100	0.230	2	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5,6]-4:N-3:O-1:	N(CC[5,6]O)(CH3)(H)	C(NCH)(H)3	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	N(CC[5,6]O)(CH3)(H)	C(NCH)(H)3	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	121.7432	0.409	5	121.7432	0.168	5	121.7432	0.168	5	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]2Fe)(NCH)(O)	121.1448	0.207	4	121.1448	0.043	4	121.7365	1.160	12	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]N[5]C)(NCH)(O)	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]N[5]C)(NCH)(O)	120.8140	0.000	1	120.8140	0.000	1	121.7365	1.160	12	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]N[5]H)(NCH)(O)	122.0014	1.153	5	122.0014	1.328	5	121.7365	1.160	12	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]O[5]H)(NCH)(O)	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]O[5]H)(NCH)(O)	123.8980	0.000	1	123.8980	0.000	1	121.7365	1.160	12	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]O[5]N)(NCH)(O)	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	C(C[5]C[5]O[5]N)(NCH)(O)	121.5400	0.000	1	121.5400	0.000	1	121.7365	1.160	12	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6,6a]C[6]H)(NCH)(O)	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6,6a]C[6]H)(NCH)(O)	121.2950	0.000	1	121.2950	0.000	1	121.9363	1.319	9	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2H)(NCH)(O)	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]2H)(NCH)(O)	121.8610	0.748	3	121.8610	0.559	3	121.9363	1.319	9	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]N[6]H)(NCH)(O)	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]N[6]H)(NCH)(O)	122.1715	0.646	2	122.1715	0.417	2	121.9363	1.319	9	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]O[6]C)(NCH)(O)	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	C(C[6]C[6]O[6]C)(NCH)(O)	122.0687	2.052	3	122.0687	4.213	3	121.9363	1.319	9	121.6559	2.106	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:2:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(NCH)(CC)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(NCH)(CC)(H)2	C(C[6a]C[6a]2)(NCH)(O)	120.4723	2.193	3	120.4723	4.809	3	120.4165	3.218	4	120.9400	3.784	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:2:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(NCH)(CN)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(NCH)(CN)(H)2	C(C[6a]C[6a]2)(NCH)(O)	120.2490	0.000	1	120.2490	0.000	1	120.4165	3.218	4	120.9400	3.784	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:2:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:S-2:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CHHS)(H)	C(NCH)(SC)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CHHS)(H)	C(NCH)(SC)(H)2	C(C[6a]C[6a]2)(NCH)(O)	123.0340	0.000	1	123.0340	0.000	1	123.0340	0.000	1	120.9400	3.784	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:2:1:1:	3:4:3:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	C[6]-3:C-4:N-3:	N(CC[6]C)(CCHH)(H)	C(NCH)(CC)(H)2	C(C[6]C[6]2)(CH3)(NCH)	N(CC[6]C)(CCHH)(H)	C(NCH)(CC)(H)2	C(C[6]C[6]2)(CH3)(NCH)	124.9250	0.000	1	124.9250	0.000	1	124.9250	0.000	1	124.9250	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:2:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	C[3x6]-4:N-3:O-1:	N(CC[3x6]O)(CCHH)(H)	C(NCH)(CC)(H)2	C(C[3x6]C[6,6]3)(NCH)(O)	N(CC[3x6]O)(CCHH)(H)	C(NCH)(CC)(H)2	C(C[3x6]C[6,6]3)(NCH)(O)	120.9880	0.000	1	120.9880	0.000	1	120.9880	0.000	1	121.6660	0.450	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:2:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(NCH)(CC)(H)2	C(C[5]C[5]O[5]O)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(NCH)(CC)(H)2	C(C[5]C[5]O[5]O)(NCH)(O)	122.3300	0.000	1	122.3300	0.000	1	122.3300	0.000	1	121.6660	0.450	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:2:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(NCH)(CC)(H)2	C(C[6]C[6]2C)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(NCH)(CC)(H)2	C(C[6]C[6]2C)(NCH)(O)	121.6800	0.000	1	121.6800	0.000	1	121.6800	0.000	1	121.6660	0.450	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:	N(CC[5]H)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]2)(NCH)(H)	N(CC[5]H)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]2)(NCH)(H)	122.5350	0.000	1	122.5350	0.000	1	122.5350	0.000	1	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]S[5])(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]S[5])(NCH)(O)	119.1910	0.000	1	119.1910	0.000	1	119.1910	0.000	1	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	119.7142	1.157	6	119.7142	1.338	6	119.9014	1.360	7	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5a]N[5a]2)(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5a]N[5a]2)(NCH)(O)	121.0250	0.000	1	121.0250	0.000	1	119.9014	1.360	7	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CCH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CCH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	121.4451	1.040	11	121.4451	1.081	11	121.1317	1.250	52	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]N)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]N)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.0210	0.049	3	122.0210	0.002	3	121.1317	1.250	52	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]O)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]O)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	119.7947	0.499	3	119.7947	0.249	3	121.1317	1.250	52	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CClC)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CClC)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	122.3057	0.618	3	122.3057	0.381	3	121.1317	1.250	52	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHP)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHP)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	120.5460	0.000	1	120.5460	0.000	1	121.1317	1.250	52	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.1953	0.634	3	122.1953	0.402	3	121.1317	1.250	52	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	120.8378	1.084	28	120.8378	1.176	28	121.1317	1.250	52	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N[5]-3:N-3:S-1:	N(CN[5]S)(CCHH)(H)	C(COO)(NCH)(H)2	C(N[5]C[5]2)(NCH)(S)	N(CN[5]S)(CCHH)(H)	C(COO)(NCH)(H)2	C(N[5]C[5]2)(NCH)(S)	121.6040	0.000	1	121.6040	0.000	1	121.6040	0.000	1	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N[6]-3:N-3:O-1:	N(CN[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(N[6]C[6,6a]2)(NCH)(O)	N(CN[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(N[6]C[6,6a]2)(NCH)(O)	120.4350	0.000	1	120.4350	0.000	1	120.4350	0.000	1	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N[6]-3:N-3:S-1:	N(CN[6]S)(CCHH)(H)	C(CCH)(NCH)(H)2	C(N[6]C[6]2)(NCH)(S)	N(CN[6]S)(CCHH)(H)	C(CCH)(NCH)(H)2	C(N[6]C[6]2)(NCH)(S)	125.1925	0.043	2	125.1925	0.002	2	125.1925	0.002	2	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:N-3:H-1:H-1:	N[6]-3:N-3:O-1:	N(CN[6]O)(CHHN)(H)	C(NCC)(NCH)(H)2	C(N[6]C[6]2)(NCH)(O)	N(CN[6]O)(CHHN)(H)	C(NCC)(NCH)(H)2	C(N[6]C[6]2)(NCH)(O)	128.7900	1.427	2	128.7900	2.036	2	128.7900	2.036	2	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CCHH)(O)	C(COO)(NCO)(H)2	C(C[6a]C[6a]2)(NCO)(H)	N(CC[6a]H)(CCHH)(O)	C(COO)(NCO)(H)2	C(C[6a]C[6a]2)(NCO)(H)	120.8470	0.000	1	120.8470	0.000	1	120.8470	0.000	1	121.3344	3.560	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5a]-3:C[5]-3:N-3:	N(CC[5a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	N(CC[5a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	126.3400	0.000	1	126.3400	0.000	1	126.3400	0.000	1	127.0281	0.525	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCHH)(H)	C(CCH)(NCH)(H)2	C(C[6a]C[6a]2)(CCS)(NCH)	N(CC[6a]C)(CCHH)(H)	C(CCH)(NCH)(H)2	C(C[6a]C[6a]2)(CCS)(NCH)	128.0070	0.000	1	128.0070	0.000	1	127.7515	0.131	2	127.0281	0.525	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	N(CC[6a]C)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	127.4960	0.000	1	127.4960	0.000	1	127.7515	0.131	2	127.0281	0.525	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C[5]-3:N-3:	N(CC[6a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	N(CC[6a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	126.3320	0.191	2	126.3320	0.036	2	126.3320	0.036	2	127.0281	0.525	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C[6]-3:N-3:	N(CC[6a]C[6])(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	N(CC[6a]C[6])(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	127.6550	0.000	1	127.6550	0.000	1	127.6550	0.000	1	127.0281	0.525	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C[5]-3:N-3:	N(CC[6a]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	N(CC[6a]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	127.0895	0.842	4	127.0895	0.709	4	127.0895	0.709	4	127.0281	0.525	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C[6]-3:N-3:	N(CC[6a]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	N(CC[6a]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	126.7890	0.000	1	126.7890	0.000	1	126.7890	0.000	1	127.0281	0.525	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[3x6]-4:N-3:O-1:	N(CC[3x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[3x6]C[6,6]3)(NCH)(O)	N(CC[3x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[3x6]C[6,6]3)(NCH)(O)	122.4800	0.588	2	122.4800	0.346	2	122.4800	0.346	2	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[4x6]-4:N-3:O-1:	N(CC[4x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[4x6]C[4x6]2C[6,6])(NCH)(O)	N(CC[4x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[4x6]C[4x6]2C[6,6])(NCH)(O)	123.1070	0.000	1	123.1070	0.000	1	123.1070	0.000	1	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5,5,6]-4:N-3:O-1:	N(CC[5,5,6]O)(CCHH)(H)	C(CCH)(NCH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	N(CC[5,5,6]O)(CCHH)(H)	C(CCH)(NCH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	123.0210	0.000	1	123.0210	0.000	1	123.0210	0.000	1	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	120.8662	1.163	6	120.8662	1.352	6	120.5566	1.726	40	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	120.8811	1.019	13	120.8811	1.038	13	120.5566	1.726	40	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	120.3798	1.332	8	120.3798	1.774	8	120.5566	1.726	40	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]2Re)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]2Re)(NCH)(O)	118.9635	0.929	4	118.9635	0.863	4	120.5566	1.726	40	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	120.7469	1.598	9	120.7469	2.552	9	120.5566	1.726	40	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[6]C[6]2H)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[6]C[6]2H)(NCH)(O)	122.6340	0.000	1	122.6340	0.000	1	121.2028	0.956	10	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	121.9850	0.000	1	121.9850	0.000	1	121.2028	0.956	10	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6]C[6]2C)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6]C[6]2C)(NCH)(O)	121.7930	0.000	1	121.7930	0.000	1	121.2028	0.956	10	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6]C[6]2H)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6]C[6]2H)(NCH)(O)	120.6762	0.872	6	120.6762	0.760	6	121.2028	0.956	10	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	121.5590	0.000	1	121.5590	0.000	1	121.2028	0.956	10	120.8404	1.813	54	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:1:1:	4:3:2:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-4:N-3:O-2:	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(OPd)	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(OPd)	121.9010	0.000	1	121.9010	0.000	1	121.9010	0.000	1	121.9010	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHN)(H)	C(COO)(NCH)2(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHN)(H)	C(COO)(NCH)2(H)	C(C[6a]C[6a]2)(NCH)(O)	120.4390	0.000	1	120.4390	0.000	1	120.4390	0.000	1	120.4390	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]O)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]O)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.2670	0.000	1	122.2670	0.000	1	121.8378	2.703	6	121.8378	2.703	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	123.6195	1.158	2	123.6195	1.340	2	121.8378	2.703	6	121.8378	2.703	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.6575	0.438	2	120.6575	0.192	2	121.8378	2.703	6	121.8378	2.703	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CN[6]O)(CCHN)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CN[6]O)(CCHN)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	120.2060	0.000	1	120.2060	0.000	1	121.8378	2.703	6	121.8378	2.703	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:4:3:1:	3:3:3:	C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-3:C[6a]-3:N-3:	N(CC[6a]C[5])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	N(CC[6a]C[5])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	126.8057	1.486	3	126.8057	2.209	3	126.8057	2.209	3	126.8057	2.209	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CCCH)(H)	C(CN[4]O)(CH3)(NCH)(H)	C(C[4]C[4]N[4]C)(NCH)(O)	N(CC[4]O)(CCCH)(H)	C(CN[4]O)(CH3)(NCH)(H)	C(C[4]C[4]N[4]C)(NCH)(O)	121.9360	0.000	1	121.9360	0.000	1	121.9360	0.000	1	120.7088	3.620	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	122.5330	0.000	1	122.5330	0.000	1	120.5475	3.807	17	120.7088	3.620	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	120.4234	1.945	16	120.4234	3.781	16	120.5475	3.807	17	120.7088	3.620	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:4:3:1:	4:3:1:	C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5,5,6]-4:N-3:O-1:	N(CC[5,5,6]O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NCH)(O)	N(CC[5,5,6]O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NCH)(O)	122.2240	0.000	1	122.2240	0.000	1	122.2240	0.000	1	120.7088	3.620	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	3:4:4:4:	3:3:1:	C-3:C-4:Cl-1:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(Cl)	C(NClC)(CH3)3	C(C[6a]C[6a]2)(NClC)(O)	N(CC[6a]O)(CC3)(Cl)	C(NClC)(CH3)3	C(C[6a]C[6a]2)(NClC)(O)	123.6910	0.000	1	123.6910	0.000	1	123.6910	0.000	1	123.6910	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:2:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-2:N-3:	N(CC[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(NC[6a])(NCH)	N(CC[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(NC[6a])(NCH)	124.6840	0.000	1	124.6840	0.000	1	124.6875	0.000	2	124.6875	0.000	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:2:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-2:N-3:	N(CC[6a]N)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NC[6a])(NCH)	N(CC[6a]N)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NC[6a])(NCH)	124.6910	0.000	1	124.6910	0.000	1	124.6875	0.000	2	124.6875	0.000	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:N-3:H-1:	N(CC[5]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]N[5])(NCH)(H)	N(CC[5]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]N[5])(NCH)(H)	122.6557	1.981	3	122.6557	3.923	3	123.7941	1.925	9	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:N-3:H-1:	N(CC[5]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5]C[5]2)(NCH)(H)	N(CC[5]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5]C[5]2)(NCH)(H)	124.3633	0.587	6	124.3633	0.344	6	123.7941	1.925	9	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5]C[5]S[5])(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5]C[5]S[5])(NCH)(O)	122.1407	2.176	4	122.1407	4.734	4	122.0820	3.568	5	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	C(C[5]C[5]2)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	C(C[5]C[5]2)(NCH)(O)	121.8470	0.000	1	121.8470	0.000	1	122.0820	3.568	5	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:	N(CC[5a]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(H)	N(CC[5a]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(H)	124.3033	1.432	3	124.3033	2.052	3	124.3518	1.032	5	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:	N(CC[5a]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(H)	N(CC[5a]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(H)	124.4910	0.000	1	124.4910	0.000	1	124.3518	1.032	5	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:	N(CC[5a]H)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(H)	N(CC[5a]H)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(H)	124.3580	0.000	1	124.3580	0.000	1	124.3518	1.032	5	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	120.5603	1.000	6	120.5603	1.001	6	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a,6a]N[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a,6a]N[5a])(NCH)(O)	123.5387	0.420	3	123.5387	0.177	3	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]2)(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]2)(NCH)(O)	123.5165	0.749	2	123.5165	0.561	2	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	122.7332	1.883	22	122.7332	3.546	22	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]O[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]O[5a])(NCH)(O)	128.7200	0.000	1	128.7200	0.000	1	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	C(C[5a]C[5a]2)(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	C(C[5a]C[5a]2)(NCH)(O)	121.8690	0.000	1	121.8690	0.000	1	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	122.3320	0.000	1	122.3320	0.000	1	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5a]C[5a]O[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5a]C[5a]O[5a])(NCH)(O)	121.4510	0.000	1	121.4510	0.000	1	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	122.5844	1.228	8	122.5844	1.507	8	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5a]C[5a]S[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5a]C[5a]S[5a])(NCH)(O)	121.5255	0.107	2	121.5255	0.011	2	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5a]N[5a]2)(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5a]N[5a]2)(NCH)(O)	119.4870	0.178	2	119.4870	0.032	2	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	121.6450	0.000	1	121.6450	0.000	1	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	120.7960	0.000	1	120.7960	0.000	1	122.3658	3.662	51	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CC3)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CC3)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	123.6057	0.803	3	123.6057	0.645	3	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6,6a]C[6])(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6,6a]C[6])(NCH)(H)	123.5133	0.904	6	123.5133	0.817	6	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	123.7561	1.272	7	123.7561	1.617	7	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CCHO)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CCHO)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	124.1943	2.058	3	124.1943	4.236	3	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6]C[6,6a]C[6])(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6]C[6,6a]C[6])(NCH)(H)	124.9420	1.021	2	124.9420	1.043	2	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	123.7520	1.912	2	123.7520	3.656	2	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	124.7567	1.177	3	124.7567	1.385	3	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]C[6,6a]C[6])(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]C[6,6a]C[6])(NCH)(H)	124.7930	1.732	3	124.7930	2.999	3	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	123.5137	1.029	6	123.5137	1.059	6	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6,6a]C[6])(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6,6a]C[6])(NCH)(H)	126.0790	0.000	1	126.0790	0.000	1	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	123.4700	0.711	3	123.4700	0.506	3	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	123.1688	0.470	4	123.1688	0.221	4	123.8850	1.445	43	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	122.6322	0.914	4	122.6322	0.836	4	121.8018	3.840	49	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(O)	122.1870	0.730	4	122.1870	0.533	4	121.8018	3.840	49	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	123.4370	0.000	2	123.4370	0.000	2	121.8018	3.840	49	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	122.2935	1.941	21	122.2935	3.769	21	121.8018	3.840	49	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(O)	122.9970	0.000	1	122.9970	0.000	1	121.8018	3.840	49	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]N[5,6]C[6])(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]N[5,6]C[6])(NCH)(O)	121.7380	0.000	1	121.7380	0.000	1	121.8018	3.840	49	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	120.5774	2.092	16	120.5774	4.377	16	121.8018	3.840	49	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)	N(CC[6a]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)	125.3802	1.124	10	125.3802	1.264	10	124.7943	2.079	15	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)	N(CC[6a]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)	125.7190	0.000	1	125.7190	0.000	1	124.7943	2.079	15	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)	N(CC[6a]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)	123.0982	0.804	4	123.0982	0.646	4	124.7943	2.079	15	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CBrCH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CBrCH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.0950	0.000	1	122.0950	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.6470	0.000	1	122.6470	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a,6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a,6a]2)(NCH)(O)	123.6790	0.000	1	123.6790	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a,6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a,6a]N[6a])(NCH)(O)	122.1685	0.296	2	122.1685	0.088	2	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.1672	1.325	72	122.1672	1.755	72	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	122.8348	1.134	38	122.8348	1.285	38	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	120.3100	0.474	2	120.3100	0.224	2	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CCHO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CCHO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.2656	0.946	5	122.2656	0.896	5	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	127.5670	0.000	1	127.5670	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[5a]C[6a]C)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[5a]C[6a]C)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	124.4915	1.095	2	124.4915	1.200	2	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	121.5600	0.000	1	121.5600	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	123.0560	0.813	7	123.0560	0.660	7	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	122.4530	0.000	1	122.4530	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	125.0910	0.000	1	125.0910	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.2018	1.158	10	122.2018	1.340	10	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	121.1837	1.460	6	121.1837	2.131	6	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.3990	0.000	1	122.3990	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CCdOO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CCdOO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	121.4470	0.000	1	121.4470	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CClCH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CClCH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	121.5510	1.043	4	121.5510	1.087	4	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	121.4590	0.000	1	121.4590	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CFHH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CFHH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	120.0880	0.000	1	120.0880	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.1387	2.677	7	122.1387	7.166	7	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	120.9060	0.000	1	120.9060	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a,6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a,6a]N[6a])(NCH)(O)	122.9280	0.000	1	122.9280	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.0956	1.223	95	122.0956	1.496	95	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	122.7699	1.446	65	122.7699	2.090	65	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	121.4646	1.505	46	121.4646	2.264	46	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	123.0725	1.174	11	123.0725	1.378	11	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.5084	1.800	21	122.5084	3.240	21	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	124.5250	0.000	1	124.5250	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	122.7670	0.000	1	122.7670	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CHOO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CHOO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	121.0520	0.000	1	121.0520	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	121.4802	0.450	4	121.4802	0.202	4	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	121.3630	0.000	1	121.3630	0.000	1	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	123.2933	0.626	4	123.2933	0.392	4	122.2890	2.085	418	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]S)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(S)	N(CC[6a]S)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(S)	123.4273	2.032	3	123.4273	4.127	3	124.7295	1.570	18	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]S)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(S)	N(CC[6a]S)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(S)	124.5210	0.000	1	124.5210	0.000	1	124.7295	1.570	18	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]S)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(S)	N(CC[6a]S)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(S)	125.1605	0.282	2	125.1605	0.080	2	124.7295	1.570	18	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]S)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(S)	N(CC[6a]S)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(S)	125.0006	1.043	12	125.0006	1.088	12	124.7295	1.570	18	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:Se-1:	N(CC[6a]Se)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(Se)	N(CC[6a]Se)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(Se)	124.7330	0.000	1	124.7330	0.000	1	124.7330	0.000	1	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:O-1:	N(CN[5]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	C(N[5]C[5]2)(NCH)(O)	N(CN[5]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	C(N[5]C[5]2)(NCH)(O)	122.4690	0.000	1	122.4690	0.000	1	121.8443	0.221	4	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:O-1:	N(CN[5]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(N[5]C[5]2)(NCH)(O)	N(CN[5]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(N[5]C[5]2)(NCH)(O)	121.3290	0.000	1	121.3290	0.000	1	121.8443	0.221	4	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:O-1:	N(CN[5]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	C(N[5]C[5]S[5])(NCH)(O)	N(CN[5]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	C(N[5]C[5]S[5])(NCH)(O)	121.7720	0.000	1	121.7720	0.000	1	121.8443	0.221	4	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:O-1:	N(CN[5]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(N[5]C[5,6a]C[5])(NCH)(O)	N(CN[5]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(N[5]C[5,6a]C[5])(NCH)(O)	121.8070	0.000	1	121.8070	0.000	1	121.8443	0.221	4	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:S-1:	N(CN[5]S)(CCHH)(H)	C(CH3)(NCH)(H)2	C(N[5]C[5]N[5])(NCH)(S)	N(CN[5]S)(CCHH)(H)	C(CH3)(NCH)(H)2	C(N[5]C[5]N[5])(NCH)(S)	123.5953	0.680	3	123.5953	0.462	3	123.5953	0.462	3	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:Se-1:	N(CN[5]Se)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(N[5]C[5]2)(NCH)(Se)	N(CN[5]Se)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(N[5]C[5]2)(NCH)(Se)	124.9620	0.000	1	124.9620	0.000	1	124.9620	0.000	1	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N[6]-3:N-3:O-1:	N(CN[6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(N[6]C[6]2)(NCH)(O)	N(CN[6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(N[6]C[6]2)(NCH)(O)	120.8090	0.413	2	120.8090	0.171	2	120.8090	0.171	2	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	P-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CHHP)(H)	C(PCCO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CHHP)(H)	C(PCCO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	118.7940	0.000	1	118.7940	0.000	1	118.7940	0.000	1	122.5351	2.807	625	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-2:	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(OCo)	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(OCo)	123.9250	0.000	1	123.9250	0.000	1	123.9250	0.000	1	122.9755	2.672	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-2:	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(OFe)	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(OFe)	122.3140	1.044	4	122.3140	1.091	4	121.9542	1.465	5	122.9755	2.672	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-2:	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(OLi)	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(OLi)	120.5150	0.000	1	120.5150	0.000	1	121.9542	1.465	5	122.9755	2.672	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:S-2:	N(CC[6]S)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(SPd)	N(CC[6]S)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(SPd)	122.5145	0.217	2	122.5145	0.047	2	122.5145	0.047	2	122.9755	2.672	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[6a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(ORe)	N(CC[6a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(ORe)	123.0170	0.000	1	123.0170	0.000	1	123.0170	0.000	1	122.9755	2.672	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:S-2:	N(CC[6a]S)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(SPd)	N(CC[6a]S)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(SPd)	125.4945	1.258	2	125.4945	1.582	2	125.4945	1.582	2	122.9755	2.672	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:C[6a]-3:N-3:	N(CC[6a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	N(CC[6a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	128.7130	0.000	1	128.7130	0.000	1	127.1080	1.964	3	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:C[6a]-3:N-3:	N(CC[6a]C[5])(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	N(CC[6a]C[5])(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	126.3055	0.252	2	126.3055	0.064	2	127.1080	1.964	3	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5]-3:N-3:	N(CC[5a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	N(CC[5a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	126.3410	0.000	1	126.3410	0.000	1	128.0733	2.169	4	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5]-3:N-3:	N(CC[5a]C[5])(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	N(CC[5a]C[5])(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	128.2450	0.000	1	128.2450	0.000	1	128.0733	2.169	4	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5]-3:N-3:	N(CC[5a]C[5])(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	N(CC[5a]C[5])(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	127.7910	0.000	1	127.7910	0.000	1	128.0733	2.169	4	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5]-3:N-3:	N(CC[5a]C[5])(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NCH)	N(CC[5a]C[5])(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NCH)	129.9160	0.000	1	129.9160	0.000	1	128.0733	2.169	4	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C[6]-3:N-3:	N(CC[5a]C[6])(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(NCH)	N(CC[5a]C[6])(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(NCH)	125.2445	1.132	2	125.2445	1.282	2	125.2445	1.282	2	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:C[6a]-3:N-3:	N(CC[6a]C[6])(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]P[6])(C[6a]C[6a]2)(NCH)	N(CC[6a]C[6])(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]P[6])(C[6a]C[6a]2)(NCH)	126.8660	0.000	1	126.8660	0.000	1	126.8660	0.000	1	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6a]C[6a]2)(CCC)(NCH)	N(CC[6a]C)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6a]C[6a]2)(CCC)(NCH)	125.6420	0.000	1	125.6420	0.000	1	125.2525	0.303	2	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	N(CC[6a]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	124.8630	0.000	1	124.8630	0.000	1	125.2525	0.303	2	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[5]-3:N-3:	N(CC[6a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	N(CC[6a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	127.7770	0.031	2	127.7770	0.001	2	127.9987	0.148	3	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[5]-3:N-3:	N(CC[6a]C[5])(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	N(CC[6a]C[5])(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	128.4420	0.000	1	128.4420	0.000	1	127.9987	0.148	3	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(CC[6a]2)(CCHH)(H)	C(CCHN)(NCH)(H)2	C(C[6a]C[6a]2)2(NCH)	N(CC[6a]2)(CCHH)(H)	C(CCHN)(NCH)(H)2	C(C[6a]C[6a]2)2(NCH)	124.4327	0.321	3	124.4327	0.103	3	124.4327	0.103	3	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)2	N(CC[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)2	126.8755	2.654	2	126.8755	7.043	2	126.2109	3.065	7	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NPtH)(NCH)	N(CC[6a]N)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NPtH)(NCH)	127.6680	0.000	1	127.6680	0.000	1	126.2109	3.065	7	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)2	N(CC[6a]N)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)2	126.4145	1.214	2	126.4145	1.474	2	126.2109	3.065	7	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)2	N(CC[6a]N)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)2	124.6140	1.298	2	124.6140	1.685	2	126.2109	3.065	7	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N[6a]-3:N-3:N-3:	N(CN[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(N[6a]C[6a]N[6a])(NCH)2	N(CN[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(N[6a]C[6a]N[6a])(NCH)2	124.4810	2.393	2	124.4810	5.726	2	124.4810	5.726	2	126.3411	3.141	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:C-4:N-3:	N(CC[5]C)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]2)(CH3)(NCH)	N(CC[5]C)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]2)(CH3)(NCH)	127.5790	0.000	1	127.5790	0.000	1	126.1120	4.304	2	127.1904	1.160	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:C-4:N-3:	N(CC[5]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5]C[5]2)(CCHH)(NCH)	N(CC[5]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5]C[5]2)(CCHH)(NCH)	124.6450	0.000	1	124.6450	0.000	1	126.1120	4.304	2	127.1904	1.160	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:C-4:N-3:	N(CC[6]C)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	N(CC[6]C)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	126.9970	0.000	1	126.9970	0.000	1	127.3865	0.687	11	127.1904	1.160	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:C-4:N-3:	N(CC[6]C)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	N(CC[6]C)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	126.7280	0.000	1	126.7280	0.000	1	127.3865	0.687	11	127.1904	1.160	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:C-4:N-3:	N(CC[6]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	N(CC[6]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	127.6696	0.910	5	127.6696	0.828	5	127.3865	0.687	11	127.1904	1.160	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:C-4:N-3:	N(CC[6]C)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	N(CC[6]C)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	127.1310	0.000	1	127.1310	0.000	1	127.3865	0.687	11	127.1904	1.160	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:C-4:N-3:	N(CC[6]C)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]P[6])(CH3)(NCH)	N(CC[6]C)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]P[6])(CH3)(NCH)	127.9915	0.144	2	127.9915	0.021	2	127.3865	0.687	11	127.1904	1.160	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:C-4:N-3:	N(CC[6]C)(CCHH)(H)	C(CHOO)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	N(CC[6]C)(CCHH)(H)	C(CHOO)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	126.0640	0.000	1	126.0640	0.000	1	127.3865	0.687	11	127.1904	1.160	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	C(C[3]C[3]2O)(NCH)(O)	N(CC[3]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	C(C[3]C[3]2O)(NCH)(O)	123.9980	0.000	1	123.9980	0.000	1	122.5720	4.067	2	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[3]C[3]2H)(NCH)(O)	N(CC[3]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[3]C[3]2H)(NCH)(O)	121.1460	0.000	1	121.1460	0.000	1	122.5720	4.067	2	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[3x4,3x6]-4:N-3:O-1:	N(CC[3x4,3x6]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	N(CC[3x4,3x6]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	121.7670	0.000	1	121.7670	0.000	1	121.7670	0.000	1	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[4,5,6]-4:N-3:O-1:	N(CC[4,5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[4,5,6]C[4,5]C[4,6]N[5,6])(NCH)(O)	N(CC[4,5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[4,5,6]C[4,5]C[4,6]N[5,6])(NCH)(O)	121.8620	0.000	1	121.8620	0.000	1	121.8620	0.000	1	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[4]C[4]2N[5])(NCH)(O)	N(CC[4]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[4]C[4]2N[5])(NCH)(O)	122.9530	0.000	1	122.9530	0.000	1	122.4495	2.383	4	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[4]C[4]2H)(NCH)(O)	N(CC[4]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[4]C[4]2H)(NCH)(O)	122.0420	0.000	1	122.0420	0.000	1	122.4495	2.383	4	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[4]N[6,6]C[4]2)(NCH)(O)	N(CC[4]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[4]N[6,6]C[4]2)(NCH)(O)	124.2350	0.000	1	124.2350	0.000	1	122.4495	2.383	4	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[4]C[4]2H)(NCH)(O)	N(CC[4]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[4]C[4]2H)(NCH)(O)	120.5680	0.000	1	120.5680	0.000	1	122.4495	2.383	4	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5,5,6]-4:N-3:O-1:	N(CC[5,5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	N(CC[5,5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	122.9877	0.834	6	122.9877	0.696	6	122.9877	0.696	6	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5,6]-4:N-3:O-1:	N(CC[5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5,6]C[5,5,6]C[5,6]S)(NCH)(O)	N(CC[5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5,6]C[5,5,6]C[5,6]S)(NCH)(O)	122.8510	0.000	1	122.8510	0.000	1	122.5498	0.901	6	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5,6]-4:N-3:O-1:	N(CC[5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5,6]C[5,6]2C[5])(NCH)(O)	N(CC[5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5,6]C[5,6]2C[5])(NCH)(O)	122.0950	0.000	1	122.0950	0.000	1	122.5498	0.901	6	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5,6]-4:N-3:O-1:	N(CC[5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	N(CC[5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	122.5883	1.183	4	122.5883	1.400	4	122.5498	0.901	6	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	122.7835	0.378	2	122.7835	0.143	2	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	C(C[5]C[6a]C[5]2)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	C(C[5]C[6a]C[5]2)(NCH)(O)	122.6990	0.123	2	122.6990	0.015	2	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	121.9610	0.000	1	121.9610	0.000	1	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]2Re)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]2Re)(NCH)(O)	121.4690	1.232	2	121.4690	1.517	2	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	122.7367	0.375	3	122.7367	0.141	3	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]N[5,5]C[5]H)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]N[5,5]C[5]H)(NCH)(O)	123.1330	0.000	1	123.1330	0.000	1	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5]H)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5]H)(NCH)(O)	128.1350	0.000	1	128.1350	0.000	1	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	120.1940	0.000	1	120.1940	0.000	1	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	122.5670	0.283	2	122.5670	0.080	2	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5]C[5]2H)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CH3)(NCH)(H)2	C(C[5]C[5]2H)(NCH)(O)	121.7520	0.000	1	121.7520	0.000	1	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	122.0854	1.195	9	122.0854	1.427	9	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5]C[5]N[5]C)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[5]C[5]N[5]C)(NCH)(O)	122.4130	0.000	1	122.4130	0.000	1	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	121.4450	0.668	2	121.4450	0.446	2	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	121.9235	0.851	6	121.9235	0.724	6	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	122.3917	0.684	3	122.3917	0.468	3	122.3030	1.769	37	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:S-1:	N(CC[5]S)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(S)	N(CC[5]S)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(S)	125.7117	0.224	3	125.7117	0.050	3	125.7117	0.050	3	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	C(C[6]C[6]2O)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	C(C[6]C[6]2O)(NCH)(O)	123.7080	1.340	4	123.7080	1.796	4	128.6241	19.349	14	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]2C)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]2C)(NCH)(O)	131.6707	1.005	8	131.6707	1.010	8	128.6241	19.349	14	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	131.6110	0.000	1	131.6110	0.000	1	128.6241	19.349	14	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6]C[6]2C)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6]C[6]2C)(NCH)(O)	120.9280	0.000	1	120.9280	0.000	1	128.6241	19.349	14	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	S-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CHHS)(H)	C(SO3)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CHHS)(H)	C(SO3)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	123.1640	0.000	1	123.1640	0.000	1	122.9707	0.060	3	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	S-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CHHS)(H)	C(SO3)(NCH)(H)2	C(C[5]C[5]2H)(NCH)(O)	N(CC[5]O)(CHHS)(H)	C(SO3)(NCH)(H)2	C(C[5]C[5]2H)(NCH)(O)	122.8740	0.255	2	122.8740	0.065	2	122.9707	0.060	3	123.6856	10.354	77	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:2:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-2:	N(CC[5]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(OPd)	N(CC[5]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(OPd)	123.4480	0.406	2	123.4480	0.165	2	123.4480	0.165	2	123.4480	0.165	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	6:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5x3,5x5,20x6]-6:N-3:O-1:	N(CC[5x3,5x5,20x6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(O)	N(CC[5x3,5x5,20x6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(O)	123.0520	0.000	1	123.0520	0.000	1	123.0520	0.000	1	123.0520	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:C-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CH3)(NCH)(CC)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(NCH)(CC)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.9320	0.000	1	120.9320	0.000	1	120.9320	0.000	1	124.3260	23.038	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:O-2:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHO)(H)	C(CHHN)(NCH)(OH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCHO)(H)	C(CHHN)(NCH)(OH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	127.7200	0.000	1	127.7200	0.000	1	127.7200	0.000	1	124.3260	23.038	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	121.1774	1.567	5	121.1774	2.455	5	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	122.1200	0.000	1	122.1200	0.000	1	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	120.3540	0.000	1	120.3540	0.000	1	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	121.2397	1.915	3	121.2397	3.669	3	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	120.3610	2.737	2	120.3610	7.488	2	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	121.9780	0.472	3	121.9780	0.222	3	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	121.7560	0.000	1	121.7560	0.000	1	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	121.9400	0.000	1	121.9400	0.000	1	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	121.8995	1.568	2	121.8995	2.458	2	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[5a]C[5a]2)(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[5a]C[5a]2)(NCH)(O)	121.3575	2.423	2	121.3575	5.872	2	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	119.8330	0.083	2	119.8330	0.007	2	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	119.1145	0.244	2	119.1145	0.060	2	121.0736	2.175	25	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	N(CC[6]H)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	124.1540	0.000	1	124.1540	0.000	1	124.8471	1.131	8	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	125.2525	0.626	2	125.2525	0.392	2	124.8471	1.131	8	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCCH)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCCH)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	126.1125	0.534	2	126.1125	0.285	2	124.8471	1.131	8	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	123.3570	0.000	1	123.3570	0.000	1	124.8471	1.131	8	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	124.2680	0.580	2	124.2680	0.336	2	124.8471	1.131	8	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6]C[6]2)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6]C[6]2)(NCH)(O)	122.0190	0.325	2	122.0190	0.106	2	122.0190	0.106	2	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)	N(CC[6a]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)	122.4210	0.000	1	122.4210	0.000	1	123.7480	3.522	2	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)	N(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)	125.0750	0.000	1	125.0750	0.000	1	123.7480	3.522	2	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC3)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC3)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.1390	0.000	1	123.1390	0.000	1	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.3932	1.880	5	121.3932	3.535	5	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	122.7340	0.000	1	122.7340	0.000	1	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.0373	2.040	12	121.0373	4.164	12	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CCO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CCO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.7860	0.000	1	122.7860	0.000	1	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.5573	0.977	12	121.5573	0.955	12	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	122.2370	0.554	2	122.2370	0.307	2	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.3656	1.554	23	122.3656	2.414	23	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCOO)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCOO)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	117.7280	0.000	1	117.7280	0.000	1	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.4270	2.469	2	121.4270	6.097	2	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	123.0553	2.001	7	123.0553	4.003	7	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HO)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HO)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.5440	0.000	1	120.5440	0.000	1	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.0278	0.325	6	122.0278	0.106	6	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.1897	2.613	3	120.1897	6.830	3	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.2490	2.234	13	122.2490	4.990	13	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	121.5010	0.280	2	121.5010	0.078	2	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.8830	0.544	2	120.8830	0.296	2	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HS)(COS)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HS)(COS)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	118.4890	0.000	1	118.4890	0.000	1	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.5384	2.275	16	121.5384	5.175	16	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.7303	1.005	21	121.7303	1.010	21	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	120.7860	2.765	2	120.7860	7.644	2	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.5089	2.291	7	121.5089	5.251	7	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CHHS)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CHHS)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	118.6640	0.000	1	118.6640	0.000	1	121.7263	3.200	142	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N[6]-3:N-3:O-1:	N(CN[6]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	C(N[6]C[6]2)(NCH)(O)	N(CN[6]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	C(N[6]C[6]2)(NCH)(O)	120.2280	0.000	1	120.2280	0.000	1	120.2280	0.000	1	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	P-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHP)(H)	C(PO3)(CCO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHP)(H)	C(PO3)(CCO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.6200	0.000	1	120.6200	0.000	1	120.6200	0.000	1	121.7853	3.415	181	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[5]-3:N-3:	N(CC[6a]C[5])(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	N(CC[6a]C[5])(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	126.3320	0.000	1	126.3320	0.000	1	127.3100	0.373	6	125.6790	4.785	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[5]-3:N-3:	N(CC[6a]C[5])(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	N(CC[6a]C[5])(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	127.5730	0.459	3	127.5730	0.210	3	127.3100	0.373	6	125.6790	4.785	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[5]-3:N-3:	N(CC[6a]C[5])(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	N(CC[6a]C[5])(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	127.4045	0.514	2	127.4045	0.264	2	127.3100	0.373	6	125.6790	4.785	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6]-3:N-3:	N(CC[6a]C[6])(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	N(CC[6a]C[6])(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	125.5080	0.464	2	125.5080	0.215	2	125.5080	0.215	2	125.6790	4.785	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:3:	C-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(CC[6a]2)(CCCH)(O)	C(CCHH)(CCH)(NCO)(H)	C(C[6a]C[6a]2)2(NCO)	N(CC[6a]2)(CCCH)(O)	C(CCHH)(CCH)(NCO)(H)	C(C[6a]C[6a]2)2(NCO)	122.4340	0.000	1	122.4340	0.000	1	122.5310	0.009	3	125.6790	4.785	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:3:	C-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(CC[6a]2)(CCCH)(O)	C(CC[6a]HH)(COO)(NCO)(H)	C(C[6a]C[6a]2)2(NCO)	N(CC[6a]2)(CCCH)(O)	C(CC[6a]HH)(COO)(NCO)(H)	C(C[6a]C[6a]2)2(NCO)	122.5795	0.060	2	122.5795	0.004	2	122.5310	0.009	3	125.6790	4.785	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-3:C-4:N-3:	N(CC[5]C)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5]C[5]2)(CH3)(NCH)	N(CC[5]C)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5]C[5]2)(CH3)(NCH)	127.7270	0.000	1	127.7270	0.000	1	127.7270	0.000	1	127.7270	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	121.9895	1.323	2	121.9895	1.750	2	121.7809	2.082	21	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	121.3000	0.000	1	121.3000	0.000	1	121.7809	2.082	21	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	121.4857	1.062	4	121.4857	1.129	4	121.7809	2.082	21	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[3]C[3]N[3]H)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[3]C[3]N[3]H)(NCH)(O)	123.6672	0.508	4	123.6672	0.258	4	121.7809	2.082	21	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	120.7908	1.178	5	120.7908	1.387	5	121.7809	2.082	21	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	120.2735	0.685	2	120.2735	0.469	2	121.7809	2.082	21	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[3]C[3]2C)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[3]C[3]2C)(NCH)(O)	122.5195	2.060	2	122.5195	4.243	2	121.7809	2.082	21	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	121.9670	0.000	1	121.9670	0.000	1	121.7809	2.082	21	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3x6]-4:N-3:O-1:	N(CC[3x6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	N(CC[3x6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	122.9820	0.000	1	122.9820	0.000	1	122.9820	0.000	1	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[4,6]-4:N-3:O-1:	N(CC[4,6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[4,6]C[4,6]2O[6])(NCH)(O)	N(CC[4,6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[4,6]C[4,6]2O[6])(NCH)(O)	120.6700	0.503	4	120.6700	0.253	4	120.6700	0.253	4	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[4]C[4]2C)(NCH)(O)	N(CC[4]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[4]C[4]2C)(NCH)(O)	122.0430	1.392	2	122.0430	1.937	2	121.2959	0.837	7	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[4]C[4]2N)(NCH)(O)	N(CC[4]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[4]C[4]2N)(NCH)(O)	120.9053	0.853	3	120.9053	0.728	3	121.2959	0.837	7	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[4]C[4]2N)(NCH)(O)	N(CC[4]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[4]C[4]2N)(NCH)(O)	121.0920	0.000	1	121.0920	0.000	1	121.2959	0.837	7	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[4]C[4]N[4]C)(NCH)(O)	N(CC[4]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[4]C[4]N[4]C)(NCH)(O)	121.1770	0.000	1	121.1770	0.000	1	121.2959	0.837	7	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5,5,6]-4:N-3:O-1:	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]CH)(COO)(NCH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(NCH)(O)	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]CH)(COO)(NCH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(NCH)(O)	122.6510	0.000	1	122.6510	0.000	1	122.6510	0.000	1	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5,6]-4:N-3:O-1:	N(CC[5,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6]N)(NCH)(O)	N(CC[5,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6]N)(NCH)(O)	120.1750	0.000	1	120.1750	0.000	1	120.1750	0.000	1	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC3)(CNO)(NCH)(H)	C(C[5]C[5]O[5]C)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC3)(CNO)(NCH)(H)	C(C[5]C[5]O[5]C)(NCH)(O)	125.6030	0.000	1	125.6030	0.000	1	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[5]C[5]2N)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[5]C[5]2N)(NCH)(O)	120.9276	1.340	8	120.9276	1.795	8	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	122.6493	0.692	3	122.6493	0.479	3	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	120.0630	0.000	1	120.0630	0.000	1	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[5]C[5]2N)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[5]C[5]2N)(NCH)(O)	120.4396	1.286	7	120.4396	1.655	7	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	119.5820	0.417	2	119.5820	0.174	2	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[5]C[5]2H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[5]C[5]2H)(NCH)(O)	123.0725	1.240	2	123.0725	1.537	2	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[5]C[5]2N)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[5]C[5]2N)(NCH)(O)	120.9928	1.923	6	120.9928	3.699	6	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	120.7678	1.815	9	120.7678	3.295	9	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	123.4625	0.187	2	123.4625	0.035	2	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[5]C[5]2N)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[5]C[5]2N)(NCH)(O)	121.2618	1.791	4	121.2618	3.206	4	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	121.0525	1.365	2	121.0525	1.864	2	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	118.8375	1.098	4	118.8375	1.207	4	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	120.8965	1.263	4	120.8965	1.596	4	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	121.4917	2.840	6	121.4917	8.064	6	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	121.6372	1.267	13	121.6372	1.605	13	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	121.9074	0.486	5	121.9074	0.237	5	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	121.4020	1.898	4	121.4020	3.601	4	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5]C[5]2H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5]C[5]2H)(NCH)(O)	122.4940	0.000	1	122.4940	0.000	1	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	121.3625	0.624	2	121.3625	0.390	2	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HO)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HO)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	123.7640	1.417	2	123.7640	2.008	2	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	120.9204	1.061	5	120.9204	1.126	5	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[5]C[5]2H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[5]C[5]2H)(NCH)(O)	121.1022	0.812	4	121.1022	0.659	4	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	122.1739	0.590	7	122.1739	0.348	7	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[5]C[5]2H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[5]C[5]2H)(NCH)(O)	121.2957	1.286	3	121.2957	1.653	3	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	124.2115	0.002	2	124.2115	0.000	2	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CHHO)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CHHO)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	123.1320	1.409	2	123.1320	1.984	2	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	119.6280	1.226	2	119.6280	1.503	2	121.3760	2.790	113	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6,6]-4:N-3:O-1:	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	120.7060	0.000	1	120.7060	0.000	1	119.6970	2.700	3	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6,6]-4:N-3:O-1:	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	117.8010	0.000	1	117.8010	0.000	1	119.6970	2.700	3	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6,6]-4:N-3:O-1:	N(CC[6,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	N(CC[6,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	120.5840	0.000	1	120.5840	0.000	1	119.6970	2.700	3	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	122.0680	0.000	1	122.0680	0.000	1	121.1312	1.499	25	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6]C[6]2N)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6]C[6]2N)(NCH)(O)	120.8200	0.615	3	120.8200	0.379	3	121.1312	1.499	25	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[6]C[6]2C)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[6]C[6]2C)(NCH)(O)	124.0700	0.000	1	124.0700	0.000	1	121.1312	1.499	25	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	121.7670	0.143	2	121.7670	0.020	2	121.1312	1.499	25	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	122.6320	0.000	1	122.6320	0.000	1	121.1312	1.499	25	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[6]C[6]2N)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[6]C[6]2N)(NCH)(O)	119.6790	0.665	3	119.6790	0.442	3	121.1312	1.499	25	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	120.9325	0.801	4	120.9325	0.641	4	121.1312	1.499	25	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	121.1560	1.368	6	121.1560	1.872	6	121.1312	1.499	25	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	120.9530	1.087	4	120.9530	1.182	4	121.1312	1.499	25	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHN)(H)	C(CCHH)(NCH)2(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCHN)(H)	C(CCHH)(NCH)2(H)	C(C[5]C[5]N[5]H)(NCH)(O)	123.1750	0.000	1	123.1750	0.000	1	123.1750	0.000	1	121.3615	2.418	177	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	6:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:O-1:	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CHH)(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(NCH)(O)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CHH)(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(NCH)(O)	123.1310	0.000	1	123.1310	0.000	1	123.1310	0.000	1	123.1310	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:3:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	125.6645	0.279	2	125.6645	0.078	2	125.6645	0.078	2	125.6645	0.078	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(CCCO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(CCCO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	123.4450	0.000	1	123.4450	0.000	1	126.2557	6.086	8	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	124.3673	1.198	3	124.3673	1.435	3	126.2557	6.086	8	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	128.3748	1.028	4	128.3748	1.056	4	126.2557	6.086	8	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6]C[6]2)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6]C[6]2)(NCH)(O)	123.6530	0.000	1	123.6530	0.000	1	123.6530	0.000	1	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	C(C[6a]C[6a]O[6a])(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	C(C[6a]C[6a]O[6a])(NCH)(O)	120.9350	2.472	2	120.9350	6.111	2	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CC3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CC3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.9705	0.439	2	123.9705	0.193	2	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.3280	0.000	1	123.3280	0.000	1	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.0780	1.931	3	123.0780	3.728	3	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CHHN)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CHHN)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.6760	0.000	1	123.6760	0.000	1	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	125.2840	0.000	1	125.2840	0.000	1	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCCH)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.2545	1.494	4	123.2545	2.231	4	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.0245	2.203	2	122.0245	4.852	2	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCHH)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.2738	0.419	4	122.2738	0.176	4	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[5]HH)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[5]HH)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.3180	0.000	1	122.3180	0.000	1	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.9560	0.578	2	122.9560	0.335	2	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	125.1035	0.364	2	125.1035	0.133	2	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.5540	0.731	2	123.5540	0.535	2	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.5330	0.000	1	121.5330	0.000	1	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(CC3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(CC3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.6050	0.000	1	120.6050	0.000	1	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.5960	0.000	1	123.5960	0.000	1	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.9806	0.808	5	122.9806	0.653	5	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.3550	0.688	3	123.3550	0.474	3	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CN[5]CH)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CN[5]CH)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.6760	0.211	2	121.6760	0.044	2	122.9274	1.866	40	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:P-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHP)(H)	C(CH3)(PO3)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	N(CC[6a]O)(CCHP)(H)	C(CH3)(PO3)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	121.2390	0.000	1	121.2390	0.000	1	121.2390	0.000	1	123.4406	3.963	50	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5a]-3:N-3:O-2:	N(CC[5a]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(OCu)	N(CC[5a]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(OCu)	122.6767	0.227	4	122.6767	0.051	4	122.6767	0.051	4	122.0947	0.838	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6,6a]C[6a])(NCH)(NC)	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6,6a]C[6a])(NCH)(NC)	122.7185	0.175	2	122.7185	0.031	2	122.7185	0.031	2	122.0947	0.838	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N[5a]-3:N-3:N-2:	N(CN[5a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(N[5a]C[5a]2)(NCH)(NC)	N(CN[5a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(N[5a]C[5a]2)(NCH)(NC)	120.9027	0.252	3	120.9027	0.063	3	120.9027	0.063	3	122.0947	0.838	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]H)(NCH)	N(CC[6a]C)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]H)(NCH)	128.5230	0.171	2	128.5230	0.029	2	128.5230	0.029	2	127.0574	1.760	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)2	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)2	126.7518	1.264	6	126.7518	1.598	6	126.6387	1.421	7	127.0574	1.760	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(NHH)	N(CC[6a]N)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(NHH)	125.9600	0.000	1	125.9600	0.000	1	126.6387	1.421	7	127.0574	1.760	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:	N(CC[6a]C)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(CBHH)(NCH)	N(CC[6a]C)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(CBHH)(NCH)	130.5970	0.000	1	130.5970	0.000	1	130.5970	0.000	1	130.5970	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[3,4,5]-4:N-3:O-1:	N(CC[3,4,5]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	N(CC[3,4,5]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	122.5907	0.552	4	122.5907	0.305	4	122.5907	0.305	4	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3]C[3]2H)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3]C[3]2H)(NCH)(O)	123.5895	0.596	2	123.5895	0.355	2	123.5895	0.355	2	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[4,6]-4:N-3:O-1:	N(CC[4,6]O)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	C(C[4,6]C[4,6]2O[6])(NCH)(O)	N(CC[4,6]O)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	C(C[4,6]C[4,6]2O[6])(NCH)(O)	123.2510	0.873	2	123.2510	0.761	2	123.2510	0.761	2	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5,5,6]-4:N-3:O-1:	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NCH)(O)	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NCH)(O)	121.3820	0.000	1	121.3820	0.000	1	121.3820	0.000	1	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	C(C[5]C[5,6a]C[6a]C[5])(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	C(C[5]C[5,6a]C[6a]C[5])(NCH)(O)	123.2150	0.000	1	123.2150	0.000	1	123.5065	1.732	13	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCCH)2(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)2(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	123.5610	0.000	1	123.5610	0.000	1	123.5065	1.732	13	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCHH)(CC3)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CC3)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	123.8630	0.000	1	123.8630	0.000	1	123.5065	1.732	13	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	124.7450	0.000	1	124.7450	0.000	1	123.5065	1.732	13	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[6a]2O)(CCHH)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]2O)(CCHH)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	124.8023	0.927	3	124.8023	0.859	3	123.5065	1.732	13	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CC3)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CC3)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	123.4270	0.000	1	123.4270	0.000	1	123.5065	1.732	13	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CClHH)(CCCH)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CClHH)(CCCH)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	122.4040	0.000	1	122.4040	0.000	1	123.5065	1.732	13	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5]C[5]2Ru)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5]C[5]2Ru)(NCH)(O)	122.4905	1.520	4	122.4905	2.310	4	123.5065	1.732	13	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6,6]-4:N-3:O-1:	N(CC[6,6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6,6]C[3x6]2N)(NCH)(O)	N(CC[6,6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6,6]C[3x6]2N)(NCH)(O)	122.5443	0.122	3	122.5443	0.015	3	122.5443	0.015	3	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CCHH)(CF3)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CF3)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	121.9835	1.126	4	121.9835	1.268	4	122.1642	4.088	9	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CCHH)(CH3)(NCH)(H)	C(C[6]C[6,6]C[6]H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CH3)(NCH)(H)	C(C[6]C[6,6]C[6]H)(NCH)(O)	117.5340	0.000	1	117.5340	0.000	1	122.1642	4.088	9	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CCHN)(CH3)(NCH)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCHN)(CH3)(NCH)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	123.7010	0.000	1	123.7010	0.000	1	122.1642	4.088	9	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6]C[6,6a]N[6,6]H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6]C[6,6a]N[6,6]H)(NCH)(O)	123.6710	0.000	1	123.6710	0.000	1	122.1642	4.088	9	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6]C[6,6a]N[6]H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6]C[6,6a]N[6]H)(NCH)(O)	123.4400	0.000	1	123.4400	0.000	1	122.1642	4.088	9	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	123.1980	0.000	1	123.1980	0.000	1	122.1642	4.088	9	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:O-1:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:H-1:	N(CC[5]H)(CCCH)(O)	C(CCCH)(CCHH)(NCO)(H)	C(C[5]C[5]O[5]H)(NCO)(H)	N(CC[5]H)(CCCH)(O)	C(CCCH)(CCHH)(NCO)(H)	C(C[5]C[5]O[5]H)(NCO)(H)	121.5840	0.000	1	121.5840	0.000	1	121.5840	0.000	1	122.8487	2.091	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	5:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[3x3,3x5,12x6]-5:N-3:N-3:	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)2	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)2	127.8300	0.031	2	127.8300	0.001	2	127.8300	0.001	2	129.5778	4.261	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	5:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[3x3,4,3x5,14x6]-5:N-3:N-3:	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NFeC)(NCH)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NFeC)(NCH)	131.2550	0.000	1	131.2550	0.000	1	130.7430	3.429	3	129.5778	4.261	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	5:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[3x3,4,3x5,14x6]-5:N-3:N-3:	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NNiC)(NCH)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NNiC)(NCH)	130.4870	2.543	2	130.4870	6.466	2	130.7430	3.429	3	129.5778	4.261	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:O-1:	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CBrHH)(CCCH)(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(NCH)(O)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CBrHH)(CCCH)(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(NCH)(O)	124.1110	0.000	1	124.1110	0.000	1	122.3288	1.612	6	122.3288	1.612	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:O-1:	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(NCH)(O)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(NCH)(O)	121.7485	0.971	2	121.7485	0.943	2	122.3288	1.612	6	122.3288	1.612	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:O-1:	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CClHH)(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(NCH)(O)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CClHH)(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(NCH)(O)	122.1217	1.253	3	122.1217	1.570	3	122.3288	1.612	6	122.3288	1.612	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:2:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:N-2:	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(NC)	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(NC)	124.9580	0.000	1	124.9580	0.000	1	124.9580	0.000	1	124.9580	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[3x3,3x5,12x6]-6:N-3:N-3:	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Ni)(NCH)2	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Ni)(NCH)2	129.3250	0.000	1	129.3250	0.000	1	129.3250	0.000	1	131.5888	13.888	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:N-3:	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCoC)(NCH)	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCoC)(NCH)	134.8212	3.616	4	134.8212	13.075	4	131.7946	14.718	11	131.5888	13.888	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:N-3:	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCrC)(NCH)	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCrC)(NCH)	129.9475	3.457	2	129.9475	11.951	2	131.7946	14.718	11	131.5888	13.888	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:N-3:	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCuC)(NCH)	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCuC)(NCH)	128.7270	0.000	1	128.7270	0.000	1	131.7946	14.718	11	131.5888	13.888	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:N-3:	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NLiC)(NCH)	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NLiC)(NCH)	128.3340	0.000	1	128.3340	0.000	1	131.7946	14.718	11	131.5888	13.888	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:N-3:	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NSbC)(NCH)	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NSbC)(NCH)	129.6730	0.000	1	129.6730	0.000	1	131.7946	14.718	11	131.5888	13.888	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:N-3:N-3:	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NSnC)(NCH)	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NSnC)(NCH)	131.9135	5.160	2	131.9135	26.623	2	131.7946	14.718	11	131.5888	13.888	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CC3)(H)	C(CCCH)(CH3)(NCH)(CN)	C(C[5a]C[5a]2)(NCH)(O)	N(CC[5a]O)(CC3)(H)	C(CCCH)(CH3)(NCH)(CN)	C(C[5a]C[5a]2)(NCH)(O)	123.0800	0.000	1	123.0800	0.000	1	123.2440	0.054	2	123.2910	0.237	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CC3)(H)	C(CCHH)(CH3)(NCH)(CN)	C(C[5a]C[5a]2)(NCH)(O)	N(CC[5a]O)(CC3)(H)	C(CCHH)(CH3)(NCH)(CN)	C(C[5a]C[5a]2)(NCH)(O)	123.4080	0.000	1	123.4080	0.000	1	123.2440	0.054	2	123.2910	0.237	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CCHH)(CH3)(NCH)(CN)	C(C[6a]C[5a,6a]C[6a])(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CCHH)(CH3)(NCH)(CN)	C(C[6a]C[5a,6a]C[6a])(NCH)(O)	123.0010	0.000	1	123.0010	0.000	1	123.3223	0.443	3	123.2910	0.237	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)2(NCH)(CC)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)2(NCH)(CC)	C(C[6a]C[6a]2)(NCH)(O)	124.0880	0.000	1	124.0880	0.000	1	123.3223	0.443	3	123.2910	0.237	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)2(NCH)(CN)	C(C[6a]C[5a,6a]C[6a])(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)2(NCH)(CN)	C(C[6a]C[5a,6a]C[6a])(NCH)(O)	122.8780	0.000	1	122.8780	0.000	1	123.3223	0.443	3	123.2910	0.237	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:2:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CHHO)(CH3)(NCH)(CN)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CHHO)(CH3)(NCH)(CN)	C(C[5]C[5]2Fe)(NCH)(O)	121.8205	0.139	2	121.8205	0.019	2	121.9730	0.079	3	121.9730	0.079	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:2:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CHHO)(CH3)(NCH)(CN)	C(C[5]C[5]2Ru)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CHHO)(CH3)(NCH)(CN)	C(C[5]C[5]2Ru)(NCH)(O)	122.2780	0.000	1	122.2780	0.000	1	121.9730	0.079	3	121.9730	0.079	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CC[6]HH)(CHHO)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6]HH)(CHHO)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	122.2970	0.150	2	122.2970	0.022	2	123.0438	4.579	28	123.0438	4.579	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	120.4680	2.522	2	120.4680	6.358	2	123.0438	4.579	28	123.0438	4.579	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	122.9240	0.000	1	122.9240	0.000	1	123.0438	4.579	28	123.0438	4.579	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCHH)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCHH)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	120.3675	1.029	2	120.3675	1.059	2	123.0438	4.579	28	123.0438	4.579	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCHN)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCHN)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	127.0813	0.287	3	127.0813	0.082	3	123.0438	4.579	28	123.0438	4.579	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	122.3063	0.950	6	122.3063	0.902	6	123.0438	4.579	28	123.0438	4.579	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	122.5230	0.715	8	122.5230	0.511	8	123.0438	4.579	28	123.0438	4.579	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(C[6a]C[6a]N[6a])(NCH)(O)	126.2290	1.455	2	126.2290	2.118	2	123.0438	4.579	28	123.0438	4.579	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CHHO)(CH3)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CHHO)(CH3)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	124.1570	0.014	2	124.1570	0.000	2	123.0438	4.579	28	123.0438	4.579	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	3:3:2:	C-3:C-4:O-1:	C-4:C-4:C-3:N-3:	C[6]-3:N-3:N-2:	N(CC[6]N)(CC3)(O)	C(CH3)2(CCC)(NCO)	C(C[6]C[6]N[6])(NCO)(NPt)	N(CC[6]N)(CC3)(O)	C(CH3)2(CCC)(NCO)	C(C[6]C[6]N[6])(NCO)(NPt)	113.1090	0.000	1	113.1090	0.000	1	113.1090	0.000	1	113.1090	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(C[5]C[5]N[5]H)(NCH)(O)	122.6885	0.880	2	122.6885	0.775	2	123.1030	0.959	33	123.2340	1.745	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(C[5]C[5]2H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(C[5]C[5]2H)(NCH)(O)	122.8063	0.787	15	122.8063	0.619	15	123.1030	0.959	33	123.2340	1.745	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(C[5]C[5]N[5]H)(NCH)(O)	123.5982	1.010	13	123.5982	1.020	13	123.1030	0.959	33	123.2340	1.745	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(C[5]C[5]2H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(C[5]C[5]2H)(NCH)(O)	121.9470	0.409	2	121.9470	0.167	2	123.1030	0.959	33	123.2340	1.745	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(C[5]C[5]N[5]H)(NCH)(O)	124.2560	0.000	1	124.2560	0.000	1	123.1030	0.959	33	123.2340	1.745	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[5]-4:N-3:S-1:	N(CC[5]S)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(C[5]C[5]N[5]H)(NCH)(S)	N(CC[5]S)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(C[5]C[5]N[5]H)(NCH)(S)	126.7690	0.478	2	126.7690	0.228	2	126.7690	0.228	2	123.2340	1.745	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:3:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(C[6]C[6]2N)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(C[6]C[6]2N)(NCH)(O)	121.8615	1.600	2	121.8615	2.561	2	121.8615	2.561	2	123.2340	1.745	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:2:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5a]-3:N-2:N-3:	N(CC[5a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a,6a]N[5a])(NC[6a])(NCH)	N(CC[5a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a,6a]N[5a])(NC[6a])(NCH)	126.4395	0.329	2	126.4395	0.108	2	126.4395	0.108	2	126.4395	0.108	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-3:N-3:H-1:	N(CC[5]H)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2)(NCH)(H)	N(CC[5]H)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2)(NCH)(H)	126.3640	0.000	1	126.3640	0.000	1	125.3280	1.461	3	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-3:N-3:H-1:	N(CC[5]H)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]N[5])(NCH)(H)	N(CC[5]H)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]N[5])(NCH)(H)	125.6200	0.000	1	125.6200	0.000	1	125.3280	1.461	3	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-3:N-3:H-1:	N(CC[5]H)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]S[5])(NCH)(H)	N(CC[5]H)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]S[5])(NCH)(H)	124.0000	0.000	1	124.0000	0.000	1	125.3280	1.461	3	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5a]-3:N-3:H-1:	N(CC[5a]H)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a]N[5a])(NCH)(H)	N(CC[5a]H)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a]N[5a])(NCH)(H)	126.8875	1.583	2	126.8875	2.507	2	126.8875	2.507	2	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	125.5940	0.000	1	125.5940	0.000	1	126.3978	0.218	5	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a]2)(NCH)(O)	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a]2)(NCH)(O)	126.5920	0.003	2	126.5920	0.000	2	126.3978	0.218	5	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a]N[5a])(NCH)(O)	126.6055	0.257	2	126.6055	0.066	2	126.3978	0.218	5	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-3:N-3:H-1:	N(CC[6]H)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]2)(NCH)(H)	125.3480	0.700	2	125.3480	0.490	2	127.7650	1.877	20	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-3:N-3:H-1:	N(CC[6]H)(CC3)(H)	C(CHHO)2(CH3)(NCH)	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CC3)(H)	C(CHHO)2(CH3)(NCH)	C(C[6]C[6]2)(NCH)(H)	126.9340	0.000	1	126.9340	0.000	1	127.7650	1.877	20	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-3:N-3:H-1:	N(CC[6]H)(CC3)(H)	C(CHHO)3(NCH)	C(C[6]C[6,6a]C[6])(NCH)(H)	N(CC[6]H)(CC3)(H)	C(CHHO)3(NCH)	C(C[6]C[6,6a]C[6])(NCH)(H)	126.2580	0.076	2	126.2580	0.006	2	127.7650	1.877	20	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-3:N-3:H-1:	N(CC[6]H)(CC3)(H)	C(CHHO)3(NCH)	C(C[6]C[6]2)(NCH)(H)	N(CC[6]H)(CC3)(H)	C(CHHO)3(NCH)	C(C[6]C[6]2)(NCH)(H)	128.3436	0.972	15	128.3436	0.945	15	127.7650	1.877	20	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-3:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[3,6]C[6])(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[3,6]C[6])(NCH)(O)	125.3940	0.000	1	125.3940	0.000	1	126.3490	0.785	3	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-3:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]2)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]2)(NCH)(O)	126.8265	0.450	2	126.8265	0.203	2	126.3490	0.785	3	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CCCN)(CH3)2(NCH)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CCCN)(CH3)2(NCH)	C(C[6a]C[6a]N[6a])(NCH)(O)	128.5320	0.000	1	128.5320	0.000	1	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CCHH)(CH3)2(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CCHH)(CH3)2(NCH)	C(C[6a]C[6a]2)(NCH)(O)	129.0250	0.000	1	129.0250	0.000	1	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CCHH)2(CH3)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CCHH)2(CH3)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	124.1095	0.924	2	124.1095	0.854	2	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[5,6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[5,6a]2)(NCH)(O)	125.5690	0.000	1	125.5690	0.000	1	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[5a,6a]N[6a])(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[5a,6a]N[6a])(NCH)(O)	127.5420	0.481	2	127.5420	0.231	2	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6,6a]C[6a])(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6,6a]C[6a])(NCH)(O)	125.9670	1.636	2	125.9670	2.677	2	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	124.8195	0.074	2	124.8195	0.006	2	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(O)	126.4387	1.167	16	126.4387	1.363	16	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]N[6a])(NCH)(O)	126.3140	0.447	2	126.3140	0.200	2	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CHHO)(CH3)2(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CHHO)(CH3)2(NCH)	C(C[6a]C[6a]2)(NCH)(O)	125.5575	0.074	2	125.5575	0.006	2	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(H)	C(CHHO)3(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CHHO)3(NCH)	C(C[6a]C[6a]2)(NCH)(O)	126.2960	0.000	1	126.2960	0.000	1	126.2832	1.808	32	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:S-1:	N(CC[6a]S)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(S)	N(CC[6a]S)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(S)	129.1590	0.238	2	129.1590	0.056	2	129.1590	0.056	2	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:Se-1:	N(CSeN)(CC3)(H)	C(CH3)3(NCH)	C(NCC)(NCH)(Se)	N(CSeN)(CC3)(H)	C(CH3)3(NCH)	C(NCC)(NCH)(Se)	131.7270	0.000	1	131.7270	0.000	1	131.7270	0.000	1	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N[5]-3:N-3:O-1:	N(CN[5]O)(CC3)(H)	C(CH3)3(NCH)	C(N[5]C[5]2)(NCH)(O)	N(CN[5]O)(CC3)(H)	C(CH3)3(NCH)	C(N[5]C[5]2)(NCH)(O)	125.0140	0.000	1	125.0140	0.000	1	125.0140	0.000	1	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N[5]-3:N-3:Se-1:	N(CN[5]Se)(CC3)(H)	C(CH3)3(NCH)	C(N[5]C[5]2)(NCH)(Se)	N(CN[5]Se)(CC3)(H)	C(CH3)3(NCH)	C(N[5]C[5]2)(NCH)(Se)	131.6210	0.000	1	131.6210	0.000	1	131.6210	0.000	1	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N[5a]-3:N-3:O-1:	N(CN[5a]O)(CC3)(H)	C(CH3)3(NCH)	C(N[5a]C[5a]N[5a])(NCH)(O)	N(CN[5a]O)(CC3)(H)	C(CH3)3(NCH)	C(N[5a]C[5a]N[5a])(NCH)(O)	123.9813	0.152	3	123.9813	0.023	3	123.9813	0.023	3	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N[6]-3:N-3:O-1:	N(CN[6]O)(CC3)(H)	C(CH3)3(NCH)	C(N[6]C[6]2)(NCH)(O)	N(CN[6]O)(CC3)(H)	C(CH3)3(NCH)	C(N[6]C[6]2)(NCH)(O)	123.5900	0.000	1	123.5900	0.000	1	123.5900	0.000	1	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:O-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CC3)(O)	C(CH3)3(NCO)	C(C[6a]C[6,6a]C[6a])(NCO)(H)	N(CC[6a]H)(CC3)(O)	C(CH3)3(NCO)	C(C[6a]C[6,6a]C[6a])(NCO)(H)	121.1120	0.000	1	121.1120	0.000	1	122.7645	0.616	13	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:O-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CC3)(O)	C(CH3)3(NCO)	C(C[6a]C[6a]2)(NCO)(H)	N(CC[6a]H)(CC3)(O)	C(CH3)3(NCO)	C(C[6a]C[6a]2)(NCO)(H)	122.9022	0.635	12	122.9022	0.403	12	122.7645	0.616	13	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:O-1:	C-4:C-4:P-4:N-3:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CCCP)(O)	C(CH3)2(PO3)(NCO)	C(C[6a]C[6a]2)(NCO)(H)	N(CC[6a]H)(CCCP)(O)	C(CH3)2(PO3)(NCO)	C(C[6a]C[6a]2)(NCO)(H)	123.2520	0.000	1	123.2520	0.000	1	123.2520	0.000	1	126.1200	4.848	88	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-3:N-3:S-2:	N(CC[6]S)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]N[6])(NCH)(SPt)	N(CC[6]S)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]N[6])(NCH)(SPt)	128.5085	1.200	2	128.5085	1.440	2	128.5085	1.440	2	126.9072	1.287	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(NC)	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(NC)	126.5700	0.000	1	126.5700	0.000	1	126.5445	0.001	2	126.9072	1.287	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(NP)	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(NP)	126.5190	0.000	1	126.5190	0.000	1	126.5445	0.001	2	126.9072	1.287	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-2:	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(OIr)	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(OIr)	126.1200	1.485	2	126.1200	2.205	2	126.4943	0.746	6	126.9072	1.287	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-2:	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(OPd)	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(OPd)	126.4155	0.039	2	126.4155	0.002	2	126.4943	0.746	6	126.9072	1.287	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-2:	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(ORu)	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(ORu)	126.3080	0.000	1	126.3080	0.000	1	126.4943	0.746	6	126.9072	1.287	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-2:	N(CC[6a]O)(CC3)(H)	C(CHHO)3(NCH)	C(C[6a]C[6a]2)(NCH)(OZn)	N(CC[6a]O)(CC3)(H)	C(CHHO)3(NCH)	C(C[6a]C[6a]2)(NCH)(OZn)	127.5870	0.000	1	127.5870	0.000	1	126.4943	0.746	6	126.9072	1.287	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-3:C-3:N-3:	N(CC[6]C)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]2)(CCC)(NCH)	N(CC[6]C)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]2)(CCC)(NCH)	133.9910	0.000	1	133.9910	0.000	1	133.9910	0.000	1	132.0032	9.554	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N(CC[6a]2)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)2(NCH)	N(CC[6a]2)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)2(NCH)	133.8140	0.383	2	133.8140	0.147	2	133.8140	0.147	2	132.0032	9.554	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(NHH)	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(NHH)	129.1610	0.000	1	129.1610	0.000	1	132.2780	4.159	5	132.0032	9.554	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)2	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)2	133.3765	1.429	2	133.3765	2.042	2	132.2780	4.159	5	132.0032	9.554	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NHfSi)(NCH)	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NHfSi)(NCH)	133.7480	0.000	1	133.7480	0.000	1	132.2780	4.159	5	132.0032	9.554	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NSiTh)(NCH)	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NSiTh)(NCH)	131.7280	0.000	1	131.7280	0.000	1	132.2780	4.159	5	132.0032	9.554	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N[4]-3:N-3:	N(CC[6a]N[4])(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(N[4]Ga[4]2)(NCH)	N(CC[6a]N[4])(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(N[4]Ga[4]2)(NCH)	125.0200	0.000	1	125.0200	0.000	1	125.0200	0.000	1	132.0032	9.554	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[3,4,5]-4:N-3:O-1:	N(CC[3,4,5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	N(CC[3,4,5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	125.5013	0.357	3	125.5013	0.127	3	125.5013	0.127	3	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[3]-4:N-3:O-1:	N(CC[3]O)(CC3)(H)	C(CH3)3(NCH)	C(C[3]C[3]2H)(NCH)(O)	N(CC[3]O)(CC3)(H)	C(CH3)3(NCH)	C(C[3]C[3]2H)(NCH)(O)	125.5973	1.048	3	125.5973	1.099	3	125.5973	1.099	3	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[4]-4:N-3:O-1:	N(CC[4]O)(CC3)(H)	C(CH3)3(NCH)	C(C[4]C[4]2O)(NCH)(O)	N(CC[4]O)(CC3)(H)	C(CH3)3(NCH)	C(C[4]C[4]2O)(NCH)(O)	124.7980	0.000	1	124.7980	0.000	1	124.7980	0.000	1	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5,5]-4:N-3:O-1:	N(CC[5,5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5,5]C[5,6a]N[5,5]C[5])(NCH)(O)	N(CC[5,5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5,5]C[5,6a]N[5,5]C[5])(NCH)(O)	124.3680	0.000	1	124.3680	0.000	1	124.3680	0.000	1	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5,6]-4:N-3:O-1:	N(CC[5,6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5,6]C[5,5,6]N[5,5,6]H)(NCH)(O)	N(CC[5,6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5,6]C[5,5,6]N[5,5,6]H)(NCH)(O)	128.0210	0.000	1	128.0210	0.000	1	125.6920	4.069	3	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5,6]-4:N-3:O-1:	N(CC[5,6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5,6]C[5,6a]C[5,6]N[6])(NCH)(O)	N(CC[5,6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5,6]C[5,6a]C[5,6]N[6])(NCH)(O)	124.5030	0.000	1	124.5030	0.000	1	125.6920	4.069	3	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5,6]-4:N-3:O-1:	N(CC[5,6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5,6]C[5,6a]N[5,6]C[6])(NCH)(O)	N(CC[5,6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5,6]C[5,6a]N[5,6]C[6])(NCH)(O)	124.5520	0.000	1	124.5520	0.000	1	125.6920	4.069	3	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CCHH)(CH3)2(NCH)	C(C[5]C[5,6a]N[5,6a]H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CCHH)(CH3)2(NCH)	C(C[5]C[5,6a]N[5,6a]H)(NCH)(O)	126.0570	0.000	1	126.0570	0.000	1	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	125.8195	1.286	2	125.8195	1.654	2	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,6,6]N[5,5]H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,6,6]N[5,5]H)(NCH)(O)	126.8700	0.000	1	126.8700	0.000	1	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,6]C[5]H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,6]C[5]H)(NCH)(O)	125.5915	0.954	2	125.5915	0.910	2	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,6]C[5]Mo)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,6]C[5]Mo)(NCH)(O)	124.9830	0.000	1	124.9830	0.000	1	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,6a]C[5]N[4])(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,6a]C[5]N[4])(NCH)(O)	128.6610	0.000	1	128.6610	0.000	1	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,6a]N[5]O)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5,6a]N[5]O)(NCH)(O)	126.5930	1.622	2	126.5930	2.631	2	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2C)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2C)(NCH)(O)	126.6400	0.000	1	126.6400	0.000	1	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2Fe)(NCH)(O)	125.1205	0.746	2	125.1205	0.557	2	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2H)(NCH)(O)	125.6910	0.000	1	125.6910	0.000	1	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2Mo)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2Mo)(NCH)(O)	125.2745	0.016	2	125.2745	0.000	2	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2O)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]2O)(NCH)(O)	127.4780	0.000	1	127.4780	0.000	1	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]N[5]C)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]N[5]C)(NCH)(O)	123.5090	0.320	2	123.5090	0.102	2	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]N[5]H)(NCH)(O)	125.8170	0.779	6	125.8170	0.607	6	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]O[5]H)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[5]O[5]H)(NCH)(O)	124.4900	1.492	2	124.4900	2.226	2	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[6a]C[5]2)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[6a]C[5]2)(NCH)(O)	126.9980	0.000	1	126.9980	0.000	1	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	124.7607	1.309	3	124.7607	1.713	3	125.6567	1.631	31	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6,6]-4:N-3:O-1:	N(CC[6,6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6,6]C[3x6]2N)(NCH)(O)	N(CC[6,6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6,6]C[3x6]2N)(NCH)(O)	125.5700	0.000	1	125.5700	0.000	1	125.5700	0.000	1	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[3,6]N[5,6]H)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[3,6]N[5,6]H)(NCH)(O)	124.7970	0.017	2	124.7970	0.000	2	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[3,6]N[6]H)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[3,6]N[6]H)(NCH)(O)	125.8705	0.091	2	125.8705	0.008	2	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[5,5,6,6]N[6]H)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[5,5,6,6]N[6]H)(NCH)(O)	124.3720	0.000	1	124.3720	0.000	1	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[5a,6]N[5,6]H)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[5a,6]N[5,6]H)(NCH)(O)	124.7915	1.240	2	124.7915	1.537	2	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6,6a]C[6]H)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6,6a]C[6]H)(NCH)(O)	125.9120	0.000	1	125.9120	0.000	1	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6,6a]N[5,6]H)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6,6a]N[5,6]H)(NCH)(O)	125.4270	0.789	2	125.4270	0.623	2	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6,6a]N[6]H)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6,6a]N[6]H)(NCH)(O)	127.3370	0.000	1	127.3370	0.000	1	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]2C)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]2C)(NCH)(O)	127.2005	0.334	2	127.2005	0.112	2	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]2N)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]2N)(NCH)(O)	125.7013	0.644	3	125.7013	0.414	3	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]N[6]C)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]N[6]C)(NCH)(O)	127.1577	0.779	3	127.1577	0.606	3	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-4:N-3:O-1:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]N[6]H)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	C(C[6]C[6]N[6]H)(NCH)(O)	126.4203	1.735	6	126.4203	3.011	6	126.0357	1.605	25	125.7553	1.544	68	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5,6]-4:N-3:N-3:	N(CC[5,6]N)(CC3)(H)	C(CC[6a]HH)(CH3)2(NCH)	C(C[5,6]C[5,5,6]C[5,6]H)(NCH)2	N(CC[5,6]N)(CC3)(H)	C(CC[6a]HH)(CH3)2(NCH)	C(C[5,6]C[5,5,6]C[5,6]H)(NCH)2	132.4600	0.191	2	132.4600	0.036	2	132.1526	0.453	5	132.1526	0.453	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5,6]-4:N-3:N-3:	N(CC[5,6]N)(CC3)(H)	C(CC[6a]HH)(CH3)2(NCH)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]H)(NCH)	N(CC[5,6]N)(CC3)(H)	C(CC[6a]HH)(CH3)2(NCH)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]H)(NCH)	132.0130	0.000	1	132.0130	0.000	1	132.1526	0.453	5	132.1526	0.453	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	4:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5,6]-4:N-3:N-3:	N(CC[5,6]N)(CC3)(H)	C(CH3)3(NCH)	C(C[5,6]C[5,5,6]C[5,6]H)(NCH)2	N(CC[5,6]N)(CC3)(H)	C(CH3)3(NCH)	C(C[5,6]C[5,5,6]C[5,6]H)(NCH)2	131.9150	1.206	2	131.9150	1.455	2	132.1526	0.453	5	132.1526	0.453	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	C(C[6a]C[6a]2)(NCN)(O)	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	C(C[6a]C[6a]2)(NCN)(O)	120.4552	2.199	5	120.4552	4.834	5	120.5696	2.479	9	122.1557	10.617	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	C(C[6a]C[6a]N[6a])(NCN)(O)	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	C(C[6a]C[6a]N[6a])(NCN)(O)	120.7125	0.340	4	120.7125	0.115	4	120.5696	2.479	9	122.1557	10.617	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CH3)(OC)	C(NCO)(H)3	C(C[6]C[6]2)(NCO)(H)	N(CC[6]H)(CH3)(OC)	C(NCO)(H)3	C(C[6]C[6]2)(NCO)(H)	130.6640	0.000	1	130.6640	0.000	1	130.6640	0.000	1	122.1557	10.617	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CH3)(OC)	C(NCO)(H)3	C(C[6]C[5,6]C[6])(NCO)(O)	N(CC[6]O)(CH3)(OC)	C(NCO)(H)3	C(C[6]C[5,6]C[6])(NCO)(O)	125.0590	0.000	1	125.0590	0.000	1	125.0590	0.000	1	122.1557	10.617	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(OC)	C(NCO)(H)3	C(C[6a]C[5,6a]C[6a])(NCO)(O)	N(CC[6a]O)(CH3)(OC)	C(NCO)(H)3	C(C[6a]C[5,6a]C[6a])(NCO)(O)	123.5875	0.105	2	123.5875	0.011	2	123.5875	0.011	2	122.1557	10.617	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	3:3:2:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:S-2:	N(CC[6a]S)(CH3)(OIr)	C(NCO)(H)3	C(C[6a]C[6a]2)(NCO)(SIr)	N(CC[6a]S)(CH3)(OIr)	C(NCO)(H)3	C(C[6a]C[6a]2)(NCO)(SIr)	128.3010	0.000	1	128.3010	0.000	1	128.3010	0.000	1	128.3010	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	4:3:1:	C-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(NC)	C(NCN)(H)3	C(C[5]C[5]N[5]H)(NCN)(O)	N(CC[5]O)(CH3)(NC)	C(NCN)(H)3	C(C[5]C[5]N[5]H)(NCN)(O)	121.2130	0.430	4	121.2130	0.184	4	121.2130	0.184	4	123.0147	3.342	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	4:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CH3)(OC)	C(NCO)(H)3	C(C[4]C[4]2H)(NCO)(O)	N(CC[4]O)(CH3)(OC)	C(NCO)(H)3	C(C[4]C[4]2H)(NCO)(O)	125.1500	0.501	2	125.1500	0.251	2	125.1500	0.251	2	123.0147	3.342	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	4:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	C(C[5]C[5]2O)(NCO)(O)	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	C(C[5]C[5]2O)(NCO)(O)	123.7940	0.000	1	123.7940	0.000	1	123.9933	0.479	3	123.0147	3.342	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	4:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	C(C[5]C[5]O[5]C)(NCO)(O)	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	C(C[5]C[5]O[5]C)(NCO)(O)	123.4230	0.000	1	123.4230	0.000	1	123.9933	0.479	3	123.0147	3.342	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	4:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	C(C[5]C[5]O[5]H)(NCO)(O)	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	C(C[5]C[5]O[5]H)(NCO)(O)	124.7630	0.000	1	124.7630	0.000	1	123.9933	0.479	3	123.0147	3.342	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	3:3:1:1:	3:3:1:	C-3:C-4:N-2:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(NC)	C(CCC)(NCN)(H)2	C(C[6a]C[6a]2)(NCN)(O)	N(CC[6a]O)(CCHH)(NC)	C(CCC)(NCN)(H)2	C(C[6a]C[6a]2)(NCN)(O)	119.8810	0.000	1	119.8810	0.000	1	119.8810	0.000	1	119.8810	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	4:4:3:1:	3:3:3:	C-3:C-4:S-2:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CCCH)(SFe)	C(CH3)2(NCS)(H)	C(C[6a]C[6a]2)(NFeC)(NCS)	N(CC[6a]N)(CCCH)(SFe)	C(CH3)2(NCS)(H)	C(C[6a]C[6a]2)(NFeC)(NCS)	123.9400	0.485	2	123.9400	0.235	2	123.9400	0.235	2	123.9400	0.235	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	4:4:4:3:	3:3:1:	C-3:C-4:O-2:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CC3)(ONi)	C(CH3)3(NCO)	C(C[6a]C[6a]2)(NCO)(H)	N(CC[6a]H)(CC3)(ONi)	C(CH3)3(NCO)	C(C[6a]C[6a]2)(NCO)(H)	125.1748	0.400	4	125.1748	0.160	4	124.9596	0.204	9	124.9596	0.204	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:2:	4:4:4:3:	3:3:1:	C-3:C-4:O-2:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CC3)(OPd)	C(CH3)3(NCO)	C(C[6a]C[6a]2)(NCO)(H)	N(CC[6a]H)(CC3)(OPd)	C(CH3)3(NCO)	C(C[6a]C[6a]2)(NCO)(H)	124.7874	0.452	5	124.7874	0.205	5	124.9596	0.204	9	124.9596	0.204	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	2:3:2:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	Se-2:N-3:N-2:	N(CSeN)(CH3)(CHH)	C(NCC)(H)3	C(SeBr)(NCC)(NH)	N(CSeN)(CH3)(CHH)	C(NCC)(H)3	C(SeBr)(NCC)(NH)	124.6460	0.000	1	124.6460	0.000	1	124.6460	0.000	1	124.6460	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(CC[5a]O)(CH3)(CHH)	C(NCC)(H)3	C(NCC)(H)2	N(CC[5a]O)(CH3)(CHH)	C(NCC)(H)3	C(NCC)(H)2	117.3750	0.000	1	117.3750	0.000	1	116.5075	1.505	2	118.5908	5.136	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(CSeN)(CH3)(CHH)	C(NCC)(H)3	C(NCC)(H)2	N(CSeN)(CH3)(CHH)	C(NCC)(H)3	C(NCC)(H)2	115.6400	0.000	1	115.6400	0.000	1	116.5075	1.505	2	118.5908	5.136	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[5]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(C[5]N[5]2)(CH3)(COO)	C(NC[5]C)(H)3	C(NC[5]C)(O)2	N(C[5]N[5]2)(CH3)(COO)	C(NC[5]C)(H)3	C(NC[5]C)(O)2	122.1420	1.843	2	122.1420	3.396	2	122.1420	3.396	2	118.5908	5.136	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[5a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(C[5a]C[5a]S[5a])(CH3)(CHH)	C(NC[5a]C)(H)3	C(NC[5a]C)(H)2	N(C[5a]C[5a]S[5a])(CH3)(CHH)	C(NC[5a]C)(H)3	C(NC[5a]C)(H)2	117.9880	0.000	1	117.9880	0.000	1	117.9880	0.000	1	118.5908	5.136	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(C[6a]C[6a]2)(CH3)(CHH)	C(NC[6a]C)(H)3	C(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CH3)(CHH)	C(NC[6a]C)(H)3	C(NC[6a]C)(H)2	117.1573	0.975	4	117.1573	0.951	4	117.1573	0.951	4	118.5908	5.136	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:O-1:	N(C[6a]C[6a]2)(CH3)(CHO)	C(NC[6a]C)(H)3	C(NC[6a]C)(H)(O)	N(C[6a]C[6a]2)(CH3)(CHO)	C(NC[6a]C)(H)3	C(NC[6a]C)(H)(O)	119.7247	1.096	3	119.7247	1.200	3	119.7247	1.200	3	118.5908	5.136	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]C)(CH3)(COO)	C(NCC)(H)3	C(NCC)(OC)(O)	N(CC[6a]C)(CH3)(COO)	C(NCC)(H)3	C(NCC)(OC)(O)	116.6900	0.915	2	116.6900	0.837	2	116.6900	0.837	2	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[5a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(C[5a]N[5a]S[5a])(CH3)(COO)	C(NC[5a]C)(H)3	C(NC[5a]C)(OC)(O)	N(C[5a]N[5a]S[5a])(CH3)(COO)	C(NC[5a]C)(H)3	C(NC[5a]C)(OC)(O)	122.5210	0.964	2	122.5210	0.930	2	122.5210	0.930	2	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-2:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CN)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CN)(O)	118.9960	0.000	1	118.9960	0.000	1	118.9960	0.000	1	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(C[6a]C[6a]2)(CH3)(CHO)	C(NC[6a]C)(H)3	C(NC[6a]C)(OPd)(H)	N(C[6a]C[6a]2)(CH3)(CHO)	C(NC[6a]C)(H)3	C(NC[6a]C)(OPd)(H)	114.8890	0.000	1	114.8890	0.000	1	114.8890	0.000	1	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CH3)(COO)	C(NC[6a]C)(H)3	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CH3)(COO)	C(NC[6a]C)(H)3	C(NC[6a]C)(OC)(O)	118.6593	2.116	4	118.6593	4.477	4	117.3634	4.995	7	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(C[6a]N[6a]2)(CH3)(COO)	C(NC[6a]C)(H)3	C(NC[6a]C)(OC)(O)	N(C[6a]N[6a]2)(CH3)(COO)	C(NC[6a]C)(H)3	C(NC[6a]C)(OC)(O)	115.6357	0.658	3	115.6357	0.434	3	117.3634	4.995	7	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:S-1:	N(C[6a]C[6a]2)(CH3)(COS)	C(NC[6a]C)(H)3	C(NC[6a]C)(OC[6a])(S)	N(C[6a]C[6a]2)(CH3)(COS)	C(NC[6a]C)(H)3	C(NC[6a]C)(OC[6a])(S)	118.6640	0.000	1	118.6640	0.000	1	118.6640	0.000	1	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:O-1:	N(C[6a]C[6a]2)(CH3)(COS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SN)(O)	N(C[6a]C[6a]2)(CH3)(COS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SN)(O)	120.0120	0.000	1	120.0120	0.000	1	118.9217	0.964	7	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:O-1:	N(C[6a]C[6a]2)(CH3)(COS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SS)(O)	N(C[6a]C[6a]2)(CH3)(COS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SS)(O)	118.7400	0.938	6	118.7400	0.879	6	118.9217	0.964	7	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-1:	N(C[6a]C[6a]2)(CH3)(CSS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SS)(S)	N(C[6a]C[6a]2)(CH3)(CSS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SS)(S)	121.7820	1.099	2	121.7820	1.207	2	121.7820	1.207	2	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:1:	N-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(NFeC)(CH3)(CHO)	C(NCN)(H)3	C(NCN)(OFe)(H)	N(NFeC)(CH3)(CHO)	C(NCN)(H)3	C(NCN)(OFe)(H)	125.6235	0.712	2	125.6235	0.507	2	125.6235	0.507	2	119.1911	8.867	25	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(C[6a]C[6a]2)(CH3)(CNS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SRe)(NC)	N(C[6a]C[6a]2)(CH3)(CNS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SRe)(NC)	120.7303	0.164	3	120.7303	0.027	3	118.9400	3.863	6	120.0383	5.278	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(C[6a]C[6a]2)(CH3)(CNS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SRe)(NN)	N(C[6a]C[6a]2)(CH3)(CNS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SRe)(NN)	117.1497	0.118	3	117.1497	0.014	3	118.9400	3.863	6	120.0383	5.278	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(C[6a]C[6a]2)(CH3)(CSS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SCd)2	N(C[6a]C[6a]2)(CH3)(CSS)	C(NC[6a]C)(H)3	C(NC[6a]C)(SCd)2	121.9145	0.760	2	121.9145	0.578	2	121.9145	0.578	2	120.0383	5.278	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:2:	N-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(NTcC)(CH3)(CSS)	C(NCN)(H)3	C(NCN)(STc)(SC)	N(NTcC)(CH3)(CSS)	C(NCN)(H)3	C(NCN)(STc)(SC)	122.8760	0.000	1	122.8760	0.000	1	122.8760	0.000	1	120.0383	5.278	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:2:3:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:N-3:	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)(NC[6a])(NCC)	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)(NC[6a])(NCC)	118.5720	0.257	2	118.5720	0.066	2	118.5720	0.066	2	118.5720	0.066	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	As-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(AsClC)(CH3)(CNO)	C(NAsC)(H)3	C(NAsC)(NCS)(O)	N(AsClC)(CH3)(CNO)	C(NAsC)(H)3	C(NAsC)(NCS)(O)	115.4205	1.114	2	115.4205	1.240	2	115.4205	1.240	2	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]S)(CH3)(CCH)	C(NCC)(H)3	C(CC[6a]C)(NCC)(H)	N(CC[6a]S)(CH3)(CCH)	C(NCC)(H)3	C(CC[6a]C)(NCC)(H)	114.5590	0.000	1	114.5590	0.000	1	114.5590	0.000	1	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]O)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]C)(NCC)(O)	N(CC[6a]O)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]C)(NCC)(O)	116.0950	0.000	1	116.0950	0.000	1	116.0950	0.000	1	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CH3)(CHH)	C(NCC)(H)3	C(C[5a]C[5a,6a]N[5a])(NCC)(O)	N(CC[5a]O)(CH3)(CHH)	C(NCC)(H)3	C(C[5a]C[5a,6a]N[5a])(NCC)(O)	117.7340	0.000	1	117.7340	0.000	1	117.7340	0.000	1	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(CCO)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CH3)(CCO)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	116.5840	0.000	1	116.5840	0.000	1	116.5840	0.000	1	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]S)(CH3)(CCH)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(S)	N(CC[6a]S)(CH3)(CCH)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(S)	120.7200	0.000	1	120.7200	0.000	1	120.7200	0.000	1	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]C)(CH3)(CNO)	C(NCC)(H)3	C(NC[6a]C)(NCC)(O)	N(CC[6a]C)(CH3)(CNO)	C(NCC)(H)3	C(NC[6a]C)(NCC)(O)	116.4510	0.000	1	116.4510	0.000	1	116.4510	0.000	1	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]N)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]N)(NC[6a]C)(O)	118.5110	0.000	1	118.5110	0.000	1	118.9767	0.655	3	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]O)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]O)(NC[6a]C)(O)	119.2095	0.992	2	119.2095	0.984	2	118.9767	0.655	3	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(CH3)(CCH)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCH)(H)	N(C[6a]C[6a]2)(CH3)(CCH)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCH)(H)	119.6355	0.927	4	119.6355	0.859	4	119.9480	1.133	5	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(CH3)(CCH)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCO)(H)	N(C[6a]C[6a]2)(CH3)(CCH)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCO)(H)	121.1980	0.000	1	121.1980	0.000	1	119.9480	1.133	5	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CBrC)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CBrC)(O)	118.8930	0.000	1	118.8930	0.000	1	118.6399	6.089	17	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCC)(O)	118.8627	0.933	6	118.8627	0.870	6	118.6399	6.089	17	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCH)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCH)(O)	120.9607	5.363	3	120.9607	28.765	3	118.6399	6.089	17	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCN)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCN)(O)	116.2360	0.246	2	116.2360	0.061	2	118.6399	6.089	17	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCO)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCO)(O)	117.4248	0.290	4	117.4248	0.084	4	118.6399	6.089	17	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(COO)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(COO)(O)	119.7570	0.000	1	119.7570	0.000	1	118.6399	6.089	17	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:H-1:	N(C[6a]C[6a]2)(CH3)(CHN)	C(NC[6a]C)(H)3	C(NC[6a]C)2(H)	N(C[6a]C[6a]2)(CH3)(CHN)	C(NC[6a]C)(H)3	C(NC[6a]C)2(H)	121.8520	4.830	5	121.8520	23.329	5	121.8520	23.329	5	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a,6a]C[6a])(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)2(O)	N(C[6a]C[6a,6a]C[6a])(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)2(O)	116.5850	0.000	1	116.5850	0.000	1	117.2274	2.772	52	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)(NCC)(O)	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)(NCC)(O)	115.5870	0.000	1	115.5870	0.000	1	117.2274	2.772	52	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)(NC[6a]H)(O)	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)(NC[6a]H)(O)	118.9856	2.834	5	118.9856	8.029	5	117.2274	2.772	52	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)(NN[5]H)(O)	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)(NN[5]H)(O)	118.3610	0.000	1	118.3610	0.000	1	117.2274	2.772	52	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)2(O)	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)2(O)	117.1149	1.389	43	117.1149	1.928	43	117.2274	2.772	52	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]N[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)(NC[6a]H)(O)	N(C[6a]N[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)(NC[6a]H)(O)	114.4230	0.000	1	114.4230	0.000	1	117.2274	2.772	52	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(C[6a]C[6a]2)(CH3)(CNS)	C(NC[6a]C)(H)3	C(NC[6a]C)(NCH)(S)	N(C[6a]C[6a]2)(CH3)(CNS)	C(NC[6a]C)(H)3	C(NC[6a]C)(NCH)(S)	120.0079	1.895	7	120.0079	3.589	7	120.1989	2.836	9	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(C[6a]C[6a]2)(CH3)(CNS)	C(NC[6a]C)(H)3	C(NC[6a]C)(NHN)(S)	N(C[6a]C[6a]2)(CH3)(CNS)	C(NC[6a]C)(H)3	C(NC[6a]C)(NHN)(S)	120.8675	0.006	2	120.8675	0.000	2	120.1989	2.836	9	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	P-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(PC[6a]2)(CH3)(CNO)	C(NCP)(H)3	C(NCH)(NCP)(O)	N(PC[6a]2)(CH3)(CNO)	C(NCP)(H)3	C(NCH)(NCP)(O)	115.6470	0.000	1	115.6470	0.000	1	115.6470	0.000	1	118.0905	5.907	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:2:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)(NHH)(NC)	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)(NHH)(NC)	122.1100	0.000	1	122.1100	0.000	1	122.1100	0.000	1	122.2668	3.250	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:2:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-2:	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)2(OP)	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)2(OP)	121.2335	1.627	2	121.2335	2.647	2	121.2335	2.647	2	122.2668	3.250	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:2:	N-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(NPdH)(CH3)(CNS)	C(NCN)(H)3	C(NCH)(NCN)(SPd)	N(NPdH)(CH3)(CNS)	C(NCN)(H)3	C(NCH)(NCN)(SPd)	124.4900	0.000	1	124.4900	0.000	1	124.4900	0.000	1	122.2668	3.250	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CH3)(CCO)	C(NCC)(H)3	C(C[6a]C[6a]2)(CC[6a]Br)(NCC)	N(CC[6a]C)(CH3)(CCO)	C(NCC)(H)3	C(C[6a]C[6a]2)(CC[6a]Br)(NCC)	117.7065	0.243	2	117.7065	0.059	2	118.6300	1.642	6	120.4091	2.940	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CH3)(CCO)	C(NCC)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(NCC)	N(CC[6a]C)(CH3)(CCO)	C(NCC)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(NCC)	117.8890	0.000	1	117.8890	0.000	1	118.6300	1.642	6	120.4091	2.940	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CH3)(CNO)	C(NCC)(H)3	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]C)(CH3)(CNO)	C(NCC)(H)3	C(C[6a]C[6a]2)(CCH)(NCC)	117.9340	0.000	1	117.9340	0.000	1	118.6300	1.642	6	120.4091	2.940	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CH3)(COO)	C(NCC)(H)3	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]C)(CH3)(COO)	C(NCC)(H)3	C(C[6a]C[6a]2)(CCH)(NCC)	120.2720	0.132	2	120.2720	0.017	2	118.6300	1.642	6	120.4091	2.940	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:C-3:	N(C[6a]C[6a]2)(CH3)(CCN)	C(NC[6a]C)(H)3	C(NC[6a]C)(NC[6a]H)(CCN)	N(C[6a]C[6a]2)(CH3)(CCN)	C(NC[6a]C)(H)3	C(NC[6a]C)(NC[6a]H)(CCN)	121.4560	0.000	1	121.4560	0.000	1	121.4560	0.000	1	120.4091	2.940	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)2(NCC)	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)2(NCC)	121.9908	0.879	4	121.9908	0.772	4	121.4788	0.688	9	120.4091	2.940	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)2(NHH)	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)2(NHH)	121.1887	0.581	4	121.1887	0.337	4	121.4788	0.688	9	120.4091	2.940	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)2(NRhH)	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)2(NRhH)	120.5910	0.000	1	120.5910	0.000	1	121.4788	0.688	9	120.4091	2.940	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:Cl-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CClHH)(CCO)	C(NC[6a]C)(Cl)(H)2	C(NC[6a]C)(CClHH)(O)	N(C[6a]C[6a]2)(CClHH)(CCO)	C(NC[6a]C)(Cl)(H)2	C(NC[6a]C)(CClHH)(O)	118.7220	0.000	1	118.7220	0.000	1	118.7220	0.000	1	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:H-1:	N(C[6a]C[6a]2)(CH3)(CCH)	C(NC[6a]C)(H)3	C(NC[6a]C)(CHHO)(H)	N(C[6a]C[6a]2)(CH3)(CCH)	C(NC[6a]C)(H)3	C(NC[6a]C)(CHHO)(H)	117.0520	0.000	1	117.0520	0.000	1	117.0520	0.000	1	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CBrCH)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CBrCH)(O)	115.7970	0.000	1	115.7970	0.000	1	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CC3)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CC3)(O)	116.8495	0.192	2	116.8495	0.037	2	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCCH)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCCH)(O)	117.8195	0.710	26	117.8195	0.504	26	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCCN)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCCN)(O)	121.7335	9.080	2	121.7335	82.446	2	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCHH)(O)	119.0752	0.839	12	119.0752	0.703	12	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCHN)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCHN)(O)	116.6045	0.956	4	116.6045	0.914	4	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCHO)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCHO)(O)	118.7365	0.091	2	118.7365	0.008	2	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCHS)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCHS)(O)	118.5473	1.123	3	118.5473	1.261	3	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCl2H)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCl2H)(O)	118.3800	0.000	1	118.3800	0.000	1	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CClCH)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CClCH)(O)	118.4390	0.000	1	118.4390	0.000	1	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CClHH)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CClHH)(O)	119.6850	0.513	2	119.6850	0.264	2	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CH3)(O)	118.5367	0.795	3	118.5367	0.633	3	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CHHN)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CHHN)(O)	115.5890	0.093	2	115.5890	0.009	2	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CHHO)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CHHO)(O)	119.2447	0.553	6	119.2447	0.306	6	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CHNO)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CHNO)(O)	117.6995	1.008	4	117.6995	1.017	4	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]N[6a])(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]N[6a])(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCHH)(O)	118.2770	0.000	1	118.2770	0.000	1	118.2253	2.798	72	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:S-1:	N(C[6a]C[6a]2)(CH3)(CCS)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCCH)(S)	N(C[6a]C[6a]2)(CH3)(CCS)	C(NC[6a]C)(H)3	C(NC[6a]C)(CCCH)(S)	119.4845	0.640	2	119.4845	0.410	2	119.4845	0.410	2	118.2496	2.718	76	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:4:2:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-2:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CFeCS)(OFe)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(NC[6a]C)(CFeCS)(OFe)	117.4160	0.000	1	117.4160	0.000	1	117.4160	0.000	1	117.4160	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]C)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(O)	N(CC[6a]C)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(O)	117.1417	0.610	3	117.1417	0.372	3	117.1417	0.372	3	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6]CC)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6]CC)(NC[6a]C)(O)	114.8540	0.000	1	114.8540	0.000	1	118.1389	2.112	13	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6]HH)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6]HH)(NC[6a]C)(O)	119.4660	0.000	1	119.4660	0.000	1	118.1389	2.112	13	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]CH)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]CH)(NC[6a]C)(O)	119.9910	0.000	1	119.9910	0.000	1	118.1389	2.112	13	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]FN)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]FN)(NC[6a]C)(O)	117.1910	0.410	2	117.1910	0.168	2	118.1389	2.112	13	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]HH)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]HH)(NC[6a]C)(O)	117.7535	0.176	2	117.7535	0.031	2	118.1389	2.112	13	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]HO)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CC[6a]HO)(NC[6a]C)(O)	118.5450	1.622	2	118.5450	2.631	2	118.1389	2.112	13	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CN[5]HH)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CN[5]HH)(NC[6a]C)(O)	119.0260	0.000	1	119.0260	0.000	1	118.1389	2.112	13	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CN[5]PdH)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CN[5]PdH)(NC[6a]C)(O)	117.1030	0.000	1	117.1030	0.000	1	118.1389	2.112	13	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CN[5a]HH)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CN[5a]HH)(NC[6a]C)(O)	119.0840	0.000	1	119.0840	0.000	1	118.1389	2.112	13	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CN[6]HH)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	C(CN[6]HH)(NC[6a]C)(O)	119.3030	0.000	1	119.3030	0.000	1	118.1389	2.112	13	117.9519	1.901	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:2:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-2:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CC)(H)2	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CC)(H)2	C(NC[6a]C)(CCC)(O)	115.0060	0.000	1	115.0060	0.000	1	115.0060	0.000	1	115.0060	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:2:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	N-3:C-2:H-1:H-1:	N-3:C-4:O-1:	N(C[5a]N[5a]2)(CCHH)(CCO)	C(NC[5a]C)(CC)(H)2	C(NC[5a]C)(CC3)(O)	N(C[5a]N[5a]2)(CCHH)(CCO)	C(NC[5a]C)(CC)(H)2	C(NC[5a]C)(CC3)(O)	118.1760	0.000	1	118.1760	0.000	1	118.1760	0.000	1	117.6183	2.080	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:2:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-2:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CC)(H)2	C(NC[6a]C)(CCCH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CC)(H)2	C(NC[6a]C)(CCCH)(O)	116.8050	0.000	1	116.8050	0.000	1	116.8200	0.198	4	117.6183	2.080	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:2:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-2:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CC)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CC)(H)2	C(NC[6a]C)(CCHH)(O)	116.8250	0.545	3	116.8250	0.297	3	116.8200	0.198	4	117.6183	2.080	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:2:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:O-2:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CHHO)(CCO)	C(NC[6a]C)(OC)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CHHO)(CCO)	C(NC[6a]C)(OC)(H)2	C(NC[6a]C)(CCHH)(O)	120.2540	0.000	1	120.2540	0.000	1	120.2540	0.000	1	117.6183	2.080	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:1:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CC[6]O)(CCHH)(CHO)	C(CN[6]O)(NCC)(H)2	C(NCC)(H)(O)	N(CC[6]O)(CCHH)(CHO)	C(CN[6]O)(NCC)(H)2	C(NCC)(H)(O)	116.1370	0.000	1	116.1370	0.000	1	116.1370	0.000	1	118.3240	9.566	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CHO)	C(C[6a]C[6a,6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CHO)	C(C[6a]C[6a,6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)(O)	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	118.3240	9.566	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5a]O)(CCHH)(COO)	C(CCH)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[5a]O)(CCHH)(COO)	C(CCH)(NCC)(H)2	C(NCC)(OC)(O)	120.1120	0.000	1	120.1120	0.000	1	120.1120	0.000	1	120.7176	5.841	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:2:1:	C[5a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(OC)(O)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(OC)(O)	123.6837	1.009	3	123.6837	1.018	3	123.6837	1.018	3	120.7176	5.841	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:2:1:	C[5a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:O-2:O-1:	N(C[5a]N[5a]2)(CCHH)(COO)	C(NC[5a]C)(CCH)(H)2	C(NC[5a]C)(OC)(O)	N(C[5a]N[5a]2)(CCHH)(COO)	C(NC[5a]C)(CCH)(H)2	C(NC[5a]C)(OC)(O)	120.6300	0.000	1	120.6300	0.000	1	120.6300	0.000	1	120.7176	5.841	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(COO)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(COO)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(NC[6a]C)(OC)(O)	118.9160	0.000	1	118.9160	0.000	1	118.8290	0.015	2	120.7176	5.841	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(OC)(O)	118.7420	0.000	1	118.7420	0.000	1	118.8290	0.015	2	120.7176	5.841	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CCHH)(COO)	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CCHH)(COO)	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(OC)(O)	118.5035	0.986	2	118.5035	0.973	2	118.5035	0.973	2	120.7176	5.841	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(COO)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(O)	N(CC[5a]O)(CCHH)(COO)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(O)	118.5510	0.000	1	118.5510	0.000	1	118.5510	0.000	1	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[5a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(C[5a]C[5a]2)(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(NCH)(O)	N(C[5a]C[5a]2)(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(NCH)(O)	120.9020	0.000	1	120.9020	0.000	1	120.9020	0.000	1	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[5]C[5]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[5]C[5]2)(NC[6a]C)(O)	117.2630	0.000	1	117.2630	0.000	1	117.2630	0.000	1	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6]C[6]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6]C[6]2)(NC[6a]C)(O)	118.6980	0.891	3	118.6980	0.794	3	118.6980	0.794	3	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:S-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]S)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6]C[6]2)(NC[6a]C)(S)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]S)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6]C[6]2)(NC[6a]C)(S)	122.2470	0.000	1	122.2470	0.000	1	122.2470	0.000	1	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[5a,6a]C[6a,6a])(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[5a,6a]C[6a,6a])(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	117.4470	0.000	1	117.4470	0.000	1	118.5340	1.647	12	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	118.1960	0.000	1	118.1960	0.000	1	118.5340	1.647	12	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.7237	1.524	8	118.7237	2.322	8	118.5340	1.647	12	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	118.4875	0.521	2	118.4875	0.272	2	118.5340	1.647	12	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:S-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]S)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(S)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]S)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(S)	120.2835	1.602	2	120.2835	2.565	2	120.2835	2.565	2	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCC)(O)	119.2353	1.299	3	119.2353	1.687	3	119.2239	0.893	10	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCH)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCH)(O)	119.2190	0.882	7	119.2190	0.777	7	119.2239	0.893	10	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-3:S-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCC)(S)	N(C[6a]C[6a]2)(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCC)(S)	121.1330	0.454	2	121.1330	0.206	2	121.1330	0.206	2	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(NCH)(S)	N(C[6a]C[6a]2)(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(NCH)(S)	122.0050	0.000	1	122.0050	0.000	1	122.0050	0.000	1	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:S-3:H-1:H-1:	N-3:S-3:H-1:	N(C[6a]C[6a]2)(CHHS)(CHS)	C(NC[6a]C)(SFe2)(H)2	C(NC[6a]C)(SFe2)(H)	N(C[6a]C[6a]2)(CHHS)(CHS)	C(NC[6a]C)(SFe2)(H)2	C(NC[6a]C)(SFe2)(H)	114.9420	0.000	1	114.9420	0.000	1	114.9420	0.000	1	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	N[5a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(N[5a]C[5a]2)(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(NN[5a]C)(H)2	C(NC[6a]H)(NN[5a]C)(O)	N(N[5a]C[5a]2)(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(NN[5a]C)(H)2	C(NC[6a]H)(NN[5a]C)(O)	121.4550	0.000	1	121.4550	0.000	1	121.4550	0.000	1	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	N[6]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NN[6]C)(H)2	C(C[6a]C[6a]2)(NN[6]C)(O)	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NN[6]C)(H)2	C(C[6a]C[6a]2)(NN[6]C)(O)	118.3290	0.000	1	118.3290	0.000	1	118.3290	0.000	1	119.1694	2.627	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(C[6a]C[6a]2)(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(NCC)2	N(C[6a]C[6a]2)(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(NCC)2	119.6940	0.000	1	119.6940	0.000	1	119.6940	0.000	1	119.6940	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(CC3)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(CC3)(O)	117.2550	0.000	1	117.2550	0.000	1	119.0846	1.382	5	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(CCHN)(O)	N(C[5a]C[5a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(CCHN)(O)	119.5190	0.000	1	119.5190	0.000	1	119.0846	1.382	5	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(CClHH)(O)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(CClHH)(O)	119.4640	1.140	2	119.4640	1.299	2	119.0846	1.382	5	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(CH3)(O)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(CH3)(O)	119.7210	0.000	1	119.7210	0.000	1	119.0846	1.382	5	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[5a]N[5a]2)(CCHH)(CCO)	C(NC[5a]C)(CCH)(H)2	C(NC[5a]C)(CCCH)(O)	N(C[5a]N[5a]2)(CCHH)(CCO)	C(NC[5a]C)(CCH)(H)2	C(NC[5a]C)(CCCH)(O)	119.9740	0.000	1	119.9740	0.000	1	119.9740	0.000	1	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6]C[6,6a]C[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CH3)(O)	N(C[6]C[6,6a]C[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CH3)(O)	119.0120	0.000	1	119.0120	0.000	1	119.0925	0.013	2	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6]C[6]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CClHH)(O)	N(C[6]C[6]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CClHH)(O)	119.1730	0.000	1	119.1730	0.000	1	119.0925	0.013	2	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(CCO)	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(CCO)	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(H)2	C(NC[6a]C)(CCHH)(O)	119.5410	0.000	1	119.5410	0.000	1	118.5206	1.182	29	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CBrCH)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CBrCH)(O)	118.3230	0.000	1	118.3230	0.000	1	118.5206	1.182	29	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCCH)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCCH)(O)	118.7250	0.934	8	118.7250	0.872	8	118.5206	1.182	29	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCHH)(O)	118.0133	0.962	6	118.0133	0.925	6	118.5206	1.182	29	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCHO)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCHO)(O)	117.7490	0.000	1	117.7490	0.000	1	118.5206	1.182	29	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CF3)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CF3)(O)	118.6670	0.000	1	118.6670	0.000	1	118.5206	1.182	29	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CH3)(O)	118.6502	0.460	5	118.6502	0.212	5	118.5206	1.182	29	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHI)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHI)(O)	119.2378	1.510	4	119.2378	2.280	4	118.5206	1.182	29	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHN)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHN)(O)	117.3675	2.514	2	117.3675	6.319	2	118.5206	1.182	29	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:B-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CBHH)(CCO)	C(NC[6a]C)(BC[6]N)(H)2	C(NC[6a]C)(CC3)(O)	N(C[6a]C[6a]2)(CBHH)(CCO)	C(NC[6a]C)(BC[6]N)(H)2	C(NC[6a]C)(CC3)(O)	128.9700	0.000	1	128.9700	0.000	1	128.4157	0.234	3	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:B-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CBHH)(CCO)	C(NC[6a]C)(BHN)(H)2	C(NC[6a]C)(CC3)(O)	N(C[6a]C[6a]2)(CBHH)(CCO)	C(NC[6a]C)(BHN)(H)2	C(NC[6a]C)(CC3)(O)	128.1385	0.078	2	128.1385	0.006	2	128.4157	0.234	3	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CH3)(O)	116.4750	0.000	1	116.4750	0.000	1	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(CCCH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(CCCH)(O)	117.6660	0.000	1	117.6660	0.000	1	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(CCHH)(O)	119.3880	2.568	2	119.3880	6.596	2	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(CCHO)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(CCHO)(O)	117.5330	0.000	1	117.5330	0.000	1	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	118.0385	1.723	4	118.0385	2.970	4	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CCHN)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CCHN)(O)	117.4580	0.000	1	117.4580	0.000	1	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CH3)(O)	116.9685	0.891	4	116.9685	0.793	4	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CHHN)(O)	117.3544	1.416	10	117.3544	2.006	10	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CN[6]O)(H)2	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CN[6]O)(H)2	C(NC[6a]C)(CH3)(O)	117.4626	0.911	5	117.4626	0.830	5	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(CCHH)(O)	116.3104	1.043	5	116.3104	1.089	5	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(CH3)(O)	117.7925	0.982	4	117.7925	0.965	4	117.4083	1.738	38	118.4287	5.817	78	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:4:3:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:C-3:	N(C[6a]N[6a]2)(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CH3)(CHH)	N(C[6a]N[6a]2)(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CH3)(CHH)	117.9460	0.000	1	117.9460	0.000	1	117.9460	0.000	1	117.9460	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(CHO)	C(CN[6]O)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(O)	N(CC[6]O)(CCHH)(CHO)	C(CN[6]O)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(O)	118.7470	0.000	1	118.7470	0.000	1	118.7470	0.000	1	119.1999	1.293	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(CC[6a]ClH)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(CC[6a]ClH)(NC[6a]C)(O)	118.4760	0.000	1	118.4760	0.000	1	118.1150	0.261	2	119.1999	1.293	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(CN[5a]HH)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(CN[5a]HH)(NC[6a]C)(O)	117.7540	0.000	1	117.7540	0.000	1	118.1150	0.261	2	119.1999	1.293	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	119.2290	0.000	1	119.2290	0.000	1	119.2290	0.000	1	119.1999	1.293	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[4]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[4]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[4]C[4]2H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[4]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[4]C[4]2H)(NC[6a]C)(O)	120.0643	1.161	3	120.0643	1.347	3	120.0643	1.347	3	119.1999	1.293	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:2:1:	3:2:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:O-2:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CC[6a]HO)(COO)	C(C[6a]C[6a]2)(NC[6a]C)(ON[6])(H)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]HO)(COO)	C(C[6a]C[6a]2)(NC[6a]C)(ON[6])(H)	C(NC[6a]C)(OC)(O)	119.4000	0.000	1	119.4000	0.000	1	119.4000	0.000	1	119.4000	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:2:1:	4:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:S-2:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HS)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	C(CC[3]HH)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]HS)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	C(CC[3]HH)(NC[6a]C)(O)	124.0210	2.113	3	124.0210	4.464	3	124.0210	4.464	3	124.0210	4.464	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[5a]-3:N-3:C-3:H-1:	C-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C(CC[6a]O)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C(CC[6a]O)(NC[6a]C)(O)	115.8100	0.000	1	115.8100	0.000	1	115.8100	0.000	1	116.0074	0.491	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]2H)(CNO)	C(C[6a]C[6a]2)2(NC[6a]C)(H)	C(NC[6a]C)(NCC)(O)	N(C[6a]C[6a]2)(CC[6a]2H)(CNO)	C(C[6a]C[6a]2)2(NC[6a]C)(H)	C(NC[6a]C)(NCC)(O)	116.2220	0.000	1	116.2220	0.000	1	116.2220	0.000	1	116.0074	0.491	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	117.0390	0.000	1	117.0390	0.000	1	117.0390	0.000	1	116.0074	0.491	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(NC[6a]C)(CCC)(O)	115.1190	0.000	1	115.1190	0.000	1	115.4830	0.265	2	116.0074	0.491	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(NC[6a]C)(CCH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(NC[6a]C)(CCH)(O)	115.8470	0.000	1	115.8470	0.000	1	115.4830	0.265	2	116.0074	0.491	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[5a]-3:N-3:C-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C(NC[6a]C)(CHHS)(O)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C(NC[6a]C)(CHHS)(O)	124.1950	0.000	1	124.1950	0.000	1	124.1950	0.000	1	119.7731	3.779	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	C(NC[6a]C)(CF3)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	C(NC[6a]C)(CF3)(O)	118.1320	0.000	1	118.1320	0.000	1	118.6005	0.670	6	119.7731	3.779	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	C(NC[6a]C)(CF3)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	C(NC[6a]C)(CF3)(O)	119.7340	0.000	1	119.7340	0.000	1	118.6005	0.670	6	119.7731	3.779	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(NC[6a]C)(CCHH)(O)	118.0360	0.000	1	118.0360	0.000	1	118.6005	0.670	6	119.7731	3.779	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(NC[6a]C)(CH3)(O)	118.5670	0.873	3	118.5670	0.763	3	118.6005	0.670	6	119.7731	3.779	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:4:1:	N[6]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	N-3:C-4:O-1:	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(NN[6]C)(CH3)(O)	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(NN[6]C)(CH3)(O)	120.8810	0.000	1	120.8810	0.000	1	120.6443	0.291	3	119.7731	3.779	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:4:1:	N[6]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	N-3:C-4:O-1:	N(N[6]C[6]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(NN[6]C)(CH3)(O)	N(N[6]C[6]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(NN[6]C)(CH3)(O)	120.5260	0.706	2	120.5260	0.498	2	120.6443	0.291	3	119.7731	3.779	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	4:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-3:H-1:	C[5]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	C(C[5]C[5]2Fe)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	C(C[5]C[5]2Fe)(NC[6a]C)(O)	117.0010	0.000	1	117.0010	0.000	1	117.0010	0.000	1	117.0010	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:3:3:	3:2:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:C-3:	N-3:N-2:O-1:	N(C[6a]C[6a]2)(CC[6a]2C)(CNO)	C(C[6a]C[6a]2)2(NC[6a]C)(CCH)	C(NC[6a]C)(NC)(O)	N(C[6a]C[6a]2)(CC[6a]2C)(CNO)	C(C[6a]C[6a]2)2(NC[6a]C)(CCH)	C(NC[6a]C)(NC)(O)	120.8105	2.811	2	120.8105	7.900	2	120.8105	7.900	2	120.8105	7.900	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[5a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[5a]CH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(NC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5a]CH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(NC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.8305	0.046	2	118.8305	0.002	2	118.8305	0.002	2	118.4196	1.929	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.0155	2.655	2	118.0155	7.050	2	118.1457	3.576	3	118.4196	1.929	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.4060	0.000	1	118.4060	0.000	1	118.1457	3.576	3	118.4196	1.929	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:4:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(NC[6a]C)(CClHH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(NC[6a]C)(CClHH)(O)	118.6080	0.000	1	118.6080	0.000	1	117.8313	1.976	6	117.8313	1.976	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:4:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(NC[6a]C)(CH3)(O)	117.8627	1.764	3	117.8627	3.111	3	117.8313	1.976	6	117.8313	1.976	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:4:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHN)(H)	C(NC[6a]C)(CF3)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHN)(H)	C(NC[6a]C)(CF3)(O)	116.2400	0.000	1	116.2400	0.000	1	117.8313	1.976	6	117.8313	1.976	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:3:4:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(NC[6a]C)(CH3)(O)	118.5520	0.000	1	118.5520	0.000	1	117.8313	1.976	6	117.8313	1.976	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CHH)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CCHH)(CHH)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(H)2	116.9090	0.000	1	116.9090	0.000	1	116.9090	0.000	1	119.4829	2.417	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:H-1:O-1:	N(C[6a]C[6a]2)(CCHH)(CHO)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(H)(O)	N(C[6a]C[6a]2)(CCHH)(CHO)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(H)(O)	120.1375	1.085	6	120.1375	1.177	6	119.8506	1.557	7	119.4829	2.417	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:H-1:O-1:	N(C[6a]C[6a]2)(CCHH)(CHO)	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(H)(O)	N(C[6a]C[6a]2)(CCHH)(CHO)	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(H)(O)	118.1290	0.000	1	118.1290	0.000	1	119.8506	1.557	7	119.4829	2.417	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:2:1:	C[6]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-2:H-1:	N(C[6]C[6]N[6])(CCHH)(CHN)	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)(NC[6a])(H)	N(C[6]C[6]N[6])(CCHH)(CHN)	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)(NC[6a])(H)	115.0960	0.000	1	115.0960	0.000	1	115.0960	0.000	1	119.5608	11.662	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:2:1:	C[6]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:O-2:O-1:	N(C[6]C[6]2)(CCHH)(COO)	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)(OC)(O)	N(C[6]C[6]2)(CCHH)(COO)	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)(OC)(O)	116.6750	0.000	1	116.6750	0.000	1	116.6750	0.000	1	119.5608	11.662	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-2:H-1:	N(C[6a]C[6a]2)(CCHH)(CHN)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(NS)(H)	N(C[6a]C[6a]2)(CCHH)(CHN)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(NS)(H)	121.8190	0.000	1	121.8190	0.000	1	121.8190	0.000	1	119.5608	11.662	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CCHH)(COO)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CCHH)(COO)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(OC)(O)	122.5060	0.000	1	122.5060	0.000	1	122.5060	0.000	1	119.5608	11.662	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:S-2:S-1:	N(C[6a]C[6a]2)(CCHH)(CSS)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(SS)(S)	N(C[6a]C[6a]2)(CCHH)(CSS)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(SS)(S)	121.7080	0.000	1	121.7080	0.000	1	121.7080	0.000	1	119.5608	11.662	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:S-2:S-2:	N(C[6a]C[6a]2)(CCHH)(CSS)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(SCd)2	N(C[6a]C[6a]2)(CCHH)(CSS)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(SCd)2	123.3195	0.179	2	123.3195	0.032	2	123.3195	0.032	2	123.3195	0.032	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:1:	B[5]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	P-3:N-3:O-1:	N(B[5]O[5]2)(CCHH)(COP)	C(NB[5]C)(CH3)(H)2	C(PC[6a]2)(NB[5]C)(O)	N(B[5]O[5]2)(CCHH)(COP)	C(NB[5]C)(CH3)(H)2	C(PC[6a]2)(NB[5]C)(O)	116.2490	0.000	1	116.2490	0.000	1	116.2490	0.000	1	121.4807	13.390	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(CCHH)(CCH)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CHH)(H)	N(C[6a]C[6a]2)(CCHH)(CCH)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CHH)(H)	116.4880	0.000	1	116.4880	0.000	1	116.4880	0.000	1	121.4807	13.390	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCH)(O)	122.9820	0.000	1	122.9820	0.000	1	119.8453	7.460	3	121.4807	13.390	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CNO)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CNO)(O)	118.2770	0.403	2	118.2770	0.162	2	119.8453	7.460	3	121.4807	13.390	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:H-1:	N(C[6a]C[6a]2)(CCHH)(CHN)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)2(H)	N(C[6a]C[6a]2)(CCHH)(CHN)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)2(H)	124.4416	2.183	11	124.4416	4.767	11	124.1632	5.119	13	121.4807	13.390	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:H-1:	N(C[6a]C[6a]2)(CCHH)(CHN)	C(NC[6a]C)(CPdCH)(H)2	C(NC[6a]Pd)(NC[6a]C)(H)	N(C[6a]C[6a]2)(CCHH)(CHN)	C(NC[6a]C)(CPdCH)(H)2	C(NC[6a]Pd)(NC[6a]C)(H)	124.6580	0.000	1	124.6580	0.000	1	124.1632	5.119	13	121.4807	13.390	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:H-1:	N(C[6a]C[6a]N[6a])(CCHH)(CHN)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)2(H)	N(C[6a]C[6a]N[6a])(CCHH)(CHN)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)2(H)	120.6050	0.000	1	120.6050	0.000	1	124.1632	5.119	13	121.4807	13.390	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CCHH)(CNO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)2(O)	N(C[6a]C[6a]2)(CCHH)(CNO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)2(O)	117.8228	1.479	5	117.8228	2.189	5	117.8228	2.189	5	121.4807	13.390	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:S-1:	N(C[6a]C[6a]2)(CCHH)(CNS)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(NCH)(S)	N(C[6a]C[6a]2)(CCHH)(CNS)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(NCH)(S)	120.0290	0.000	1	120.0290	0.000	1	120.0290	0.000	1	121.4807	13.390	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:2:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:N-2:	N(C[6a]C[6a]2)(CCHH)(CNN)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)2(NC[6a])	N(C[6a]C[6a]2)(CCHH)(CNN)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)2(NC[6a])	117.4940	0.812	2	117.4940	0.659	2	117.4940	0.659	2	117.4940	0.659	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:In-4:	N(C[6a]C[6a]2)(CCHH)(CInN)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)2(InBr3)	N(C[6a]C[6a]2)(CCHH)(CInN)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)2(InBr3)	125.1200	3.330	2	125.1200	11.092	2	125.1200	11.092	2	125.1200	11.092	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(CCHH)(CCO)	C(NC[5a]C)(CCHH)(H)2	C(NC[5a]C)(CCHH)(O)	N(C[5a]C[5a,6a]C[5a])(CCHH)(CCO)	C(NC[5a]C)(CCHH)(H)2	C(NC[5a]C)(CCHH)(O)	123.1170	0.000	1	123.1170	0.000	1	121.0810	8.291	2	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[5a]N[5a]2)(CCHH)(CCO)	C(NC[5a]C)(CCHH)(H)2	C(NC[5a]C)(CCCH)(O)	N(C[5a]N[5a]2)(CCHH)(CCO)	C(NC[5a]C)(CCHH)(H)2	C(NC[5a]C)(CCCH)(O)	119.0450	0.000	1	119.0450	0.000	1	121.0810	8.291	2	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:	N(C[6a]C[6a]2)(CCHH)(CCH)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)	N(C[6a]C[6a]2)(CCHH)(CCH)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)	117.3410	0.000	1	117.3410	0.000	1	117.3410	0.000	1	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CBrCH)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CBrCH)(H)2	C(NC[6a]C)(CCHH)(O)	124.0350	0.000	1	124.0350	0.000	1	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(O)	119.0118	0.371	4	119.0118	0.138	4	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CHHN)(O)	118.9230	0.000	1	118.9230	0.000	1	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CCCH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CCCH)(O)	116.8870	0.000	1	116.8870	0.000	1	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CCHH)(O)	119.7905	1.685	2	119.7905	2.839	2	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(O)	119.0775	0.019	2	119.0775	0.000	2	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CHHO)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CHHO)(O)	119.7825	0.935	4	119.7825	0.873	4	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CCHH)(O)	119.6520	0.000	1	119.6520	0.000	1	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CCHO)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CCHO)(O)	117.4392	0.783	10	117.4392	0.612	10	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CCHH)(O)	117.9465	0.351	2	117.9465	0.124	2	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(O)	124.8070	0.363	2	124.8070	0.132	2	119.0770	4.808	30	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:S-1:	N(C[6a]C[6a]2)(CCHH)(CCS)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CCHH)(S)	N(C[6a]C[6a]2)(CCHH)(CCS)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CCHH)(S)	120.0537	0.815	3	120.0537	0.664	3	120.0537	0.664	3	119.2215	4.635	36	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:3:1:	3:1:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CHO)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(H)	C(NC[6a]C)(H)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CHO)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(H)	C(NC[6a]C)(H)(O)	117.8620	0.000	1	117.8620	0.000	1	117.8620	0.000	1	117.8620	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:3:1:	3:3:1:	C[5a]-3:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a]C)(H)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a]C)(H)	C(C[6a]C[6a]2)(NC[5a]C)(O)	118.2270	0.000	1	118.2270	0.000	1	118.2270	0.000	1	118.2270	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:3:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CCN)(H)	C(NC[6a]C)(CF3)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CCN)(H)	C(NC[6a]C)(CF3)(O)	118.9340	0.000	1	118.9340	0.000	1	117.5325	3.942	4	117.5325	3.942	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:3:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CNO)(H)	C(NC[6a]C)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CNO)(H)	C(NC[6a]C)(CCHN)(O)	119.4070	0.000	1	119.4070	0.000	1	117.5325	3.942	4	117.5325	3.942	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:3:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)(COO)(H)	C(NC[6a]C)(CHHO)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)(COO)(H)	C(NC[6a]C)(CHHO)(O)	115.8945	0.991	2	115.8945	0.981	2	117.5325	3.942	4	117.5325	3.942	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:1:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:H-1:O-1:	N(C[6a]C[6a]2)(CCCH)(CHO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(H)(O)	N(C[6a]C[6a]2)(CCCH)(CHO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(H)(O)	120.2105	0.391	2	120.2105	0.153	2	120.2105	0.153	2	120.2105	0.153	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CCCH)(COO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(COO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(OC)(O)	117.0640	0.000	1	117.0640	0.000	1	117.0640	0.000	1	117.0640	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:2:2:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:O-2:O-2:	N(C[6a]C[6a]2)(CCCH)(COO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(OSi)(OB)	N(C[6a]C[6a]2)(CCCH)(COO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(OSi)(OB)	119.2730	0.000	1	119.2730	0.000	1	119.2730	0.000	1	119.2730	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(CCCH)(CCH)	C(NC[6a]C)(CH3)2(H)	C(CB[5a]C[6a])(NC[6a]C)(H)	N(C[6a]C[6a]2)(CCCH)(CCH)	C(NC[6a]C)(CH3)2(H)	C(CB[5a]C[6a])(NC[6a]C)(H)	118.9615	0.077	2	118.9615	0.006	2	118.9615	0.006	2	119.0836	1.387	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	C-3:N-3:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(CC[6a]O)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(CC[6a]O)(NC[6a]C)(O)	118.4700	0.212	2	118.4700	0.045	2	118.4700	0.045	2	119.0836	1.387	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(CCC)(O)	119.3300	0.000	1	119.3300	0.000	1	118.2065	2.525	2	119.0836	1.387	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CCC)(O)	117.0830	0.000	1	117.0830	0.000	1	118.2065	2.525	2	119.0836	1.387	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:N-3:H-1:	N(C[6a]C[6a]2)(CCCH)(CHN)	C(NC[6a]C)(CBHH)(CCHH)(H)	C(NC[6a]C)2(H)	N(C[6a]C[6a]2)(CCCH)(CHN)	C(NC[6a]C)(CBHH)(CCHH)(H)	C(NC[6a]C)2(H)	120.8330	0.064	2	120.8330	0.004	2	120.8330	0.004	2	119.0836	1.387	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CCCH)(CNO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(NC[6a]H)(O)	N(C[6a]C[6a]2)(CCCH)(CNO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(NC[6a]H)(O)	118.8100	0.000	1	118.8100	0.000	1	118.8100	0.000	1	119.0836	1.387	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:3:2:	B[5]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	P-3:N-3:N-2:	N(B[5]O[5]2)(CCCH)(CNP)	C(NB[5]C)(CH3)2(H)	C(PC[6a]2)(NB[5]C)(NC)	N(B[5]O[5]2)(CCCH)(CNP)	C(NB[5]C)(CH3)2(H)	C(PC[6a]2)(NB[5]C)(NC)	116.9160	0.000	1	116.9160	0.000	1	116.9160	0.000	1	117.4145	0.497	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:3:2:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:N-3:N-2:	N(C[6a]C[6a]2)(CCCH)(CNN)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)2(NH)	N(C[6a]C[6a]2)(CCCH)(CNN)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)2(NH)	117.9130	0.000	1	117.9130	0.000	1	117.9130	0.000	1	117.4145	0.497	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(CCl2H)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(CCl2H)(O)	117.6240	1.106	2	117.6240	1.223	2	118.4673	1.052	8	118.4673	1.052	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(CClHH)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(CClHH)(O)	118.3260	1.171	2	118.3260	1.371	2	118.4673	1.052	8	118.4673	1.052	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CCHO)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CCHO)(O)	117.7860	0.000	1	117.7860	0.000	1	118.4673	1.052	8	118.4673	1.052	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CClHH)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CClHH)(O)	119.6480	0.000	1	119.6480	0.000	1	118.4673	1.052	8	118.4673	1.052	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:4:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CHHO)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CHHO)(O)	119.2020	0.608	2	119.2020	0.370	2	118.4673	1.052	8	118.4673	1.052	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:4:2:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:C-4:O-2:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CCCH)(OPd)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CCCH)(OPd)	119.3600	0.321	2	119.3600	0.103	2	119.3600	0.103	2	119.3600	0.103	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	4:3:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	C-4:N-3:O-1:	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(CC[6a]2H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CH3)(H)	C(CC[6a]2H)(NC[6a]C)(O)	118.9700	0.000	1	118.9700	0.000	1	118.9700	0.000	1	118.9700	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:3:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:C-3:	N-3:C-2:O-1:	N(C[6a]C[6a]2)(CC3)(CCO)	C(NC[6a]C)(CH3)2(CNO)	C(NC[6a]C)(CC)(O)	N(C[6a]C[6a]2)(CC3)(CCO)	C(NC[6a]C)(CH3)2(CNO)	C(NC[6a]C)(CC)(O)	117.7870	0.000	1	117.7870	0.000	1	117.7870	0.000	1	117.7870	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:4:	3:1:1:	C[5]-3:C-4:C-3:	N-3:C-4:C-4:C-4:	N-3:O-1:O-1:	N(C[5]N[5]2)(CC3)(COO)	C(NC[5]C)(CH3)3	C(NC[5]C)(O)2	N(C[5]N[5]2)(CC3)(COO)	C(NC[5]C)(CH3)3	C(NC[5]C)(O)2	124.0523	0.401	3	124.0523	0.161	3	124.0523	0.161	3	124.0523	0.161	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:4:	3:2:1:	B[5]-3:C-4:C-3:	N-3:C-4:C-4:C-4:	N-3:N-2:H-1:	N(B[5]O[5]2)(CC3)(CHN)	C(NB[5]C)(CH3)3	C(NB[5]C)(NC)(H)	N(B[5]O[5]2)(CC3)(CHN)	C(NB[5]C)(CH3)3	C(NB[5]C)(NC)(H)	119.3020	0.000	1	119.3020	0.000	1	119.3020	0.000	1	120.0723	0.543	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:4:	3:2:1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:C-4:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CC3)(COO)	C(NC[6a]C)(CH3)3	C(NC[6a]C)(OSi)(O)	N(C[6a]C[6a]2)(CC3)(COO)	C(NC[6a]C)(CH3)3	C(NC[6a]C)(OSi)(O)	120.4575	0.443	2	120.4575	0.197	2	120.4575	0.197	2	120.0723	0.543	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:4:	3:3:1:	B[5]-3:C-4:C-3:	N-3:C-4:C-4:C-4:	P-3:N-3:O-1:	N(B[5]O[5]2)(CC3)(COP)	C(NB[5]C)(CH3)3	C(PC[6a]2)(NB[5]C)(O)	N(B[5]O[5]2)(CC3)(COP)	C(NB[5]C)(CH3)3	C(PC[6a]2)(NB[5]C)(O)	120.3040	0.000	1	120.3040	0.000	1	120.3040	0.000	1	120.3040	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:4:	3:3:2:	B[5]-3:C-4:C-3:	N-3:C-4:C-4:C-4:	B-3:N-3:C-2:	N(B[5]O[5]2)(CC3)(CBC)	C(NB[5]C)(CH3)3	C(BC[6a]2)(NB[5]C)(CN)	N(B[5]O[5]2)(CC3)(CBC)	C(NB[5]C)(CH3)3	C(BC[6a]2)(NB[5]C)(CN)	119.9950	0.000	1	119.9950	0.000	1	119.9950	0.000	1	119.9950	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	3:4:4:4:	3:4:1:	C[5a]-3:C-4:C-3:	N-3:C-4:C-4:C-4:	N-3:C-4:O-1:	N(C[5a]C[5a]O[5a])(CC3)(CCO)	C(NC[5a]C)(CH3)3	C(NC[5a]C)(CH3)(O)	N(C[5a]C[5a]O[5a])(CC3)(CCO)	C(NC[5a]C)(CH3)3	C(NC[5a]C)(CH3)(O)	121.7250	0.000	1	121.7250	0.000	1	121.7250	0.000	1	121.7250	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:2:1:	C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2)(CCHH)(COO)	C(CC[6a]HH)(NC[5]C)(H)2	C(NC[5]C)(OC)(O)	N(C[5]C[5]2)(CCHH)(COO)	C(CC[6a]HH)(NC[5]C)(H)2	C(NC[5]C)(OC)(O)	117.5770	0.000	1	117.5770	0.000	1	117.5770	0.000	1	119.0564	6.103	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:2:1:	C[5a]-3:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(C[5a]N[5a]2)(CC[5]HH)(COO)	C(C[5]C[5]2Fe)(NC[5a]C)(H)2	C(NC[5a]C)(OC)(O)	N(C[5a]N[5a]2)(CC[5]HH)(COO)	C(C[5]C[5]2Fe)(NC[5a]C)(H)2	C(NC[5a]C)(OC)(O)	121.0010	0.000	1	121.0010	0.000	1	121.6625	0.875	2	119.0564	6.103	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:2:1:	C[5a]-3:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(C[5a]N[5a]2)(CC[5]HH)(COO)	C(C[5]C[5]2Ru)(NC[5a]C)(H)2	C(NC[5a]C)(OC)(O)	N(C[5a]N[5a]2)(CC[5]HH)(COO)	C(C[5]C[5]2Ru)(NC[5a]C)(H)2	C(NC[5a]C)(OC)(O)	122.3240	0.000	1	122.3240	0.000	1	121.6625	0.875	2	119.0564	6.103	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CCHH)(COO)	C(CC[5]HI)(NC[6a]C)(H)2	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CCHH)(COO)	C(CC[5]HI)(NC[6a]C)(H)2	C(NC[6a]C)(OC)(O)	117.1900	0.894	2	117.1900	0.799	2	117.1900	0.799	2	119.0564	6.103	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6]O)(CCHH)(CCH)	C(CH3)(NCC)(H)2	C(CBrC)(NCC)(H)	N(CC[6]O)(CCHH)(CCH)	C(CH3)(NCC)(H)2	C(CBrC)(NCC)(H)	116.7690	0.000	1	116.7690	0.000	1	117.5280	1.152	2	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]C)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	C(CCC)(NCC)(H)	N(CC[6a]C)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	C(CCC)(NCC)(H)	118.2870	0.000	1	118.2870	0.000	1	117.5280	1.152	2	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]C)(CCHH)(CCO)	C(CHHO)(NCC)(H)2	C(CCC)(NCC)(O)	N(CC[6a]C)(CCHH)(CCO)	C(CHHO)(NCC)(H)2	C(CCC)(NCC)(O)	113.9970	0.000	1	113.9970	0.000	1	113.9970	0.000	1	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(CCO)	C(CC[6a]HN)(NCC)(H)2	C(C[5a]C[5a]O[5a])(NCC)(O)	N(CC[5a]O)(CCHH)(CCO)	C(CC[6a]HN)(NCC)(H)2	C(C[5a]C[5a]O[5a])(NCC)(O)	117.0730	0.000	1	117.0730	0.000	1	117.0730	0.000	1	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	124.2500	0.000	1	124.2500	0.000	1	118.0131	9.556	7	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	116.4130	0.148	2	116.4130	0.022	2	118.0131	9.556	7	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CCO)	C(CF3)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CCO)	C(CF3)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	115.8230	0.168	2	115.8230	0.028	2	118.0131	9.556	7	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CNN)	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CNN)	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	117.5080	0.000	1	117.5080	0.000	1	118.0131	9.556	7	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CNO)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CNO)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	119.8620	0.000	1	119.8620	0.000	1	118.0131	9.556	7	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CNO)	C(CCHH)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	N(CC[6a]O)(CCHH)(CNO)	C(CCHH)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	114.6590	0.000	1	114.6590	0.000	1	114.6590	0.000	1	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CCHH)(CNO)	C(CC[5]HH)(NC[6a]C)(H)2	C(NC[6a]C)(NCH)(O)	N(C[6a]C[6a]2)(CCHH)(CNO)	C(CC[5]HH)(NC[6a]C)(H)2	C(NC[6a]C)(NCH)(O)	119.3920	0.000	1	119.3920	0.000	1	119.3920	0.000	1	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.1010	0.000	1	118.1010	0.000	1	118.1010	0.000	1	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[5,6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[5,6]HH)(CC[6a]O)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5,6]HH)(CC[6a]O)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	119.2580	0.620	4	119.2580	0.384	4	119.2580	0.384	4	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]C)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]C)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	119.3660	0.000	1	119.3660	0.000	1	119.3660	0.000	1	117.9352	5.455	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:2:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CC[6a]O)(CCHH)(CNN)	C(CH3)(NCC)(H)2	C(NCC)(NCH)(NS)	N(CC[6a]O)(CCHH)(CNN)	C(CH3)(NCC)(H)2	C(NCC)(NCH)(NS)	117.1610	0.000	1	117.1610	0.000	1	117.1610	0.000	1	117.1610	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:3:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]C)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(NCC)	120.6420	0.000	1	120.6420	0.000	1	119.7963	7.764	3	119.7963	7.764	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:3:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCHH)(CCO)	C(CCHO)(NCC)(H)2	C(C[6a]C[6a]2)(CHH)(NCC)	N(CC[6a]C)(CCHH)(CCO)	C(CCHO)(NCC)(H)2	C(C[6a]C[6a]2)(CHH)(NCC)	116.6850	0.000	1	116.6850	0.000	1	119.7963	7.764	3	119.7963	7.764	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:3:3:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCHH)(CCO)	C(CHHO)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]C)(CCHH)(CCO)	C(CHHO)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(NCC)	122.0620	0.000	1	122.0620	0.000	1	119.7963	7.764	3	119.7963	7.764	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCHH)(CCO)	C(CN[5]HH)(NC[6a]C)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(CN[5]HH)(NC[6a]C)(H)2	C(NC[6a]C)(CCHH)(O)	118.8030	0.000	1	118.8030	0.000	1	118.8030	0.000	1	119.1540	0.246	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[5]HH)(CCO)	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CC[5]HH)(CCO)	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	C(NC[6a]C)(CCHH)(O)	119.5050	0.000	1	119.5050	0.000	1	119.5050	0.000	1	119.1540	0.246	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CC[6a]O)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	C(CHHO)(NCC)(H)	N(CC[6a]O)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	C(CHHO)(NCC)(H)	113.9990	0.000	1	113.9990	0.000	1	113.9990	0.000	1	118.9760	8.287	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5a]O)(CCHH)(CCO)	C(CC[6a]HN)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[5a]O)(CCHH)(CCO)	C(CC[6a]HN)(NCC)(H)2	C(CCHH)(NCC)(O)	121.5510	0.000	1	121.5510	0.000	1	119.9997	5.119	6	118.9760	8.287	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]C)(CCHH)(CCO)	C(CCHO)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]C)(CCHH)(CCO)	C(CCHO)(NCC)(H)2	C(CH3)(NCC)(O)	118.1000	0.000	1	118.1000	0.000	1	119.9997	5.119	6	118.9760	8.287	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]O)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[6a]O)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	118.9200	0.000	1	118.9200	0.000	1	119.9997	5.119	6	118.9760	8.287	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]O)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CClCH)(NCC)(O)	N(CC[6a]O)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CClCH)(NCC)(O)	121.7490	0.000	1	121.7490	0.000	1	119.9997	5.119	6	118.9760	8.287	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]O)(CCHH)(CCO)	C(CF3)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]O)(CCHH)(CCO)	C(CF3)(NCC)(H)2	C(CH3)(NCC)(O)	119.8390	3.912	2	119.8390	15.302	2	119.9997	5.119	6	118.9760	8.287	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)(CCH)	C(CH3)(NCC)(H)2	C(C[6]C[6]2C)(NCC)(O)	N(CC[6]O)(CCHH)(CCH)	C(CH3)(NCC)(H)2	C(C[6]C[6]2C)(NCC)(O)	117.8110	0.000	1	117.8110	0.000	1	117.8110	0.000	1	118.9760	8.287	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:2:1:	3:3:1:	C-3:C-4:N-3:	C-4:N-3:C-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(NCC)	C(CCCH)(NCN)(CN)(H)	C(C[6a]C[6a]2)(NCN)(O)	N(CC[6a]O)(CCCH)(NCC)	C(CCCH)(NCN)(CN)(H)	C(C[6a]C[6a]2)(NCN)(O)	117.9090	0.000	1	117.9090	0.000	1	117.9090	0.000	1	117.9090	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:3:1:	3:2:1:	C-3:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]O)(CCCH)(COO)	C(CCCH)(CNO)(NCC)(H)	C(NCC)(OC)(O)	N(CC[6a]O)(CCCH)(COO)	C(CCCH)(CNO)(NCC)(H)	C(NCC)(OC)(O)	116.3880	0.000	1	116.3880	0.000	1	116.3880	0.000	1	116.3880	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(COO)	C(CCCH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(COO)	C(CCCH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	121.9780	0.000	1	121.9780	0.000	1	121.9780	0.000	1	121.9780	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:3:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[6]-4:N-3:C-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6]CH)(CCO)	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CC[6]CH)(CCO)	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	C(NC[6a]C)(CH3)(O)	117.0520	0.000	1	117.0520	0.000	1	117.0520	0.000	1	117.0520	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:3:1:	4:3:1:	C-3:C-4:N-3:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(NHH)	C(CH3)(CNO)(NCN)(H)	C(C[5]C[5]N[5]H)(NCN)(O)	N(CC[5]O)(CCCH)(NHH)	C(CH3)(CNO)(NCN)(H)	C(C[5]C[5]N[5]H)(NCN)(O)	119.6570	0.000	1	119.6570	0.000	1	119.6570	0.000	1	119.6570	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6]-4:N-3:C-4:H-1:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(CC[6]CH)(CCH)	C(C[6]C[6]2H)(NC[6a]C)(CCHH)(H)	C(NC[6a]C)(CCC)(H)	N(C[6a]C[6a]2)(CC[6]CH)(CCH)	C(C[6]C[6]2H)(NC[6a]C)(CCHH)(H)	C(NC[6a]C)(CCC)(H)	122.9460	0.000	1	122.9460	0.000	1	122.9460	0.000	1	122.9460	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:3:4:1:	3:4:1:	N[5]-3:C-4:C-3:	C-4:N-3:C-4:H-1:	N-3:C-4:O-1:	N(N[5]C[5]2)(CCCH)(CCO)	C(CC[6a]CH)(NN[5]C)(CH3)(H)	C(NN[5]C)(CF3)(O)	N(N[5]C[5]2)(CCCH)(CCO)	C(CC[6a]CH)(NN[5]C)(CH3)(H)	C(NN[5]C)(CF3)(O)	120.0900	0.000	1	120.0900	0.000	1	120.0900	0.000	1	120.0900	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	2:3:3:	P-3:C-4:C-3:	C-4:C-4:N-3:H-1:	N-2:N-3:N-3:	N(PC[6a]2)(CCCH)(CNN)	C(CH3)2(NCP)(H)	C(NC[6a])(NCH)(NCP)	N(PC[6a]2)(CCCH)(CNN)	C(CH3)2(NCP)(H)	C(NC[6a])(NCH)(NCP)	120.0520	0.000	1	120.0520	0.000	1	120.0520	0.000	1	120.0520	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCCH)(CCH)	C(CH3)2(NCC)(H)	C(CC[6a]2)(NCC)(H)	N(CC[6a]O)(CCCH)(CCH)	C(CH3)2(NCC)(H)	C(CC[6a]2)(NCC)(H)	117.5610	0.000	1	117.5610	0.000	1	116.9303	0.346	3	118.5853	4.097	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]S)(CCCH)(CCH)	C(CH3)2(NCC)(H)	C(CC[6a]C)(NCC)(H)	N(CC[6a]S)(CCCH)(CCH)	C(CH3)2(NCC)(H)	C(CC[6a]C)(NCC)(H)	116.6150	0.308	2	116.6150	0.095	2	116.9303	0.346	3	118.5853	4.097	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CCH)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(CCH)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	117.9370	0.000	1	117.9370	0.000	1	118.3090	0.119	3	118.5853	4.097	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CNN)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(CNN)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	118.3700	0.000	1	118.3700	0.000	1	118.3090	0.119	3	118.5853	4.097	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CNO)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(CNO)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	118.6200	0.000	1	118.6200	0.000	1	118.3090	0.119	3	118.5853	4.097	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]S)(CCCH)(CCH)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(S)	N(CC[6a]S)(CCCH)(CCH)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(S)	121.9425	0.100	2	121.9425	0.010	2	121.9425	0.010	2	118.5853	4.097	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CNO)	C(CH3)2(NCC)(H)	C(NCC)(NCH)(O)	N(CC[6a]O)(CCCH)(CNO)	C(CH3)2(NCC)(H)	C(NCC)(NCH)(O)	117.6650	0.000	1	117.6650	0.000	1	117.6650	0.000	1	118.5853	4.097	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	3:3:2:	C-3:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:N-2:	N(CC[6a]O)(CCCH)(CNN)	C(CH3)2(NCC)(H)	C(NCC)(NCH)(NS)	N(CC[6a]O)(CCCH)(CNN)	C(CH3)2(NCC)(H)	C(NCC)(NCH)(NS)	115.8430	0.000	1	115.8430	0.000	1	115.8430	0.000	1	115.8430	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-4:N-3:	C-3:N-3:O-1:	N(CC[6a]O)(CC3)(CCO)	C(CH3)3(NCC)	C(CC[5a]C)(NCC)(O)	N(CC[6a]O)(CC3)(CCO)	C(CH3)3(NCC)	C(CC[5a]C)(NCC)(O)	119.2310	0.000	1	119.2310	0.000	1	119.2310	0.000	1	122.3372	15.201	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-4:N-3:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CC3)(CCO)	C(CH3)3(NCC)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	N(CC[5a]O)(CC3)(CCO)	C(CH3)3(NCC)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	119.1220	0.000	1	119.1220	0.000	1	117.9430	2.780	2	122.3372	15.201	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-4:N-3:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CC3)(CCO)	C(CH3)3(NCC)	C(C[5a]C[5a]2)(NCC)(O)	N(CC[5a]O)(CC3)(CCO)	C(CH3)3(NCC)	C(C[5a]C[5a]2)(NCC)(O)	116.7640	0.000	1	116.7640	0.000	1	117.9430	2.780	2	122.3372	15.201	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(CCO)	C(CH3)3(NCC)	C(C[6a]C[5a,6a]C[6a])(NCC)(O)	N(CC[6a]O)(CC3)(CCO)	C(CH3)3(NCC)	C(C[6a]C[5a,6a]C[6a])(NCC)(O)	117.3980	0.000	1	117.3980	0.000	1	117.3980	0.000	1	122.3372	15.201	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:N-3:	C-4:C-4:C-4:N-3:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CC3)(NCH)	C(CH3)3(NCN)	C(C[5a]C[5a]S[5a])(NCN)(O)	N(CC[5a]O)(CC3)(NCH)	C(CH3)3(NCN)	C(C[5a]C[5a]S[5a])(NCN)(O)	121.4750	0.000	1	121.4750	0.000	1	121.4750	0.000	1	122.3372	15.201	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:N-3:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(NCC)	C(CH3)3(NCN)	C(C[6a]C[6a]2)(NCN)(O)	N(CC[6a]O)(CC3)(NCC)	C(CH3)3(NCN)	C(C[6a]C[6a]2)(NCN)(O)	124.1930	0.000	1	124.1930	0.000	1	124.8653	7.715	7	122.3372	15.201	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:N-3:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(NCH)	C(CH3)3(NCN)	C(C[6a]C[6a]2)(NCN)(O)	N(CC[6a]O)(CC3)(NCH)	C(CH3)3(NCN)	C(C[6a]C[6a]2)(NCN)(O)	123.6530	0.748	2	123.6530	0.560	2	124.8653	7.715	7	122.3372	15.201	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:N-3:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(NCS)	C(CH3)3(NCN)	C(C[6a]C[6a]2)(NCN)(O)	N(CC[6a]O)(CC3)(NCS)	C(CH3)3(NCN)	C(C[6a]C[6a]2)(NCN)(O)	125.6395	3.649	4	125.6395	13.314	4	124.8653	7.715	7	122.3372	15.201	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	3:4:3:	B-3:C-4:C-3:	C-4:C-4:C-4:N-3:	C-3:C-4:N-3:	N(BC[6a]Rh)(CC3)(CCC)	C(CH3)3(NBC)	C(CRhH)(CH3)(NBC)	N(BC[6a]Rh)(CC3)(CCC)	C(CH3)3(NBC)	C(CRhH)(CH3)(NBC)	122.7180	0.000	1	122.7180	0.000	1	122.7180	0.000	1	122.7180	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	4:3:1:	C-3:C-4:C-3:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[5a]O)(CC3)(CCO)	C(CH3)3(NCC)	C(CH3)(NCC)(O)	N(CC[5a]O)(CC3)(CCO)	C(CH3)3(NCC)	C(CH3)(NCC)(O)	121.7660	0.028	2	121.7660	0.001	2	121.7660	0.001	2	121.7660	0.001	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:3:	4:4:4:3:	4:3:3:	B-3:C-4:C-3:	C-4:C-4:C-4:N-3:	C-4:C-3:N-3:	N(BC[6a]Rh)(CC3)(CCC)	C(CH3)3(NBC)	C(CCHH)(CRhC)(NBC)	N(BC[6a]Rh)(CC3)(CCC)	C(CH3)3(NBC)	C(CCHH)(CRhC)(NBC)	123.1390	0.000	1	123.1390	0.000	1	123.1390	0.000	1	123.1390	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	2:3:2:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Se-2:N-3:N-2:	N(CSeN)(CH3)2	C(NCC)(H)3	C(SeBr)(NCC)(NH)	N(CSeN)(CH3)2	C(NCC)(H)3	C(SeBr)(NCC)(NH)	122.7445	3.952	2	122.7445	15.618	2	122.1513	7.187	4	122.1513	7.187	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	2:3:2:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Se-2:N-3:N-2:	N(CSeN)(CH3)2	C(NCC)(H)3	C(SeSb)(NCC)(NN)	N(CSeN)(CH3)2	C(NCC)(H)3	C(SeSb)(NCC)(NN)	121.5580	2.130	2	121.5580	4.536	2	122.1513	7.187	4	122.1513	7.187	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:Cl-1:H-1:	N(CClH)(CH3)2	C(NCC)(H)3	C(NCC)(Cl)(H)	N(CClH)(CH3)2	C(NCC)(H)3	C(NCC)(Cl)(H)	122.9045	0.754	2	122.9045	0.569	2	122.9045	0.569	2	122.9045	0.569	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:2:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:Se-2:O-1:	N(CSeO)(CH3)2	C(NCC)(H)3	C(NCC)(SeC)(O)	N(CSeO)(CH3)2	C(NCC)(H)3	C(NCC)(SeC)(O)	121.7145	4.598	2	121.7145	21.145	2	121.7145	21.145	2	121.7145	21.145	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:2:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-2:N-3:	N(CC[6a]N)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NC[6a])(NCC)	N(CC[6a]N)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NC[6a])(NCC)	120.5673	2.923	4	120.5673	8.545	4	120.5673	8.545	4	120.5673	8.545	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:H-1:	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(C[5]C[5,6a]C[5])(NCC)(H)	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(C[5]C[5,6a]C[5])(NCC)(H)	122.6504	2.624	8	122.6504	6.887	8	122.3480	5.333	28	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:H-1:	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(C[5]C[5,6a]N[5])(NCC)(H)	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(C[5]C[5,6a]N[5])(NCC)(H)	122.2203	1.733	4	122.2203	3.003	4	122.3480	5.333	28	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:H-1:	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2)(NCC)(H)	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2)(NCC)(H)	122.3905	2.785	10	122.3905	7.757	10	122.3480	5.333	28	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:H-1:	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(C[5]C[5]N[5])(NCC)(H)	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(C[5]C[5]N[5])(NCC)(H)	121.9590	1.746	6	121.9590	3.049	6	122.3480	5.333	28	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(CCHH)(CH3)	C(NCC)(H)3	C(C[5]C[5]2)(NCC)(O)	N(CC[5]O)(CCHH)(CH3)	C(NCC)(H)3	C(C[5]C[5]2)(NCC)(O)	121.4470	4.318	2	121.4470	18.642	2	120.6677	9.736	6	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(CH3)2	C(NCC)(H)3	C(C[5]C[5]S[5])(NCC)(O)	N(CC[5]O)(CH3)2	C(NCC)(H)3	C(C[5]C[5]S[5])(NCC)(O)	121.9505	4.050	2	121.9505	16.399	2	120.6677	9.736	6	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(CHHS)(CH3)	C(NCC)(H)3	C(C[5]C[5]2)(NCC)(O)	N(CC[5]O)(CHHS)(CH3)	C(NCC)(H)3	C(C[5]C[5]2)(NCC)(O)	118.6055	0.791	2	118.6055	0.626	2	120.6677	9.736	6	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:H-1:	N(CC[5a]H)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a,6a]C[5a])(NCC)(H)	N(CC[5a]H)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a,6a]C[5a])(NCC)(H)	122.5005	3.565	2	122.5005	12.706	2	122.3417	6.445	12	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:H-1:	N(CC[5a]H)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a,6a]N[5a,6])(NCC)(H)	N(CC[5a]H)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a,6a]N[5a,6])(NCC)(H)	122.5095	2.883	6	122.5095	8.310	6	122.3417	6.445	12	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:H-1:	N(CC[5a]H)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a]S[5a])(NCC)(H)	N(CC[5a]H)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a]S[5a])(NCC)(H)	122.0105	2.308	4	122.0105	5.325	4	122.3417	6.445	12	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(CH3)	C(NCC)(H)3	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	N(CC[5a]O)(CCHH)(CH3)	C(NCC)(H)3	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	119.1533	0.807	3	119.1533	0.650	3	121.5524	10.698	21	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(CH3)	C(NCC)(H)3	C(C[5a]C[5a]N[5a])(NCC)(O)	N(CC[5a]O)(CCHH)(CH3)	C(NCC)(H)3	C(C[5a]C[5a]N[5a])(NCC)(O)	122.3810	3.868	2	122.3810	14.960	2	121.5524	10.698	21	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a]N[5a])(NCC)(O)	N(CC[5a]O)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a]N[5a])(NCC)(O)	121.8415	2.994	10	121.8415	8.966	10	121.5524	10.698	21	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a]O[5a])(NCC)(O)	N(CC[5a]O)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a]O[5a])(NCC)(O)	122.3395	5.710	2	122.3395	32.603	2	121.5524	10.698	21	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a]S[5a])(NCC)(O)	N(CC[5a]O)(CH3)2	C(NCC)(H)3	C(C[5a]C[5a]S[5a])(NCC)(O)	121.8212	4.597	4	121.8212	21.133	4	121.5524	10.698	21	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(CH3)2	C(NCC)(H)3	C(C[6]C[6]2)(NCC)(H)	N(CC[6]H)(CH3)2	C(NCC)(H)3	C(C[6]C[6]2)(NCC)(H)	122.4451	2.463	12	122.4451	6.068	12	122.4451	6.068	12	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CH3)2	C(NCC)(H)3	C(C[6]C[6]N[6])(NCC)(O)	N(CC[6]O)(CH3)2	C(NCC)(H)3	C(C[6]C[6]N[6])(NCC)(O)	121.5192	3.292	4	121.5192	10.837	4	121.5192	10.837	4	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(H)	N(CC[6a]H)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(H)	122.8300	4.264	2	122.8300	18.180	2	122.8300	18.180	2	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CC3)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	119.5460	0.430	2	119.5460	0.185	2	121.6040	8.499	94	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	116.1513	0.508	3	116.1513	0.258	3	121.6040	8.499	94	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	121.9111	2.663	9	121.9111	7.093	9	121.6040	8.499	94	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	121.1540	4.233	2	121.1540	17.916	2	121.6040	8.499	94	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a,6a]N[6a])(NCC)(O)	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a,6a]N[6a])(NCC)(O)	121.6835	4.216	2	121.6835	17.779	2	121.6040	8.499	94	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	121.8010	2.805	68	121.8010	7.866	68	121.6040	8.499	94	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]N[6a])(NCC)(O)	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]N[6a])(NCC)(O)	122.2356	3.058	8	122.2356	9.350	8	121.6040	8.499	94	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]S)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(S)	N(CC[6a]S)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(S)	122.8607	1.803	10	122.8607	3.249	10	122.8607	3.249	10	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:Se-1:	N(CSeN)(CH3)2	C(NCC)(H)3	C(NCC)(NCH)(Se)	N(CSeN)(CH3)2	C(NCC)(H)3	C(NCC)(NCH)(Se)	122.2565	1.559	2	122.2565	2.431	2	121.9633	0.912	6	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:Se-1:	N(CSeN)(CH3)2	C(NCC)(H)3	C(NCC)2(Se)	N(CSeN)(CH3)2	C(NCC)(H)3	C(NCC)2(Se)	121.6595	0.282	2	121.6595	0.080	2	121.9633	0.912	6	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:Se-1:	N(CSeN)(CH3)2	C(NCC)(H)3	C(NC[6]H)(NCC)(Se)	N(CSeN)(CH3)2	C(NCC)(H)3	C(NC[6]H)(NCC)(Se)	121.9740	1.301	2	121.9740	1.693	2	121.9633	0.912	6	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5]-3:N-3:S-1:	N(CN[5]S)(CH3)2	C(NCC)(H)3	C(N[5]C[5,6a]C[5])(NCC)(S)	N(CN[5]S)(CH3)2	C(NCC)(H)3	C(N[5]C[5,6a]C[5])(NCC)(S)	121.9570	4.278	2	121.9570	18.301	2	121.9570	18.301	2	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5a]-3:N-3:O-1:	N(CN[5a]O)(CH3)2	C(NCC)(H)3	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N(CN[5a]O)(CH3)2	C(NCC)(H)3	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	121.6825	3.385	6	121.6825	11.460	6	121.6825	11.460	6	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[6]-3:N-3:O-1:	N(CN[6]O)(CH3)2	C(NCC)(H)3	C(N[6]C[6,6a]2)(NCC)(O)	N(CN[6]O)(CH3)2	C(NCC)(H)3	C(N[6]C[6,6a]2)(NCC)(O)	119.4615	4.750	2	119.4615	22.559	2	120.7317	17.517	6	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[6]-3:N-3:O-1:	N(CN[6]O)(CH3)2	C(NCC)(H)3	C(N[6]C[6]2)(NCC)(O)	N(CN[6]O)(CH3)2	C(NCC)(H)3	C(N[6]C[6]2)(NCC)(O)	121.3667	4.479	4	121.3667	20.062	4	120.7317	17.517	6	121.8234	7.849	209	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:2:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CCCH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(NC)	N(CC[6a]N)(CCCH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(NC)	119.6740	4.001	2	119.6740	16.006	2	121.1185	9.869	4	121.4847	10.160	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:2:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(NN)	N(CC[6a]N)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(NN)	122.5630	2.292	2	122.5630	5.255	2	121.1185	9.869	4	121.4847	10.160	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:2:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(OLi)	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(OLi)	121.7170	4.284	2	121.7170	18.350	2	121.8510	13.480	4	121.4847	10.160	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:2:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(OMo)	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(OMo)	121.9850	4.692	2	121.9850	22.018	2	121.8510	13.480	4	121.4847	10.160	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:N-3:	N(CC[6]N)(CH3)2	C(NCC)(H)3	C(C[6]C[6]2)(NC[6a]H)(NCC)	N(CC[6]N)(CH3)2	C(NCC)(H)3	C(C[6]C[6]2)(NC[6a]H)(NCC)	122.6075	1.108	4	122.6075	1.229	4	122.6075	1.229	4	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(CCC)(NCC)	N(CC[6a]C)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(CCC)(NCC)	122.6390	0.389	2	122.6390	0.151	2	122.6698	1.230	12	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]C)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(CCH)(NCC)	122.6969	1.375	8	122.6969	1.892	8	122.6698	1.230	12	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(CClC)(NCC)	N(CC[6a]C)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(CClC)(NCC)	122.5920	0.339	2	122.5920	0.115	2	122.6698	1.230	12	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CCCH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)2	N(CC[6a]N)(CCCH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)2	121.3571	0.650	8	121.3571	0.422	8	121.8874	1.623	14	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(NHH)	N(CC[6a]N)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(NHH)	122.5943	1.606	6	122.5943	2.579	6	121.8874	1.623	14	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5]-3:N-3:N-3:	N(CN[5]N)(CH3)2	C(NCC)(H)3	C(N[5]C[5]N[5])(NNiH)(NCC)	N(CN[5]N)(CH3)2	C(NCC)(H)3	C(N[5]C[5]N[5])(NNiH)(NCC)	120.4788	4.074	4	120.4788	16.596	4	120.4788	16.596	4	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5]-3:N[6]-3:N-3:	N(CN[5]N[6])(CH3)2	C(NCC)(H)3	C(N[5]C[5,6a]N[5])(N[6]C[6]2)(NCC)	N(CN[5]N[6])(CH3)2	C(NCC)(H)3	C(N[5]C[5,6a]N[5])(N[6]C[6]2)(NCC)	122.5645	1.037	2	122.5645	1.076	2	122.5645	1.076	2	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[6,6]-3:N-3:N-3:	N(CN[6,6]N)(CH3)2	C(NCC)(H)3	C(N[6,6]Ga[5x6]Ga[6,6])(NCC)2	N(CN[6,6]N)(CH3)2	C(NCC)(H)3	C(N[6,6]Ga[5x6]Ga[6,6])(NCC)2	122.3622	2.336	12	122.3622	5.455	12	122.3622	5.455	12	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:N-3:	N(CC[6a]C[5])(SC[6a]OO)(CH3)	C(NCS)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCS)	N(CC[6a]C[5])(SC[6a]OO)(CH3)	C(NCS)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCS)	118.7010	0.000	1	118.7010	0.000	1	118.9475	0.122	2	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:N-3:	N(CC[6a]C[5])(SC[6a]OO)(CH3)	C(NCS)(H)3	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCS)	N(CC[6a]C[5])(SC[6a]OO)(CH3)	C(NCS)(H)3	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCS)	119.1940	0.000	1	119.1940	0.000	1	118.9475	0.122	2	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:C[6]-3:N-3:	N(CC[5a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	C(C[5a]C[5a]S[5a])(C[6]N[6]O[6])(NCS)	N(CC[5a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	C(C[5a]C[5a]S[5a])(C[6]N[6]O[6])(NCS)	118.3140	0.000	1	118.3140	0.000	1	118.3140	0.000	1	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:C[6a]-3:N-3:	N(CC[6a]C[6])(SCOO)(CH3)	C(NCS)(H)3	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	N(CC[6a]C[6])(SCOO)(CH3)	C(NCS)(H)3	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	118.6810	0.000	1	118.6810	0.000	1	119.1615	2.872	4	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:C[6a]-3:N-3:	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	119.3217	2.038	3	119.3217	4.154	3	119.1615	2.872	4	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	N[5]-3:C-3:N-3:	N(CN[5]C)(SCOO)(CH3)	C(NCS)(H)3	C(N[5]C[5]O[5])(CC[6a]H)(NCS)	N(CN[5]C)(SCOO)(CH3)	C(NCS)(H)3	C(N[5]C[5]O[5])(CC[6a]H)(NCS)	118.0570	0.000	1	118.0570	0.000	1	118.0570	0.000	1	121.6999	4.570	56	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:4:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:C-4:N-3:	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2)(CH3)(NCC)	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2)(CH3)(NCC)	122.8137	2.217	12	122.8137	4.915	12	122.8137	4.915	12	122.0817	7.193	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:4:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:B-4:N-3:	N(CC[6a]B)(CC3)(CH3)	C(NCC)(H)3	C(C[6a]C[6a,6a]2)(BF3)(NCC)	N(CC[6a]B)(CC3)(CH3)	C(NCC)(H)3	C(C[6a]C[6a,6a]2)(BF3)(NCC)	121.0120	0.000	1	121.0120	0.000	1	121.0120	0.000	1	122.0817	7.193	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:4:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-4:N-3:	N(CC[6a]N)(CCHH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NLi3)(NCC)	N(CC[6a]N)(CCHH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NLi3)(NCC)	119.5107	3.634	3	119.5107	13.209	3	119.5107	13.209	3	122.0817	7.193	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:6:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:P-6:N-3:	N(CC[6a]P)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(PF5)(NCC)	N(CC[6a]P)(CH3)2	C(NCC)(H)3	C(C[6a]C[6a]2)(PF5)(NCC)	124.7375	2.497	2	124.7375	6.234	2	124.7375	6.234	2	124.7375	6.234	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(CH3)	C(NCC)(H)3	C(C[3]C[6a]C[3]2)(NCC)(O)	N(CC[3]O)(CCCH)(CH3)	C(NCC)(H)3	C(C[3]C[6a]C[3]2)(NCC)(O)	117.8343	0.258	3	117.8343	0.066	3	119.4412	8.668	5	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CH3)2	C(NCC)(H)3	C(C[3]C[3,5,6]2F)(NCC)(O)	N(CC[3]O)(CH3)2	C(NCC)(H)3	C(C[3]C[3,5,6]2F)(NCC)(O)	121.8515	3.895	2	121.8515	15.175	2	119.4412	8.668	5	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5,6]-4:N-3:S-1:	N(CC[5,6]S)(CH3)2	C(NCC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(S)	N(CC[5,6]S)(CH3)2	C(NCC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(S)	123.2562	2.369	4	123.2562	5.610	4	123.2562	5.610	4	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(CH3)	C(NCC)(H)3	C(C[5]C[5]N[5]H)(NCC)(O)	N(CC[5]O)(CCCH)(CH3)	C(NCC)(H)3	C(C[5]C[5]N[5]H)(NCC)(O)	119.7970	5.448	2	119.7970	29.676	2	123.0708	14.851	13	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)2	C(NCC)(H)3	C(C[5]C[5,5]N[5]H)(NCC)(O)	N(CC[5]O)(CH3)2	C(NCC)(H)3	C(C[5]C[5,5]N[5]H)(NCC)(O)	122.1055	3.191	2	122.1055	10.184	2	123.0708	14.851	13	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Fe)(NCC)(O)	N(CC[5]O)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Fe)(NCC)(O)	121.5795	5.245	2	121.5795	27.506	2	123.0708	14.851	13	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)2	C(NCC)(H)3	C(C[5]C[5]N[5]H)(NCC)(O)	N(CC[5]O)(CH3)2	C(NCC)(H)3	C(C[5]C[5]N[5]H)(NCC)(O)	121.4560	4.987	2	121.4560	24.865	2	123.0708	14.851	13	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CSiHH)(CH3)	C(NCC)(H)3	C(C[5]C[5]N[5]H)(NCC)(O)	N(CC[5]O)(CSiHH)(CH3)	C(NCC)(H)3	C(C[5]C[5]N[5]H)(NCC)(O)	126.0088	1.570	5	126.0088	2.464	5	123.0708	14.851	13	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:S-1:	N(CC[5]S)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Fe)(NCC)(S)	N(CC[5]S)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Fe)(NCC)(S)	122.8231	2.697	8	122.8231	7.272	8	122.8231	7.272	8	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CH3)2	C(NCC)(H)3	C(C[6]C[6]2H)(NCC)(O)	N(CC[6]O)(CH3)2	C(NCC)(H)3	C(C[6]C[6]2H)(NCC)(O)	122.2587	4.449	6	122.2587	19.798	6	121.5375	16.338	8	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CHHN)(CH3)	C(NCC)(H)3	C(C[6]C[6]N[6]H)(NCC)(O)	N(CC[6]O)(CHHN)(CH3)	C(NCC)(H)3	C(C[6]C[6]N[6]H)(NCC)(O)	119.3740	1.701	2	119.3740	2.894	2	121.5375	16.338	8	122.2378	12.268	38	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:2:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5,6]-4:N-3:O-2:	N(CC[5,6]O)(CH3)2	C(NCC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(OPd)	N(CC[5,6]O)(CH3)2	C(NCC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(OPd)	121.2885	4.146	2	121.2885	17.187	2	121.2885	17.187	2	122.4795	4.747	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:2:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5,6]-4:N-3:S-2:	N(CC[5,6]S)(CH3)2	C(NCC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(SPd)	N(CC[5,6]S)(CH3)2	C(NCC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(SPd)	122.4820	0.696	2	122.4820	0.484	2	122.4820	0.484	2	122.4795	4.747	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:2:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:S-2:	N(CC[5]S)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Fe)(NCC)(SCu)	N(CC[5]S)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Fe)(NCC)(SCu)	123.0738	1.942	4	123.0738	3.770	4	123.0738	3.770	4	122.4795	4.747	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:C-3:N-3:	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Fe)(CCH)(NCC)	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Fe)(CCH)(NCC)	122.8305	1.211	2	122.8305	1.467	2	119.5695	14.690	4	119.5695	14.690	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:C-3:N-3:	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Zr)(CHH)(NCC)	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Zr)(CHH)(NCC)	116.3085	0.260	2	116.3085	0.067	2	119.5695	14.690	4	119.5695	14.690	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(CH3)	C(CCC)(NCC)(H)2	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	N(CC[5a]O)(CCHH)(CH3)	C(CCC)(NCC)(H)2	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	119.9540	0.082	2	119.9540	0.007	2	120.4873	0.397	4	121.1007	7.026	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(O)	N(CC[5a]O)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(O)	121.1730	0.000	1	121.1730	0.000	1	120.4873	0.397	4	121.1007	7.026	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(CH3)	C(CCP)(NCC)(H)2	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	N(CC[5a]O)(CCHH)(CH3)	C(CCP)(NCC)(H)2	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	120.8680	0.000	1	120.8680	0.000	1	120.4873	0.397	4	121.1007	7.026	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)2	C(CCH)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	N(CC[6]O)(CCHH)2	C(CCH)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	121.1860	2.357	2	121.1860	5.558	2	121.1860	5.558	2	121.1007	7.026	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CH3)	C(CNO)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CH3)	C(CNO)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	117.3070	0.000	1	117.3070	0.000	1	120.6714	10.637	8	121.1007	7.026	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)2	C(CCH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)2	C(CCH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	121.8657	2.833	6	121.8657	8.027	6	120.6714	10.637	8	121.1007	7.026	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)2	C(CHO)(NCC)(H)2	C(C[6a]C[5,6a]C[6a])(NCC)(O)	N(CC[6a]O)(CCHH)2	C(CHO)(NCC)(H)2	C(C[6a]C[5,6a]C[6a])(NCC)(O)	116.8700	0.000	1	116.8700	0.000	1	120.6714	10.637	8	121.1007	7.026	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	S-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CHHS)2	C(SFe2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CHHS)2	C(SFe2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	122.1525	3.273	4	122.1525	10.711	4	122.1525	10.711	4	121.1007	7.026	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	Se-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CSeHH)2	C(SeFe2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CSeHH)2	C(SeFe2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	121.8560	3.405	2	121.8560	11.597	2	121.8560	11.597	2	121.1007	7.026	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	4:3:1:	C-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6,6]-4:N-3:Se-1:	N(CC[6,6]Se)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6,6]C[3x6]2O)(NCC)(Se)	N(CC[6,6]Se)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6,6]C[3x6]2O)(NCC)(Se)	123.6100	2.158	2	123.6100	4.657	2	123.6100	4.657	2	121.3812	8.859	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:3:1:1:	4:3:1:	C-3:C-4:C-4:	N-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CHHN)(CH3)	C(NCC)(NCH)(H)2	C(C[6]C[6]N[6]H)(NCC)(O)	N(CC[6]O)(CHHN)(CH3)	C(NCC)(NCH)(H)2	C(C[6]C[6]N[6]H)(NCC)(O)	119.1525	1.432	2	119.1525	2.050	2	119.1525	2.050	2	121.3812	8.859	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:4:4:1:	3:3:3:	C-3:Ge-4:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(GeCo2N)(CCCH)	C(NGeC)(CH3)2(H)	C(C[6a]C[6a]2)(NCoC)(NGeC)	N(CC[6a]N)(GeCo2N)(CCCH)	C(NGeC)(CH3)2(H)	C(C[6a]C[6a]2)(NCoC)(NGeC)	125.0860	0.000	1	125.0860	0.000	1	121.8137	6.625	7	121.8137	6.625	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:4:4:1:	3:3:3:	C-3:Ge-4:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(GeMnCF)(CCCH)	C(NGeC)(CH3)2(H)	C(C[6a]C[6a]2)(NGeC)(NMnC)	N(CC[6a]N)(GeMnCF)(CCCH)	C(NGeC)(CH3)2(H)	C(C[6a]C[6a]2)(NGeC)(NMnC)	125.8000	0.000	1	125.8000	0.000	1	121.8137	6.625	7	121.8137	6.625	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:4:4:1:	3:3:3:	C-3:Ge-4:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(GeRu2C)(CCCH)	C(NGeC)(CH3)2(H)	C(C[6a]C[6a]2)(NGeC)(NRuC)	N(CC[6a]N)(GeRu2C)(CCCH)	C(NGeC)(CH3)2(H)	C(C[6a]C[6a]2)(NGeC)(NRuC)	118.9640	0.000	1	118.9640	0.000	1	121.8137	6.625	7	121.8137	6.625	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:4:4:1:	3:3:3:	C-3:Ge-4:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(GeRu2N)(CCCH)	C(NGeC)(CH3)2(H)	C(C[6a]C[6a]2)(NGeC)(NRuC)	N(CC[6a]N)(GeRu2N)(CCCH)	C(NGeC)(CH3)2(H)	C(C[6a]C[6a]2)(NGeC)(NRuC)	120.7115	0.239	4	120.7115	0.057	4	121.8137	6.625	7	121.8137	6.625	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	3:4:4:1:	5:3:2:	C-3:C-4:Si-4:	N-3:C-4:C-4:H-1:	C[3x3,4,3x5,14x6]-5:N-3:N-2:	N(CC[3x3,4,3x5,14x6]N)(CCCH)(SiC3)	C(NSiC)(CH3)2(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NSiC)(NC)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(SiC3)	C(NSiC)(CH3)2(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NSiC)(NC)	112.6990	0.000	1	112.6990	0.000	1	112.6990	0.000	1	112.6990	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[4]-3:N-3:O-1:	N(CC[4]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[4]C[4,6]C[4])(NCC)(O)	N(CC[4]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[4]C[4,6]C[4])(NCC)(O)	120.9675	5.008	2	120.9675	25.084	2	120.9675	25.084	2	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5,6]-3:N-3:O-1:	N(CC[5,6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[5,6]C[5,5,6]C[5,6])(NCC)(O)	N(CC[5,6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[5,6]C[5,5,6]C[5,6])(NCC)(O)	121.1460	3.786	8	121.1460	14.335	8	121.1460	14.335	8	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(CCHH)(CH3)	C(CHHS)(NCC)(H)2	C(C[5]C[5]2)(NCC)(O)	N(CC[5]O)(CCHH)(CH3)	C(CHHS)(NCC)(H)2	C(C[5]C[5]2)(NCC)(O)	121.2680	3.917	2	121.2680	15.346	2	121.2680	15.346	2	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(O)	N(CC[5a]O)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(O)	118.7180	0.000	1	118.7180	0.000	1	120.9143	13.174	9	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)2	C(CClHH)(NCC)(H)2	C(C[5a]C[5a]S[5a])(NCC)(O)	N(CC[5a]O)(CCHH)2	C(CClHH)(NCC)(H)2	C(C[5a]C[5a]S[5a])(NCC)(O)	121.0197	3.532	4	121.0197	12.477	4	120.9143	13.174	9	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[5a]C[5a,5a]C[5a])(NCC)(O)	N(CC[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[5a]C[5a,5a]C[5a])(NCC)(O)	120.9635	6.561	2	120.9635	43.050	2	120.9143	13.174	9	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[5a]C[5a]2)(NCC)(O)	N(CC[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[5a]C[5a]2)(NCC)(O)	121.7525	4.317	2	121.7525	18.636	2	120.9143	13.174	9	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)2	C(CCCH)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	N(CC[6]O)(CCHH)2	C(CCCH)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	120.9988	2.913	4	120.9988	8.485	4	121.2124	10.548	66	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	121.2040	0.095	2	121.2040	0.009	2	121.2124	10.548	66	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(O)	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(O)	121.7900	1.904	2	121.7900	3.623	2	121.2124	10.548	66	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	N(CC[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	121.2596	3.402	54	121.2596	11.576	54	121.2124	10.548	66	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)2	C(CHHS)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	N(CC[6]O)(CCHH)2	C(CHHS)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	120.5052	3.653	4	120.5052	13.342	4	121.2124	10.548	66	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CCHH)	C(CCCH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(CCHH)	C(CCCH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	118.2190	0.000	1	118.2190	0.000	1	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CCHH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(CCHH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	120.5540	0.000	1	120.5540	0.000	1	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	119.4020	0.201	2	119.4020	0.040	2	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CH3)	C(CC[5a]HH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CH3)	C(CC[5a]HH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	123.2775	0.146	2	123.2775	0.021	2	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CH3)	C(CC[6a]2C)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CH3)	C(CC[6a]2C)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	121.6610	0.000	1	121.6610	0.000	1	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	119.0070	0.000	1	119.0070	0.000	1	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	121.8815	3.669	2	121.8815	13.463	2	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)2	C(CCCH)(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(O)	N(CC[6a]O)(CCHH)2	C(CCCH)(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(O)	121.2590	3.194	4	121.2590	10.203	4	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	120.7680	3.507	10	120.7680	12.302	10	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	N(CC[6a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	121.6615	3.384	2	121.6615	11.448	2	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	121.3274	3.371	17	121.3274	11.363	17	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(O)	N(CC[6a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(O)	121.3779	3.349	38	121.3779	11.217	38	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)2	C(CHHO)(NCC)(H)2	C(C[6a]C[5,6a]C[6a])(NCC)(O)	N(CC[6a]O)(CCHH)2	C(CHHO)(NCC)(H)2	C(C[6a]C[5,6a]C[6a])(NCC)(O)	125.0560	0.000	1	125.0560	0.000	1	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)2	C(CN[6]HH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCHH)2	C(CN[6]HH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	117.9300	0.000	1	117.9300	0.000	1	121.2351	10.033	83	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:O-1:	N(CN[5]O)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5]S[5]2)(NCC)(O)	N(CN[5]O)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5]S[5]2)(NCC)(O)	121.7080	4.985	2	121.7080	24.851	2	121.7080	24.851	2	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N[5a]-3:N-3:O-1:	N(CN[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5a]C[5a]N[5a])(NCC)(O)	N(CN[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5a]C[5a]N[5a])(NCC)(O)	120.9025	7.636	2	120.9025	58.309	2	120.9025	58.309	2	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N[6]-3:N-3:O-1:	N(CN[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(N[6]C[6]2)(NCC)(O)	N(CN[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(N[6]C[6]2)(NCC)(O)	120.1527	4.719	4	120.1527	22.271	4	120.1527	22.271	4	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	S-4:N-3:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(CHHS)(CH3)	C(SO3)(NCC)(H)2	C(C[5]C[5]2)(NCC)(O)	N(CC[5]O)(CHHS)(CH3)	C(SO3)(NCC)(H)2	C(C[5]C[5]2)(NCC)(O)	124.0040	0.724	2	124.0040	0.524	2	124.0040	0.524	2	121.2125	10.764	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-3:C-3:N-3:	N(CC[5]C)(CCHH)2	C(CH3)(NCC)(H)2	C(C[5]C[5,6a]N[5])(CC[5]N)(NCC)	N(CC[5]C)(CCHH)2	C(CH3)(NCC)(H)2	C(C[5]C[5,6a]N[5])(CC[5]N)(NCC)	122.5030	1.093	2	122.5030	1.195	2	122.5030	1.195	2	121.3953	3.869	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(CCC)(NCC)	N(CC[6a]C)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(CCC)(NCC)	122.5090	0.204	2	122.5090	0.041	2	122.4363	0.120	4	121.3953	3.869	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]C)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(NCC)	122.3635	0.545	2	122.3635	0.297	2	122.4363	0.120	4	121.3953	3.869	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)2	N(CC[6a]N)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)2	121.7705	0.692	4	121.7705	0.479	4	121.7705	0.479	4	121.3953	3.869	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:N-3:	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5]C[5]2)(NCu2)(NCC)	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5]C[5]2)(NCu2)(NCC)	117.4555	1.080	2	117.4555	1.166	2	117.4555	1.166	2	121.3953	3.869	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:4:3:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-4:N-3:	N(CC[6a]N)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(C[6a]C[6a]2)(NLi3)(NCC)	N(CC[6a]N)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(C[6a]C[6a]2)(NLi3)(NCC)	115.2023	2.445	3	115.2023	5.979	3	115.2023	5.979	3	115.2023	5.979	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[3,5]-4:N-3:O-1:	N(CC[3,5]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(NCC)(O)	N(CC[3,5]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(NCC)(O)	121.8225	5.614	2	121.8225	31.514	2	121.8225	31.514	2	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[3,5]2C[6a])(NCC)(O)	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[3,5]2C[6a])(NCC)(O)	122.1880	3.827	4	122.1880	14.649	4	121.6051	11.527	20	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[3,5]O[3]H)(NCC)(O)	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[3,5]O[3]H)(NCC)(O)	120.8623	3.032	4	120.8623	9.192	4	121.6051	11.527	20	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[3,6]C[3]H)(NCC)(O)	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[3,6]C[3]H)(NCC)(O)	121.9965	3.794	2	121.9965	14.392	2	121.6051	11.527	20	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[3]2C)(NCC)(O)	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[3]2C)(NCC)(O)	121.9375	3.642	2	121.9375	13.266	2	121.6051	11.527	20	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[3]2H)(NCC)(O)	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[3]2H)(NCC)(O)	121.3115	5.404	2	121.3115	29.208	2	121.6051	11.527	20	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	121.5683	4.156	6	121.5683	17.271	6	121.6051	11.527	20	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[4,6]-4:N-3:O-1:	N(CC[4,6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	N(CC[4,6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	121.9762	4.095	4	121.9762	16.772	4	121.8404	17.655	8	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[4,6]-4:N-3:O-1:	N(CC[4,6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	N(CC[4,6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	121.7045	4.937	4	121.7045	24.374	4	121.8404	17.655	8	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[4]-4:N-3:O-1:	N(CC[4]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[4]C[4]2H)(NCC)(O)	N(CC[4]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[4]C[4]2H)(NCC)(O)	121.2275	3.962	2	121.2275	15.697	2	121.2275	15.697	2	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)2	C(CHHO)(NCC)(H)2	C(C[5]C[5]2Fe)(NCC)(O)	N(CC[5]O)(CCHH)2	C(CHHO)(NCC)(H)2	C(C[5]C[5]2Fe)(NCC)(O)	121.8135	6.130	2	121.8135	37.576	2	121.8135	37.576	2	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:S-1:	N(CC[5]S)(CCHH)2	C(CH3)(NCC)(H)2	C(C[5]C[5]2C)(NCC)(S)	N(CC[5]S)(CCHH)2	C(CH3)(NCC)(H)2	C(C[5]C[5]2C)(NCC)(S)	122.0015	6.119	2	122.0015	37.437	2	122.0015	37.437	2	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(C[6]C[6]O[6]H)(NCC)(O)	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(C[6]C[6]O[6]H)(NCC)(O)	121.7835	7.507	2	121.7835	56.360	2	121.9280	28.212	4	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6]C[6,6]C[6]H)(NCC)(O)	N(CC[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(C[6]C[6,6]C[6]H)(NCC)(O)	122.0725	5.310	2	122.0725	28.193	2	121.9280	28.212	4	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	Si-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CSiHH)(CH3)	C(SiCCF)(NCC)(H)2	C(C[5]C[5]N[5]H)(NCC)(O)	N(CC[5]O)(CSiHH)(CH3)	C(SiCCF)(NCC)(H)2	C(C[5]C[5]N[5]H)(NCC)(O)	115.9084	0.388	5	115.9084	0.151	5	117.2691	17.629	7	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	Si-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CSiHH)2	C(SiCCF)(NCC)(H)2	C(C[5]C[5]N[5]H)(NCC)(O)	N(CC[5]O)(CSiHH)2	C(SiCCF)(NCC)(H)2	C(C[5]C[5]N[5]H)(NCC)(O)	120.6710	8.531	2	120.6710	72.770	2	117.2691	17.629	7	121.0458	16.821	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CCHH)	C(CCHH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(CCHH)	C(CCHH)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	117.9010	0.000	1	117.9010	0.000	1	124.0703	28.548	3	124.0703	28.548	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	127.1550	0.072	2	127.1550	0.005	2	124.0703	28.548	3	124.0703	28.548	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(CH3)	C(CCHH)(COO)(NCC)(H)	C(C[5]C[5]N[5]H)(NCC)(O)	N(CC[5]O)(CCCH)(CH3)	C(CCHH)(COO)(NCC)(H)	C(C[5]C[5]N[5]H)(NCC)(O)	117.6730	0.000	1	117.6730	0.000	1	121.6375	31.435	2	121.6375	31.435	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:3:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	C(C[5]C[5]N[5]H)(NCC)(O)	N(CC[5]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	C(C[5]C[5]N[5]H)(NCC)(O)	125.6020	0.000	1	125.6020	0.000	1	121.6375	31.435	2	121.6375	31.435	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[5a]C[5a]O[5a])(NCC)(O)	N(CC[5a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[5a]C[5a]O[5a])(NCC)(O)	121.3125	2.249	2	121.3125	5.059	2	121.3125	5.059	2	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[5a]-3:N-3:S-1:	N(CC[5a]S)(CCCH)2	C(CH3)2(NCC)(H)	C(C[5a]C[5a]2)(NCC)(S)	N(CC[5a]S)(CCCH)2	C(CH3)2(NCC)(H)	C(C[5a]C[5a]2)(NCC)(S)	122.5545	0.812	2	122.5545	0.660	2	122.5545	0.660	2	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6,6]-3:N-3:O-1:	N(CC[6,6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6,6]C[3x6]C[6,6])(NCC)(O)	N(CC[6,6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6,6]C[3x6]C[6,6])(NCC)(O)	121.3580	2.321	2	121.3580	5.386	2	121.3580	5.386	2	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6]C[6]2)(NCC)(O)	N(CC[6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6]C[6]2)(NCC)(O)	121.2418	2.440	8	121.2418	5.953	8	121.2418	5.953	8	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CCHH)	C(CHHO)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(CCHH)	C(CHHO)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	121.2510	0.000	1	121.2510	0.000	1	121.4101	3.312	138	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	125.0810	0.000	1	125.0810	0.000	1	121.4101	3.312	138	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)2	C(CCHH)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)2	C(CCHH)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	121.5730	0.000	1	121.5730	0.000	1	121.4101	3.312	138	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)2	C(CCHH)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)2	C(CCHH)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	120.5410	0.000	1	120.5410	0.000	1	121.4101	3.312	138	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	121.3190	1.338	64	121.3190	1.791	64	121.4101	3.312	138	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	121.4533	2.174	70	121.4533	4.725	70	121.4101	3.312	138	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	N[6]-3:N-3:H-1:	N(CN[6]H)(CCCH)2	C(CH3)2(NCC)(H)	C(N[6]C[6]2)(NCC)(H)	N(CN[6]H)(CCCH)2	C(CH3)2(NCC)(H)	C(N[6]C[6]2)(NCC)(H)	121.2165	6.440	2	121.2165	41.469	2	121.2165	41.469	2	121.4118	3.601	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:2:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CCCH)(CH3)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(NC)	N(CC[6a]N)(CCCH)(CH3)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(NC)	121.3310	4.193	2	121.3310	17.582	2	121.3176	3.402	14	121.4535	2.135	40	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:2:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(NP)	N(CC[6a]N)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(NP)	121.8120	0.596	8	121.8120	0.355	8	121.3176	3.402	14	121.4535	2.135	40	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:2:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(NS)	N(CC[6a]N)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(NS)	121.9745	0.993	2	121.9745	0.987	2	121.3176	3.402	14	121.4535	2.135	40	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:2:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(NTi)	N(CC[6a]N)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(NTi)	118.6695	2.515	2	118.6695	6.326	2	121.3176	3.402	14	121.4535	2.135	40	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:2:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-2:	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a,6a]C[6a])(NCC)(OLi)	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a,6a]C[6a])(NCC)(OLi)	121.3667	1.087	4	121.3667	1.181	4	121.5267	1.546	26	121.4535	2.135	40	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:2:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-2:	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(OLi)	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(OLi)	121.5558	1.291	22	121.5558	1.666	22	121.5267	1.546	26	121.4535	2.135	40	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:3:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(CCCH)(CH3)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)2	N(CC[6a]N)(CCCH)(CH3)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)2	120.3675	0.760	8	120.3675	0.577	8	120.3675	0.577	8	120.3675	0.577	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	N(CC[3]O)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	121.4623	0.225	3	121.4623	0.050	3	121.4549	4.403	11	121.4480	3.940	49	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[3]C[3]2C)(NCC)(O)	N(CC[3]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[3]C[3]2C)(NCC)(O)	121.6025	3.120	2	121.6025	9.737	2	121.4549	4.403	11	121.4480	3.940	49	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	N(CC[3]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	121.4020	2.613	6	121.4020	6.827	6	121.4549	4.403	11	121.4480	3.940	49	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[3x4,3x6]-4:N-3:O-1:	N(CC[3x4,3x6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	N(CC[3x4,3x6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	121.3849	1.629	24	121.3849	2.652	24	121.3849	2.652	24	121.4480	3.940	49	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[5,5,6]-4:N-3:O-1:	N(CC[5,5,6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(O)	N(CC[5,5,6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(O)	122.1910	4.402	2	122.1910	19.382	2	122.1910	19.382	2	121.4480	3.940	49	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[5]C[5]2Fe)(NCC)(O)	N(CC[5]O)(CCCH)2	C(CH3)2(NCC)(H)	C(C[5]C[5]2Fe)(NCC)(O)	121.1399	2.517	10	121.1399	6.336	10	121.1399	6.336	10	121.4480	3.940	49	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[5]-4:N-3:S-1:	N(CC[5]S)(CCCH)2	C(CH3)2(NCC)(H)	C(C[5]C[5]2Fe)(NCC)(S)	N(CC[5]S)(CCCH)2	C(CH3)2(NCC)(H)	C(C[5]C[5]2Fe)(NCC)(S)	122.9640	0.969	2	122.9640	0.938	2	122.9640	0.938	2	121.4480	3.940	49	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	4:3:2:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6]-4:N-3:N-2:	N(CC[6]N)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6]C[6]2Ru)(NCC)(NP)	N(CC[6]N)(CCCH)2	C(CH3)2(NCC)(H)	C(C[6]C[6]2Ru)(NCC)(NP)	121.8062	0.509	6	121.8062	0.260	6	121.8062	0.260	6	121.8062	0.260	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:4:3:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(CH3)	C(CH3)3(NCC)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CC3)(CH3)	C(CH3)3(NCC)	C(C[6a]C[6a]2)(NCC)(O)	120.4720	0.103	2	120.4720	0.011	2	120.4720	0.011	2	120.4720	0.011	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	3:4:4:	4:4:4:3:	3:4:3:	C-3:C-4:C-4:	C-4:C-4:C-4:N-3:	C[6a]-3:B-4:N-3:	N(CC[6a]B)(CC3)(CH3)	C(CH3)3(NCC)	C(C[6a]C[6a,6a]2)(BF3)(NCC)	N(CC[6a]B)(CC3)(CH3)	C(CH3)3(NCC)	C(C[6a]C[6a,6a]2)(BF3)(NCC)	124.6170	0.000	1	124.6170	0.000	1	124.6170	0.000	1	124.6170	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	2:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-2:N-3:S-1:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NC[6])(NCH)(S)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NC[6])(NCH)(S)	124.8290	0.000	1	124.8290	0.000	1	124.8290	0.000	1	122.2144	1.667	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	2:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	O-2:N-3:O-1:	N(CH3)(COO)(H)	C(NCH)(H)3	C(OC[6a])(NCH)(O)	N(CH3)(COO)(H)	C(NCH)(H)3	C(OC[6a])(NCH)(O)	121.8409	0.802	7	121.8409	0.643	7	121.8409	0.643	7	122.2144	1.667	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	2:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	S-2:N-3:N-3:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SC[5])(NCH)2	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SC[5])(NCH)2	124.1650	1.230	2	124.1650	1.514	2	124.0007	0.838	3	124.0007	0.838	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	2:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	S-2:N-3:N-3:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SIn[5,5])(NCH)(NHN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SIn[5,5])(NCH)(NHN)	123.6720	0.000	1	123.6720	0.000	1	124.0007	0.838	3	124.0007	0.838	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:F-1:F-1:F-1:	N-3:H-1:O-1:	N(CF3)(CHO)(H)	C(NCH)(F)3	C(NCH)(H)(O)	N(CF3)(CHO)(H)	C(NCH)(F)3	C(NCH)(H)(O)	122.6590	0.000	1	122.6590	0.000	1	122.6590	0.000	1	122.8752	1.528	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:H-1:O-1:	N(CH3)(CHO)(H)	C(NCH)(H)3	C(NCH)(H)(O)	N(CH3)(CHO)(H)	C(NCH)(H)3	C(NCH)(H)(O)	122.8979	1.424	7	122.8979	2.028	7	122.8979	2.028	7	122.8752	1.528	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(CH3)(COO)(H)	C(NCH)(H)3	C(NCH)(O)2	N(CH3)(COO)(H)	C(NCH)(H)3	C(NCH)(O)2	122.9330	0.000	1	122.9330	0.000	1	122.9330	0.000	1	122.8752	1.528	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:C-2:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(NCH)(CC)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(NCH)(CC)(O)	121.6530	0.000	1	121.6530	0.000	1	121.6530	0.000	1	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-2:S-1:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NN)(S)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NN)(S)	125.4040	0.000	1	125.4040	0.000	1	124.9135	0.481	2	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-2:S-1:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NP)(S)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NP)(S)	124.4230	0.000	1	124.4230	0.000	1	124.9135	0.481	2	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)(CHO)(H)	C(NCH)(H)3	C(NCH)(OCo)(H)	N(CH3)(CHO)(H)	C(NCH)(H)3	C(NCH)(OCo)(H)	122.6033	0.876	12	122.6033	0.767	12	122.6910	0.976	20	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)(CHO)(H)	C(NCH)(H)3	C(NCH)(ONi)(H)	N(CH3)(CHO)(H)	C(NCH)(H)3	C(NCH)(ONi)(H)	122.8683	1.399	6	122.8683	1.958	6	122.6910	0.976	20	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)(CHO)(H)	C(NCH)(H)3	C(NCH)(OZn)(H)	N(CH3)(CHO)(H)	C(NCH)(H)3	C(NCH)(OZn)(H)	122.6850	0.194	2	122.6850	0.038	2	122.6910	0.976	20	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CH3)(COO)(H)	C(NCH)(H)3	C(NCH)(OC)(O)	N(CH3)(COO)(H)	C(NCH)(H)3	C(NCH)(OC)(O)	121.9510	0.000	1	121.9510	0.000	1	121.0420	0.415	4	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CH3)(COO)(H)	C(NCH)(H)3	C(NCH)(ON)(O)	N(CH3)(COO)(H)	C(NCH)(H)3	C(NCH)(ON)(O)	120.7390	0.267	3	120.7390	0.071	3	121.0420	0.415	4	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:O-1:	N(CH3)(COS)(H)	C(NCH)(H)3	C(NCH)(SS)(O)	N(CH3)(COS)(H)	C(NCH)(H)3	C(NCH)(SS)(O)	121.0290	0.966	2	121.0290	0.933	2	121.0290	0.933	2	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:S-1:	N(CH3)(CSS)(H)	C(NCH)(H)3	C(NCH)(SC)(S)	N(CH3)(CSS)(H)	C(NCH)(H)3	C(NCH)(SC)(S)	123.9280	0.000	1	123.9280	0.000	1	123.9325	0.000	2	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:S-1:	N(CH3)(CSS)(H)	C(NCH)(H)3	C(NCH)(SS)(S)	N(CH3)(CSS)(H)	C(NCH)(H)3	C(NCH)(SS)(S)	123.9370	0.000	1	123.9370	0.000	1	123.9325	0.000	2	122.5610	1.704	31	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SCd)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SCd)(NN)	122.8300	0.000	1	122.8300	0.000	1	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SCo)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SCo)(NN)	123.4518	0.902	4	123.4518	0.814	4	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SCu)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SCu)(NN)	122.2252	0.721	12	122.2252	0.520	12	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SCu)(NP)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SCu)(NP)	123.1495	0.412	2	123.1495	0.170	2	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SFe)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SFe)(NN)	124.7730	0.077	3	124.7730	0.006	3	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SMn)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SMn)(NN)	125.7820	0.000	1	125.7820	0.000	1	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SNi)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SNi)(NN)	122.2808	1.027	12	122.2808	1.055	12	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SNi)(NP)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SNi)(NP)	122.0300	0.000	1	122.0300	0.000	1	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SPd)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SPd)(NN)	122.8308	1.474	9	122.8308	2.172	9	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SRe)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SRe)(NN)	122.7790	0.296	2	122.7790	0.087	2	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SRu)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SRu)(NN)	121.4895	0.596	2	121.4895	0.355	2	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SSn)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SSn)(NN)	121.5725	0.507	2	121.5725	0.257	2	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SZn)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(SZn)(NN)	123.9737	1.487	6	123.9737	2.212	6	122.8095	1.680	57	122.8095	1.680	57	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CCH)(H)	C(NCH)(H)3	C(CCC)(NCH)(H)	N(CH3)(CCH)(H)	C(NCH)(H)3	C(CCC)(NCH)(H)	124.4690	0.907	2	124.4690	0.822	2	124.4690	0.822	2	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCC)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCC)(NCH)(O)	122.4372	1.559	5	122.4372	2.432	5	122.2149	1.057	13	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCS)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCS)(NCH)(O)	121.5380	0.000	1	121.5380	0.000	1	122.2149	1.057	13	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[5]C)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[5]C)(NCH)(O)	121.6000	0.000	1	121.6000	0.000	1	122.2149	1.057	13	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[5a]O)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[5a]O)(NCH)(O)	121.9730	0.000	1	121.9730	0.000	1	122.2149	1.057	13	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[6a]N)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[6a]N)(NCH)(O)	122.2994	0.668	5	122.2994	0.446	5	122.2149	1.057	13	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:S-1:	N(CH3)(CCS)(H)	C(NCH)(H)3	C(CCC)(NCH)(S)	N(CH3)(CCS)(H)	C(NCH)(H)3	C(CCC)(NCH)(S)	124.7170	0.000	1	124.7170	0.000	1	124.7170	0.000	1	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCC)(NCH)(O)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCC)(NCH)(O)	119.8350	0.000	1	119.8350	0.000	1	122.3932	4.296	47	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCH)(NCP)(O)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCH)(NCP)(O)	120.6910	0.000	1	120.6910	0.000	1	122.3932	4.296	47	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCH)(NHH)(O)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCH)(NHH)(O)	124.4304	1.317	17	124.4304	1.734	17	122.3932	4.296	47	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCH)(NHO)(O)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCH)(NHO)(O)	122.0990	0.000	1	122.0990	0.000	1	122.3932	4.296	47	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCH)2(O)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCH)2(O)	121.3067	1.765	18	121.3067	3.116	18	122.3932	4.296	47	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NC[5]C)(NCH)(O)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NC[5]C)(NCH)(O)	121.3110	0.000	1	121.3110	0.000	1	122.3932	4.296	47	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NC[5]H)(NCH)(O)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NC[5]H)(NCH)(O)	120.4840	0.000	1	120.4840	0.000	1	122.3932	4.296	47	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NC[6]H)(NCH)(O)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NC[6]H)(NCH)(O)	122.2470	0.000	1	122.2470	0.000	1	122.3932	4.296	47	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NC[6a]H)(NCH)(O)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NC[6a]H)(NCH)(O)	121.1627	0.576	6	121.1627	0.332	6	122.3932	4.296	47	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCC)(NCH)(S)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCC)(NCH)(S)	123.6240	0.361	3	123.6240	0.131	3	124.0934	0.786	91	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHH)(S)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHH)(S)	125.1807	0.603	7	125.1807	0.364	7	124.0934	0.786	91	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(S)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(S)	123.8732	0.583	62	123.8732	0.340	62	124.0934	0.786	91	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(S)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(S)	124.8669	1.529	12	124.8669	2.337	12	124.0934	0.786	91	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NC[6]H)(NCH)(S)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NC[6]H)(NCH)(S)	124.0640	0.000	1	124.0640	0.000	1	124.0934	0.786	91	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NC[6a]H)(NCH)(S)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NC[6a]H)(NCH)(S)	123.7928	0.665	6	123.7928	0.443	6	124.0934	0.786	91	123.4249	2.585	154	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:O-2:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCC)(NCH)(OH)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCC)(NCH)(OH)	123.9176	0.536	5	123.9176	0.287	5	123.9176	0.287	5	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:S-2:	N(CH3)(CCS)(H)	C(NCH)(H)3	C(CCS)(NCH)(SC)	N(CH3)(CCS)(H)	C(NCH)(H)3	C(CCS)(NCH)(SC)	126.3260	0.000	1	126.3260	0.000	1	125.7880	0.579	2	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:S-2:	N(CH3)(CCS)(H)	C(NCH)(H)3	C(CHN)(NCH)(SC)	N(CH3)(CCS)(H)	C(NCH)(H)3	C(CHN)(NCH)(SC)	125.2500	0.000	1	125.2500	0.000	1	125.7880	0.579	2	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)(CNN)(H)	C(NCH)(H)3	C(NCH)2(NC)	N(CH3)(CNN)(H)	C(NCH)(H)3	C(NCH)2(NC)	121.9250	0.215	2	121.9250	0.046	2	121.9250	0.046	2	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-2:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCH)2(OW)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCH)2(OW)	126.7610	2.213	2	126.7610	4.898	2	126.7610	4.898	2	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCC)(NCH)(SPt)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCC)(NCH)(SPt)	125.8188	0.674	6	125.8188	0.455	6	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHH)(SCu)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHH)(SCu)	124.5820	0.000	1	124.5820	0.000	1	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHH)(SPt)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHH)(SPt)	124.0615	0.638	6	124.0615	0.407	6	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHH)(SS)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHH)(SS)	124.0630	0.000	1	124.0630	0.000	1	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SCd)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SCd)	125.2470	0.000	1	125.2470	0.000	1	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SCu)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SCu)	125.1808	1.485	5	125.1808	2.205	5	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SFe)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SFe)	123.4020	0.000	1	123.4020	0.000	1	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SIr)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SIr)	124.4180	0.000	1	124.4180	0.000	1	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SNi)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SNi)	124.1832	0.540	6	124.1832	0.291	6	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SPd)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SPd)	124.2860	0.000	1	124.2860	0.000	1	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SRe)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SRe)	123.5290	0.000	1	123.5290	0.000	1	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SRu)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SRu)	123.4885	0.363	2	123.4885	0.132	2	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SZn)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)(NHN)(SZn)	123.8385	0.285	2	123.8385	0.081	2	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SAg)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SAg)	124.1140	0.061	2	124.1140	0.004	2	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SCo)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SCo)	124.9405	0.618	4	124.9405	0.382	4	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SCu)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SCu)	124.9295	0.458	4	124.9295	0.210	4	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SHg)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SHg)	125.2165	0.627	2	125.2165	0.393	2	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SI)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SI)	124.8015	1.930	2	124.8015	3.724	2	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SNi)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SNi)	124.1750	0.714	2	124.1750	0.510	2	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SPt)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SPt)	123.9862	0.830	8	123.9862	0.689	8	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SZn)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(NCH)2(SZn)	124.1582	0.506	13	124.1582	0.256	13	124.4578	0.803	71	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	S-3:N-3:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SPd2)(NCH)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SPd2)(NCH)(NN)	122.1445	0.955	2	122.1445	0.913	2	121.9660	0.821	4	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	S-3:N-3:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SRe2)(NCH)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SRe2)(NCH)(NN)	120.9440	0.000	1	120.9440	0.000	1	121.9660	0.821	4	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	S-3:N-3:N-2:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SZn2)(NCH)(NN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SZn2)(NCH)(NN)	122.6310	0.000	1	122.6310	0.000	1	121.9660	0.821	4	124.3361	1.381	86	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:C-3:N-3:	N(CH3)(CCC)(H)	C(NCH)(H)3	C(CCH)(CCO)(NCH)	N(CH3)(CCC)(H)	C(NCH)(H)3	C(CCH)(CCO)(NCH)	125.3400	0.315	3	125.3400	0.099	3	125.3400	0.099	3	124.6102	1.356	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)(CCN)(H)	C(NCH)(H)3	C(CCN)(NCH)2	N(CH3)(CCN)(H)	C(NCH)(H)3	C(CCN)(NCH)2	123.9040	0.072	2	123.9040	0.005	2	124.6372	2.467	4	124.6102	1.356	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)(CCN)(H)	C(NCH)(H)3	C(CHN)(NCC)(NCH)	N(CH3)(CCN)(H)	C(NCH)(H)3	C(CHN)(NCC)(NCH)	126.9900	0.000	1	126.9900	0.000	1	124.6372	2.467	4	124.6102	1.356	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)(CCN)(H)	C(NCH)(H)3	C(CHN)(NCH)2	N(CH3)(CCN)(H)	C(NCH)(H)3	C(CHN)(NCH)2	123.7510	0.000	1	123.7510	0.000	1	124.6372	2.467	4	124.6102	1.356	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)(CNN)(H)	C(NCH)(H)3	C(NCH)(NHH)2	N(CH3)(CNN)(H)	C(NCH)(H)3	C(NCH)(NHH)2	124.8374	0.795	5	124.8374	0.633	5	124.5155	1.509	10	124.6102	1.356	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)(CNN)(H)	C(NCH)(H)3	C(NCH)3	N(CH3)(CNN)(H)	C(NCH)(H)3	C(NCH)3	126.9010	0.000	1	126.9010	0.000	1	124.5155	1.509	10	124.6102	1.356	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)(CNN)(H)	C(NCH)(H)3	C(NCuH)(NCH)2	N(CH3)(CNN)(H)	C(NCH)(H)3	C(NCuH)(NCH)2	123.5168	0.532	4	123.5168	0.283	4	124.5155	1.509	10	124.6102	1.356	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	S-3:N-3:N-3:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SAg2)(NCH)(NHN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SAg2)(NCH)(NHN)	124.4960	0.000	1	124.4960	0.000	1	123.9350	0.629	2	124.6102	1.356	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	S-3:N-3:N-3:	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SRu2)(NCH)(NHN)	N(CH3)(CNS)(H)	C(NCH)(H)3	C(SRu2)(NCH)(NHN)	123.3740	0.000	1	123.3740	0.000	1	123.9350	0.629	2	124.6102	1.356	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:C-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(C)	C(NCC)(H)3	C(CH3)(NCC)(O)	N(CH3)(CCO)(C)	C(NCC)(H)3	C(CH3)(NCC)(O)	127.7290	0.000	1	127.7290	0.000	1	127.7290	0.000	1	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC3)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC3)(NCH)(O)	121.7200	0.379	2	121.7200	0.144	2	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCCH)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCCH)(NCH)(O)	121.9114	0.763	10	121.9114	0.582	10	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCCN)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCCN)(NCH)(O)	122.1377	0.853	11	122.1377	0.728	11	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCHH)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCHH)(NCH)(O)	122.3644	0.785	22	122.3644	0.616	22	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCHN)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCHN)(NCH)(O)	121.8342	1.080	22	121.8342	1.167	22	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCHO)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCHO)(NCH)(O)	122.4518	0.728	12	122.4518	0.530	12	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[5]FH)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[5]FH)(NCH)(O)	122.0708	0.275	4	122.0708	0.076	4	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[5]HH)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[5]HH)(NCH)(O)	122.1560	0.840	5	122.1560	0.706	5	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[5a]HO)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[5a]HO)(NCH)(O)	122.7490	0.000	1	122.7490	0.000	1	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[6a]3)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[6a]3)(NCH)(O)	121.1830	0.000	1	121.1830	0.000	1	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[6a]CC)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[6a]CC)(NCH)(O)	122.2330	0.000	1	122.2330	0.000	1	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[6a]HH)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[6a]HH)(NCH)(O)	122.1308	0.325	4	122.1308	0.105	4	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[6a]N[4]H)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CC[6a]N[4]H)(NCH)(O)	122.8910	0.000	1	122.8910	0.000	1	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CClHH)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CClHH)(NCH)(O)	121.1905	0.196	2	121.1905	0.038	2	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CFeCH)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CFeCH)(NCH)(O)	123.6290	0.000	1	123.6290	0.000	1	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CH3)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CH3)(NCH)(O)	119.0490	2.819	2	119.0490	7.944	2	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CHHN)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CHHN)(NCH)(O)	122.2320	0.759	2	122.2320	0.577	2	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CHHO)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CHHO)(NCH)(O)	122.5470	0.598	2	122.5470	0.358	2	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CN[4]CC)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CN[4]CC)(NCH)(O)	122.4720	0.000	1	122.4720	0.000	1	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CN[5]CH)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CN[5]CH)(NCH)(O)	121.7950	0.921	2	121.7950	0.848	2	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CN[6]CH)(NCH)(O)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CN[6]CH)(NCH)(O)	121.8040	1.000	2	121.8040	1.000	2	122.0712	0.924	110	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:S-1:	N(CH3)(CCS)(H)	C(NCH)(H)3	C(CCCH)(NCH)(S)	N(CH3)(CCS)(H)	C(NCH)(H)3	C(CCCH)(NCH)(S)	123.2498	0.686	5	123.2498	0.471	5	123.2498	0.471	5	122.1708	1.221	116	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:N-2:	N(CH3)(CCN)(H)	C(NCH)(H)3	C(CClNN)(NCH)(NCl)	N(CH3)(CCN)(H)	C(NCH)(H)3	C(CClNN)(NCH)(NCl)	129.7210	0.000	1	129.7210	0.000	1	129.7210	0.000	1	123.0676	14.578	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCHN)(NCH)(OCo)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCHN)(NCH)(OCo)	121.1080	0.000	1	121.1080	0.000	1	121.4043	0.993	4	123.0676	14.578	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCHN)(NCH)(ONi)	N(CH3)(CCO)(H)	C(NCH)(H)3	C(CCHN)(NCH)(ONi)	121.5030	1.196	3	121.5030	1.431	3	121.4043	0.993	4	123.0676	14.578	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:C-3:N-3:	N(CH3)(CCC)(H)	C(NCH)(H)3	C(CH3)(CCH)(NCH)	N(CH3)(CCC)(H)	C(NCH)(H)3	C(CH3)(CCH)(NCH)	126.6050	0.267	2	126.6050	0.071	2	126.6050	0.071	2	126.6050	0.071	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:4:3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	C-4:C-4:N-3:	N(CH3)(CCC)(H)	C(NCH)(H)3	C(CCSW)(CH3)(NCH)	N(CH3)(CCC)(H)	C(NCH)(H)3	C(CCSW)(CH3)(NCH)	125.4570	0.000	1	125.4570	0.000	1	125.4570	0.000	1	120.5995	47.191	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	4:4:3:	C-4:C-3:O-1:	N-3:H-1:H-1:H-1:	C-4:C-4:N-3:	N(CH3)(CCC)(O)	C(NCO)(H)3	C(CH3)2(NCO)	N(CH3)(CCC)(O)	C(NCO)(H)3	C(CH3)2(NCO)	115.7420	0.000	1	115.7420	0.000	1	115.7420	0.000	1	120.5995	47.191	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:C-2:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(NCH)(CC)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(NCH)(CC)(H)2	C(NCH)(OC)(O)	122.2937	0.507	4	122.2937	0.257	4	121.8490	1.182	5	120.7625	8.028	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:C-2:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(NCH)(CN)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(NCH)(CN)(H)2	C(NCH)(OC)(O)	120.0700	0.000	1	120.0700	0.000	1	121.8490	1.182	5	120.7625	8.028	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:1:1:	3:2:1:	C-4:C-3:O-1:	N-3:S-2:H-1:H-1:	N-3:S-2:H-1:	N(CHHS)(CHS)(O)	C(NCO)(SC)(H)2	C(NCO)(SC)(H)	N(CHHS)(CHS)(O)	C(NCO)(SC)(H)2	C(NCO)(SC)(H)	115.3300	0.000	1	115.3300	0.000	1	115.3300	0.000	1	120.7625	8.028	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	C(CC3)(NCH)(O)	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	C(CC3)(NCH)(O)	121.9070	0.665	6	121.9070	0.442	6	121.6454	0.564	10	121.5015	0.735	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	C(CCHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	C(CCHN)(NCH)(O)	121.4320	0.000	1	121.4320	0.000	1	121.6454	0.564	10	121.5015	0.735	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	C(CC[6a]HO)(NCH)(O)	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	C(CC[6a]HO)(NCH)(O)	121.8170	0.000	1	121.8170	0.000	1	121.6454	0.564	10	121.5015	0.735	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	C(CHHN)(NCH)(O)	120.8815	1.101	2	120.8815	1.212	2	121.6454	0.564	10	121.5015	0.735	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:O-2:H-1:H-1:	C-4:N-3:O-1:	N(CHHO)(CCO)(H)	C(NCH)(OH)(H)2	C(CCHH)(NCH)(O)	N(CHHO)(CCO)(H)	C(NCH)(OH)(H)2	C(CCHH)(NCH)(O)	120.0630	0.000	1	120.0630	0.000	1	120.0630	0.000	1	121.5015	0.735	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:1:1:	4:3:2:	C-4:C-3:H-1:	N-3:C-2:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	C(CHHN)(NCH)(OCd)	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	C(CHHN)(NCH)(OCd)	120.1635	0.377	2	120.1635	0.142	2	120.1635	0.142	2	120.1635	0.142	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:S-2:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.9780	0.000	1	120.9780	0.000	1	120.9780	0.000	1	120.9780	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:2:4:3:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:S-2:C-4:N-3:	N-3:O-2:O-1:	N(CC[6a]CS)(COO)(H)	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	C(NCH)(OC)(O)	N(CC[6a]CS)(COO)(H)	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	C(NCH)(OC)(O)	126.3220	0.000	1	126.3220	0.000	1	126.3220	0.000	1	126.3220	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	2:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	S-2:N-3:S-1:	N(CC[6a]HH)(CSS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(SC[5])(NCH)(S)	N(CC[6a]HH)(CSS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(SC[5])(NCH)(S)	122.9050	0.000	1	122.9050	0.000	1	122.9050	0.000	1	122.9050	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	2:4:3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-2:C-4:N-3:	N(CC[5a]HH)(CCN)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(NC[6a])(CC3)(NCH)	N(CC[5a]HH)(CCN)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(NC[6a])(CC3)(NCH)	128.1620	0.000	1	128.1620	0.000	1	128.1620	0.000	1	128.1620	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CCHH)(CHO)(H)	C(COO)(NCH)(H)2	C(NCH)(H)(O)	N(CCHH)(CHO)(H)	C(COO)(NCH)(H)2	C(NCH)(H)(O)	120.8030	0.000	1	120.8030	0.000	1	120.8030	0.000	1	122.7703	2.020	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CC[6a]HH)(CHO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(H)(O)	N(CC[6a]HH)(CHO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(H)(O)	122.7878	1.369	5	122.7878	1.874	5	122.7878	1.874	5	122.7703	2.020	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:S-1:	N(CC[6a]HH)(CHS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(H)(S)	N(CC[6a]HH)(CHS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(H)(S)	124.4200	0.000	1	124.4200	0.000	1	124.4200	0.000	1	122.7703	2.020	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(O)2	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(O)2	123.0000	0.000	1	123.0000	0.000	1	123.0000	0.000	1	122.7703	2.020	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CCF)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CCF)(NCH)(H)2	C(NCH)(OC)(O)	121.2350	0.000	1	121.2350	0.000	1	120.4165	2.983	57	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CCH)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CCH)(NCH)(H)2	C(NCH)(OC)(O)	121.7913	0.812	4	121.7913	0.660	4	120.4165	2.983	57	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CC[5a]O)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CC[5a]O)(NCH)(H)2	C(NCH)(OC)(O)	123.1690	0.000	1	123.1690	0.000	1	120.4165	2.983	57	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(NCH)(OC)(O)	120.1602	1.735	45	120.1602	3.009	45	120.4165	2.983	57	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CN[5]O)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CN[5]O)(NCH)(H)2	C(NCH)(OC)(O)	120.9683	2.075	3	120.9683	4.305	3	120.4165	2.983	57	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CN[6]O)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CN[6]O)(NCH)(H)2	C(NCH)(OC)(O)	121.6480	0.000	1	121.6480	0.000	1	120.4165	2.983	57	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(COO)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(COO)(NCH)(H)2	C(NCH)(OC)(O)	120.2045	1.660	2	120.2045	2.754	2	120.4165	2.983	57	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2)(NCH)(H)2	C(NCH)(OC)(O)	122.7430	0.779	2	122.7430	0.607	2	122.7430	0.607	2	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(NCH)(OC)(O)	N(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(NCH)(OC)(O)	121.8825	0.315	2	121.8825	0.099	2	121.1797	0.692	4	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5a]HH)(COO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[5a]HH)(COO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(NCH)(OC)(O)	120.4770	0.031	2	120.4770	0.001	2	121.1797	0.692	4	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:N-2:S-1:	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NCH)(NC)(S)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NCH)(NC)(S)	124.0360	0.000	1	124.0360	0.000	1	124.0360	0.000	1	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NCH)(OC)(O)	122.0310	0.000	1	122.0310	0.000	1	122.0310	0.000	1	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:C-2:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(CC)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(CC)(O)	121.6610	0.000	1	121.6610	0.000	1	121.6610	0.000	1	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-2:O-1:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)(NC)(O)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)(NC)(O)	123.3210	0.000	1	123.3210	0.000	1	123.3210	0.000	1	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(NCH)(OC)(O)	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(NCH)(OC)(O)	119.7350	0.000	1	119.7350	0.000	1	121.1924	1.034	5	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(OC)(O)	121.5567	0.703	4	121.5567	0.494	4	121.1924	1.034	5	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:O-1:	N(CC[6a]HH)(COS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(SS)(O)	N(CC[6a]HH)(COS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(SS)(O)	121.8000	0.000	1	121.8000	0.000	1	121.8000	0.000	1	120.7227	2.928	73	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:O-2:O-2:	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(NCH)(OCa)(OC)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(NCH)(OCa)(OC)	119.3810	0.000	1	119.3810	0.000	1	119.3810	0.000	1	121.3460	3.009	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	C(NCH)(SNi)(NN)	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	C(NCH)(SNi)(NN)	121.9920	0.000	1	121.9920	0.000	1	121.9920	0.000	1	121.3460	3.009	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:2:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-2:S-2:	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(NC)(SC)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(NC)(SC)	122.6650	0.000	1	122.6650	0.000	1	122.6650	0.000	1	121.3460	3.009	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CCS)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CCS)(NCH)(O)	122.1260	0.000	1	122.1260	0.000	1	120.7766	2.691	33	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCH)(NCH)(O)	121.5345	1.607	2	121.5345	2.583	2	120.7766	2.691	33	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCN)(NCH)(O)	119.8524	1.261	8	119.8524	1.590	8	120.7766	2.691	33	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCC)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCC)(NCH)(O)	120.8860	0.000	1	120.8860	0.000	1	120.7766	2.691	33	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCH)(NCH)(O)	120.9473	1.209	3	120.9473	1.462	3	120.7766	2.691	33	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCN)(NCH)(O)	120.9464	2.736	7	120.9464	7.487	7	120.7766	2.691	33	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CC[6a]O)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CC[6a]O)(NCH)(O)	119.0860	0.000	1	119.0860	0.000	1	120.7766	2.691	33	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CNO)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CNO)(NCH)(O)	121.2176	1.035	10	121.2176	1.071	10	120.7766	2.691	33	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCH)(NCH)(H)2	C(NCH)(NCN)(O)	N(CCHH)(CNO)(H)	C(CCH)(NCH)(H)2	C(NCH)(NCN)(O)	120.8330	0.000	1	120.8330	0.000	1	121.2272	1.316	5	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CNO)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CNO)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	121.3410	0.000	1	121.3410	0.000	1	121.2272	1.316	5	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	C(NCH)(NHO)(O)	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	C(NCH)(NHO)(O)	119.6390	0.000	1	119.6390	0.000	1	121.2272	1.316	5	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	C(NCH)2(O)	121.5190	0.000	1	121.5190	0.000	1	121.2272	1.316	5	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	122.8040	0.000	1	122.8040	0.000	1	121.2272	1.316	5	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	C(NCH)(NHN)(S)	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	C(NCH)(NHN)(S)	124.0710	1.209	5	124.0710	1.462	5	123.6851	1.008	14	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(COO)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(COO)(NCH)(H)2	C(NCH)2(S)	123.4708	0.873	9	123.4708	0.762	9	123.6851	1.008	14	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]O[5])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]O[5])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.7370	0.000	1	122.7370	0.000	1	121.7350	0.673	6	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	121.6882	0.750	4	121.6882	0.563	4	121.7350	0.673	6	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	120.9200	0.000	1	120.9200	0.000	1	121.7350	0.673	6	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(CCC)(NCH)(O)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(CCC)(NCH)(O)	122.0047	0.643	3	122.0047	0.413	3	122.0047	0.413	3	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	122.0000	0.000	1	122.0000	0.000	1	121.9973	0.869	3	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	121.9960	1.318	2	121.9960	1.737	2	121.9973	0.869	3	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[5a]HH)(CC[6]H)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(C[6]C[6,6a]C[6])(NCH)(H)	N(CC[5a]HH)(CC[6]H)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(C[6]C[6,6a]C[6])(NCH)(H)	123.6050	0.000	2	123.6050	0.000	2	123.6050	0.000	2	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	121.9661	1.627	11	121.9661	2.647	11	122.5657	1.926	20	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.8565	0.045	2	122.8565	0.002	2	122.5657	1.926	20	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	123.4648	0.391	6	123.4648	0.153	6	122.5657	1.926	20	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	123.1840	0.000	1	123.1840	0.000	1	122.5657	1.926	20	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[5a]HH)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(NCH)2(S)	N(CC[5a]HH)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(NCH)2(S)	123.0220	0.000	1	123.0220	0.000	1	123.0220	0.000	1	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(CNO)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(CNO)(NCH)(O)	121.8160	0.890	3	121.8160	0.792	3	121.9727	0.626	4	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CNO)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CNO)(NCH)(O)	122.4430	0.000	1	122.4430	0.000	1	121.9727	0.626	4	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.5880	0.000	1	122.5880	0.000	1	122.2228	1.343	4	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	123.1380	0.000	1	123.1380	0.000	1	122.2228	1.343	4	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	120.5250	0.000	1	120.5250	0.000	1	122.2228	1.343	4	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	122.6400	0.000	1	122.6400	0.000	1	122.2228	1.343	4	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NCH)2(O)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NCH)2(O)	122.2216	0.964	13	122.2216	0.929	13	121.3626	1.934	31	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	120.7935	0.832	12	120.7935	0.693	12	121.3626	1.934	31	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(NCH)2(O)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(NCH)2(O)	120.6398	2.127	6	120.6398	4.526	6	121.3626	1.934	31	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	121.8840	0.000	1	121.8840	0.000	1	121.8840	0.000	1	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCC)(NCH)(H)	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCC)(NCH)(H)	123.6000	0.000	1	123.6000	0.000	1	122.8566	0.369	11	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCH)(NCH)(H)	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCH)(NCH)(H)	123.2045	0.059	2	123.2045	0.003	2	122.8566	0.369	11	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]C)(NCH)(H)	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]C)(NCH)(H)	122.7975	0.698	4	122.7975	0.487	4	122.8566	0.369	11	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CCC)(NCH)(H)	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CCC)(NCH)(H)	122.5560	0.594	4	122.5560	0.353	4	122.8566	0.369	11	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(CCH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(CCH)(NCH)(O)	123.6410	0.000	1	123.6410	0.000	1	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCC)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCC)(NCH)(O)	121.9960	0.395	3	121.9960	0.156	3	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCH)(NCH)(O)	123.7078	1.849	13	123.7078	3.418	13	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCN)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCN)(NCH)(O)	122.0740	0.000	1	122.0740	0.000	1	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCO)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCO)(NCH)(O)	122.5277	1.303	3	122.5277	1.698	3	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCS)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCS)(NCH)(O)	123.0750	0.000	1	123.0750	0.000	1	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5]O)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5]O)(NCH)(O)	122.3730	0.000	1	122.3730	0.000	1	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5a]O)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5a]O)(NCH)(O)	120.9960	1.506	2	120.9960	2.268	2	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]N)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]N)(NCH)(O)	121.5010	0.000	1	121.5010	0.000	1	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CNO)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CNO)(NCH)(O)	122.1846	1.228	31	122.1846	1.509	31	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CSiC)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CSiC)(NCH)(O)	122.5880	0.000	1	122.5880	0.000	1	122.5300	2.147	58	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:S-1:	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CNS)(NCH)(S)	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CNS)(NCH)(S)	125.1413	0.873	3	125.1413	0.762	3	125.0175	0.569	4	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:S-1:	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CNS)(NCH)(S)	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CNS)(NCH)(S)	124.6460	0.000	1	124.6460	0.000	1	125.0175	0.569	4	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:	N(CC[6a]HH)(CC[5]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2)(NCH)(H)	N(CC[6a]HH)(CC[5]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2)(NCH)(H)	122.6390	0.000	1	122.6390	0.000	1	122.6390	0.000	1	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2)(NCH)(O)	123.1230	0.000	1	123.1230	0.000	1	123.1230	0.000	1	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]2)(NCH)(O)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]2)(NCH)(O)	122.4060	0.000	1	122.4060	0.000	1	121.6427	0.968	18	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	122.4490	0.282	4	122.4490	0.079	4	121.6427	0.968	18	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]O[5a])(NCH)(O)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]O[5a])(NCH)(O)	121.8760	0.000	1	121.8760	0.000	1	121.6427	0.968	18	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]S[5a])(NCH)(O)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]S[5a])(NCH)(O)	120.8220	0.577	4	120.8220	0.333	4	121.6427	0.968	18	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]N[5a]O[5a])(NCH)(O)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]N[5a]O[5a])(NCH)(O)	123.1530	0.000	1	123.1530	0.000	1	121.6427	0.968	18	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]N[5a]S[5a])(NCH)(O)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]N[5a]S[5a])(NCH)(O)	122.1640	0.000	1	122.1640	0.000	1	121.6427	0.968	18	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	121.1475	1.026	6	121.1475	1.053	6	121.6427	0.968	18	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:S-1:	N(CC[6a]HH)(CC[5a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]2)(NCH)(S)	N(CC[6a]HH)(CC[5a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]2)(NCH)(S)	124.5470	0.000	1	124.5470	0.000	1	124.5470	0.000	1	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6a]HH)(CC[6]H)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	123.4213	1.992	3	123.4213	3.970	3	123.7059	2.653	10	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6a]HH)(CC[6]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	123.8279	1.612	7	123.8279	2.598	7	123.7059	2.653	10	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	123.6580	0.140	2	123.6580	0.020	2	121.1088	4.626	19	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	122.5609	0.655	7	122.5609	0.429	7	121.1088	4.626	19	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(O)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(O)	120.5590	0.000	1	120.5590	0.000	1	121.1088	4.626	19	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]O[6])(NCH)(O)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]O[6])(NCH)(O)	122.1600	0.000	1	122.1600	0.000	1	121.1088	4.626	19	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]S[6])(NCH)(O)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]S[6])(NCH)(O)	119.1384	1.710	8	119.1384	2.922	8	121.1088	4.626	19	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:S-1:	N(CC[6a]HH)(CC[6]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]O[6])(NCH)(S)	N(CC[6a]HH)(CC[6]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]O[6])(NCH)(S)	123.5925	0.566	2	123.5925	0.321	2	123.5925	0.321	2	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)	N(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)	124.6610	0.000	1	124.6610	0.000	1	124.6610	0.000	1	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	120.5580	0.047	2	120.5580	0.002	2	121.8072	2.226	176	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	119.4452	2.235	9	119.4452	4.997	9	121.8072	2.226	176	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	121.2981	0.621	7	121.2981	0.386	7	121.8072	2.226	176	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	123.1990	0.000	1	123.1990	0.000	1	121.8072	2.226	176	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	121.7930	1.442	94	121.7930	2.078	94	121.8072	2.226	176	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	122.3668	1.198	37	122.3668	1.435	37	121.8072	2.226	176	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.8121	1.063	8	122.8121	1.129	8	121.8072	2.226	176	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	121.7253	1.018	18	121.7253	1.036	18	121.8072	2.226	176	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]HH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(S)	N(CC[6a]HH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(S)	124.5200	0.000	1	124.5200	0.000	1	124.5200	0.000	1	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:	N(CC[6a]HH)(CHN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NMnC)(NCH)(H)	N(CC[6a]HH)(CHN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NMnC)(NCH)(H)	120.0860	0.000	1	120.0860	0.000	1	120.0860	0.000	1	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	120.4440	0.528	2	120.4440	0.278	2	121.8879	1.732	47	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCC)(NCH)(O)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCC)(NCH)(O)	120.1380	0.000	1	120.1380	0.000	1	121.8879	1.732	47	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(NHH)(O)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(NHH)(O)	123.1030	0.000	1	123.1030	0.000	1	121.8879	1.732	47	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(O)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(O)	121.9919	1.339	30	121.9919	1.792	30	121.8879	1.732	47	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NC[5a]H)(NCH)(O)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NC[5a]H)(NCH)(O)	122.5850	0.000	1	122.5850	0.000	1	121.8879	1.732	47	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	122.0475	1.719	6	122.0475	2.954	6	121.8879	1.732	47	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)2(O)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)2(O)	121.6628	0.731	6	121.6628	0.534	6	121.8879	1.732	47	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(NHN)(S)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(NHN)(S)	124.8220	0.707	11	124.8220	0.499	11	124.5202	0.967	32	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(S)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(S)	124.2051	0.951	14	124.2051	0.904	14	124.5202	0.967	32	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)(NHP)(S)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)(NHP)(S)	123.6440	0.000	1	123.6440	0.000	1	124.5202	0.967	32	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)2(S)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)2(S)	124.1860	1.158	4	124.1860	1.340	4	124.5202	0.967	32	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NC[6a]H)(NCH)(S)	126.1725	0.383	2	126.1725	0.146	2	124.5202	0.967	32	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N[5]-3:N-3:O-1:	N(CC[6a]HH)(CN[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(N[5]C[5,5]C[5])(NCH)(O)	N(CC[6a]HH)(CN[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(N[5]C[5,5]C[5])(NCH)(O)	121.7835	0.657	2	121.7835	0.432	2	121.7835	0.432	2	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N[5a]-3:N-3:O-1:	N(CC[6a]HH)(CN[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(N[5a]C[5a,6a]C[5a])(NCH)(O)	N(CC[6a]HH)(CN[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(N[5a]C[5a,6a]C[5a])(NCH)(O)	121.8780	0.000	1	121.8780	0.000	1	121.8780	0.000	1	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CHHN)(CCO)(H)	C(NCH)2(H)2	C(CCH)(NCH)(O)	N(CHHN)(CCO)(H)	C(NCH)2(H)2	C(CCH)(NCH)(O)	122.1480	0.297	2	122.1480	0.088	2	122.4917	0.252	4	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CHHN)(CCO)(H)	C(NC[6a]C)(NCH)(H)2	C(CCH)(NCH)(O)	N(CHHN)(CCO)(H)	C(NC[6a]C)(NCH)(H)2	C(CCH)(NCH)(O)	122.8355	0.442	2	122.8355	0.195	2	122.4917	0.252	4	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CHHN)(CNO)(H)	C(NCC)(NCH)(H)2	C(NCH)2(O)	N(CHHN)(CNO)(H)	C(NCC)(NCH)(H)2	C(NCH)2(O)	126.0200	0.495	3	126.0200	0.245	3	126.0200	0.245	3	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CN[6]HH)(CC[6a]O)(H)	C(N[6]C[6]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CN[6]HH)(CC[6a]O)(H)	C(N[6]C[6]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	119.9100	0.287	2	119.9100	0.082	2	119.9100	0.082	2	122.1564	2.831	522	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	C(NCH)(NHH)(SZn)	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	C(NCH)(NHH)(SZn)	125.9215	0.892	2	125.9215	0.795	2	125.9215	0.795	2	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[5]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OCu)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OCu)	121.9670	0.417	4	121.9670	0.174	4	121.9670	0.174	4	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OEu)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OEu)	124.8780	0.537	2	124.8780	0.289	2	124.8270	0.229	6	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OGd)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OGd)	125.0835	0.726	2	125.0835	0.527	2	124.8270	0.229	6	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OTb)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OTb)	124.5195	0.049	2	124.5195	0.002	2	124.8270	0.229	6	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CC[5a]HH)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(NCH)2(SRu)	N(CC[5a]HH)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(NCH)2(SRu)	125.0083	0.418	3	125.0083	0.175	3	125.0083	0.175	3	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-2:	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(OCu)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(OCu)	121.9390	0.000	2	121.9390	0.000	2	121.7653	0.090	3	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-2:	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(OMn)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(OMn)	121.4180	0.000	1	121.4180	0.000	1	121.7653	0.090	3	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OCd)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OCd)	123.3520	0.000	1	123.3520	0.000	1	122.5114	0.672	5	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OZn)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OZn)	122.0510	0.000	1	122.0510	0.000	1	122.5114	0.672	5	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(OCd)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(OCd)	122.3847	0.928	3	122.3847	0.860	3	122.5114	0.672	5	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:N-2:	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHN)(NCH)(NO)	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHN)(NCH)(NO)	127.9430	0.000	1	127.9430	0.000	1	127.9430	0.000	1	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:S-2:	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCC)(NCH)(SC)	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCC)(NCH)(SC)	126.6520	0.000	1	126.6520	0.000	1	126.6520	0.000	1	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:N-3:O-2:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(C[5]C[5]2)(NCH)(ORu)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(C[5]C[5]2)(NCH)(ORu)	122.9257	1.825	3	122.9257	3.332	3	122.8407	2.250	4	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:N-3:O-2:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2)(NCH)(ORu)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2)(NCH)(ORu)	122.5860	0.000	1	122.5860	0.000	1	122.8407	2.250	4	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:N-2:	N(CC[6a]HH)(CC[5a]N)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(NN)	N(CC[6a]HH)(CC[5a]N)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(NN)	125.1410	0.000	1	125.1410	0.000	1	125.1410	0.000	1	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:S-2:	N(CC[6a]HH)(CC[5a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(SNi)	N(CC[6a]HH)(CC[5a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(SNi)	125.9710	0.229	2	125.9710	0.052	2	125.7560	0.165	3	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:S-2:	N(CC[6a]HH)(CC[5a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(SPd)	N(CC[6a]HH)(CC[5a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(SPd)	125.3260	0.000	1	125.3260	0.000	1	125.7560	0.165	3	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:S-2:	N(CC[6a]HH)(CC[6]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(SRu)	N(CC[6a]HH)(CC[6]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]N[6])(NCH)(SRu)	124.5635	0.518	2	124.5635	0.269	2	124.5635	0.269	2	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OFe)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OFe)	122.0490	0.000	1	122.0490	0.000	1	122.0490	0.000	1	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:S-2:	N(CC[6a]HH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(SPd)	N(CC[6a]HH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(SPd)	124.3360	0.000	1	124.3360	0.000	1	124.4190	0.324	3	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:S-2:	N(CC[6a]HH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(SRu)	N(CC[6a]HH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(SRu)	124.4605	0.798	2	124.4605	0.637	2	124.4190	0.324	3	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(NC)	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(NC)	123.5740	0.000	1	123.5740	0.000	1	123.3770	0.695	6	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NC[6a]Cu)(NCH)(NC)	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NC[6a]Cu)(NCH)(NC)	124.6550	0.000	1	124.6550	0.000	1	123.3770	0.695	6	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NC[6a]H)(NCH)(NC)	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NC[6a]H)(NCH)(NC)	123.0083	0.648	4	123.0083	0.420	4	123.3770	0.695	6	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(SRu)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(SRu)	124.2675	0.969	2	124.2675	0.940	2	124.2675	0.940	2	123.8968	2.623	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CCHH)(CCC)(H)	C(CNO)(NCH)(H)2	C(CCH)(CCO)(NCH)	N(CCHH)(CCC)(H)	C(CNO)(NCH)(H)2	C(CCH)(CCO)(NCH)	126.0633	0.342	3	126.0633	0.117	3	126.0633	0.117	3	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(COO)(NCH)(H)2	C(NCC)2(NCH)	N(CCHH)(CNN)(H)	C(COO)(NCH)(H)2	C(NCC)2(NCH)	122.9970	0.000	1	122.9970	0.000	1	123.2967	0.082	3	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(COO)(NCH)(H)2	C(NCH)(NHH)2	N(CCHH)(CNN)(H)	C(COO)(NCH)(H)2	C(NCH)(NHH)2	123.4465	0.173	2	123.4465	0.030	2	123.2967	0.082	3	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	S-3:N-3:N-3:	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	C(SCu2)(NCH)(NHH)	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	C(SCu2)(NCH)(NHH)	125.6560	0.000	1	125.6560	0.000	1	125.6560	0.000	1	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6]HH)(CNN)(H)	C(C[6]N[6]2)(NCH)(H)2	C(NCH)(NHH)2	N(CC[6]HH)(CNN)(H)	C(C[6]N[6]2)(NCH)(H)2	C(NCH)(NHH)2	124.2470	0.488	2	124.2470	0.238	2	124.2470	0.238	2	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCF)(CHS)(NCH)	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCF)(CHS)(NCH)	123.6930	0.000	1	123.6930	0.000	1	123.6930	0.000	1	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(CCC)(NCH)	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(CCC)(NCH)	126.4715	2.246	2	126.4715	5.047	2	126.3292	1.134	6	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	126.4067	0.386	3	126.4067	0.149	3	126.3292	1.134	6	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(CCS)(NCH)	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(CCS)(NCH)	125.8120	0.000	1	125.8120	0.000	1	126.3292	1.134	6	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(NHH)2	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)(NHH)2	124.7250	0.000	1	124.7250	0.000	1	124.1315	2.381	6	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(NHH)	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(NHH)	123.9470	0.000	1	123.9470	0.000	1	124.1315	2.381	6	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)(NHH)2	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)(NHH)2	124.4070	3.050	2	124.4070	9.305	2	124.1315	2.381	6	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)2(NHH)	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)2(NHH)	123.6515	1.265	2	123.6515	1.600	2	124.1315	2.381	6	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:O-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[6a]C[6a]2)(CCH)(NCO)	N(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[6a]C[6a]2)(CCH)(NCO)	122.4280	0.000	1	122.4280	0.000	1	122.4280	0.000	1	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:O-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(CC[6a]HH)(CC[6a]2)(O)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[6a]C[6a]2)2(NCO)	N(CC[6a]HH)(CC[6a]2)(O)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[6a]C[6a]2)2(NCO)	119.6910	0.000	1	119.6910	0.000	1	119.6910	0.000	1	124.6169	3.478	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:4:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:C-4:N-3:	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5a]C)(CH3)(NCH)	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5a]C)(CH3)(NCH)	126.0630	0.000	1	126.0630	0.000	1	126.0630	0.000	1	126.6314	2.583	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:4:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:C-4:N-3:	N(CC[6a]HH)(CC[6]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	N(CC[6a]HH)(CC[6]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2)(CH3)(NCH)	126.6667	0.849	3	126.6667	0.721	3	126.6667	0.721	3	126.6314	2.583	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:4:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-3:	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(CH3)(NCH)	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(CH3)(NCH)	128.2085	1.228	2	128.2085	1.509	2	128.2085	1.509	2	126.6314	2.583	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:4:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:N-3:	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NReH)(CH3)(NCH)	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NReH)(CH3)(NCH)	123.9400	0.000	1	123.9400	0.000	1	123.9400	0.000	1	126.6314	2.583	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:2:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-2:N-3:	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CC[5a]HH)(NC[6a])(NCH)	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CC[5a]HH)(NC[6a])(NCH)	122.0805	1.628	4	122.0805	2.652	4	122.0805	2.652	4	122.0805	2.652	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCC)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCC)(NCH)(H)2	C(CH3)(NCH)(O)	122.9970	0.000	1	122.9970	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CC3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CC3)(NCH)(O)	122.8570	0.000	1	122.8570	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CCCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CCCH)(NCH)(O)	122.2070	1.092	2	122.2070	1.192	2	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CCCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CCCN)(NCH)(O)	121.5260	0.000	1	121.5260	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CCHN)(NCH)(O)	122.0073	1.071	3	122.0073	1.146	3	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCI)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCI)(NCH)(H)2	C(CH3)(NCH)(O)	122.9960	0.000	2	122.9960	0.000	2	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[5]O)(NCH)(H)2	C(CF3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[5]O)(NCH)(H)2	C(CF3)(NCH)(O)	120.9050	0.000	1	120.9050	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHN)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHN)(NCH)(H)2	C(CCHH)(NCH)(O)	119.8865	0.945	2	119.8865	0.894	2	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHN)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHN)(NCH)(H)2	C(CHHN)(NCH)(O)	120.4250	0.000	1	120.4250	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCCH)(NCH)(O)	120.6630	0.000	1	120.6630	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCCN)(NCH)(O)	120.8729	1.170	10	120.8729	1.369	10	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCHH)(NCH)(O)	122.5588	4.248	4	122.5588	18.045	4	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCHN)(NCH)(O)	121.2205	1.869	24	121.2205	3.492	24	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCHO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CCHO)(NCH)(O)	122.9390	0.000	1	122.9390	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CC[6a]3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CC[6a]3)(NCH)(O)	121.9107	0.171	3	121.9107	0.029	3	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	120.1340	0.000	1	120.1340	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	120.7788	1.269	30	120.7788	1.611	30	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CHHO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CHHO)(NCH)(O)	122.2150	1.218	2	122.2150	1.483	2	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CNS)(NCH)(H)2	C(CCCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNS)(NCH)(H)2	C(CCCN)(NCH)(O)	122.2265	0.426	2	122.2265	0.182	2	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CN[5]O)(NCH)(H)2	C(CC3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CN[5]O)(NCH)(H)2	C(CC3)(NCH)(O)	121.8480	0.000	1	121.8480	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CN[6]O)(NCH)(H)2	C(CN[6]CH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CN[6]O)(NCH)(H)2	C(CN[6]CH)(NCH)(O)	120.4170	1.616	2	120.4170	2.613	2	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCCN)(NCH)(O)	118.6000	0.000	1	118.6000	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCHH)(NCH)(O)	121.9450	0.319	4	121.9450	0.102	4	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCHN)(NCH)(O)	121.6311	1.063	12	121.6311	1.129	12	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CC[5a]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CC[5a]HH)(NCH)(O)	120.6280	0.000	1	120.6280	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CC[6a]3)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CC[6a]3)(NCH)(O)	123.7160	0.485	2	123.7160	0.235	2	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	119.5660	0.082	2	119.5660	0.007	2	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CClCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CClCH)(NCH)(O)	121.2680	0.000	1	121.2680	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CClHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CClHH)(NCH)(O)	123.6860	0.274	2	123.6860	0.075	2	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CH3)(NCH)(O)	120.7318	1.409	6	120.7318	1.985	6	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(NCH)(O)	121.7770	1.713	31	121.7770	2.936	31	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CN[5]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CN[5]HH)(NCH)(O)	119.9160	0.144	2	119.9160	0.021	2	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CN[6]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CN[6]HH)(NCH)(O)	118.5010	0.000	1	118.5010	0.000	1	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CN[6a]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CN[6a]HH)(NCH)(O)	121.1700	0.563	3	121.1700	0.317	3	121.3538	2.595	163	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]N[5])(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]N[5])(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	120.4910	0.000	1	120.4910	0.000	1	120.4910	0.000	1	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(CCHH)(NCH)(O)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(CCHH)(NCH)(O)	122.5330	0.000	1	122.5330	0.000	1	122.2006	0.781	8	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(CCHN)(NCH)(O)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(CCHN)(NCH)(O)	122.1060	0.000	1	122.1060	0.000	1	122.2006	0.781	8	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(CH3)(NCH)(O)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(CH3)(NCH)(O)	121.8353	1.357	3	121.8353	1.840	3	122.2006	0.781	8	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(CCHH)(NCH)(O)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(CCHH)(NCH)(O)	123.3050	0.000	1	123.3050	0.000	1	122.2006	0.781	8	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	121.9820	0.000	1	121.9820	0.000	1	122.2006	0.781	8	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5a]HH)(CCO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CC[5a]HH)(CCO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(CCHN)(NCH)(O)	122.1730	0.000	1	122.1730	0.000	1	122.2006	0.781	8	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5a]HH)(CC[5]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5a]HH)(CC[5]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	121.7140	0.000	1	121.7140	0.000	1	121.7140	0.000	1	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(CH3)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(CH3)(NCH)(O)	121.9167	0.629	6	121.9167	0.396	6	121.6831	0.519	12	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(CHHO)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(CHHO)(NCH)(O)	122.6000	0.000	1	122.6000	0.000	1	121.6831	0.519	12	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CC3)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CC3)(NCH)(O)	122.0690	0.000	1	122.0690	0.000	1	121.6831	0.519	12	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CCHN)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CCHN)(NCH)(O)	121.3370	0.000	1	121.3370	0.000	1	121.6831	0.519	12	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CC[6a]3)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CC[6a]3)(NCH)(O)	121.1310	0.000	1	121.1310	0.000	1	121.6831	0.519	12	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CH3)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CH3)(NCH)(O)	120.7800	0.598	2	120.7800	0.358	2	121.6831	0.519	12	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	121.1790	0.000	1	121.1790	0.000	1	120.3075	1.519	2	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	119.4360	0.000	1	119.4360	0.000	1	120.3075	1.519	2	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(CCHN)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(CCHN)(NCH)(O)	122.7500	0.000	1	122.7500	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC3)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC3)(NCH)(O)	122.8623	0.620	3	122.8623	0.384	3	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCCH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCCH)(NCH)(O)	122.1340	1.230	5	122.1340	1.512	5	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCCO)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCCO)(NCH)(O)	123.1015	2.275	2	123.1015	5.175	2	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCFF)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCFF)(NCH)(O)	119.9690	0.000	1	119.9690	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCFH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCFH)(NCH)(O)	122.2691	0.740	7	122.2691	0.548	7	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(NCH)(O)	122.7550	1.459	19	122.7550	2.129	19	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHN)(NCH)(O)	122.3686	0.756	8	122.3686	0.571	8	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHO)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHO)(NCH)(O)	126.6790	0.000	1	126.6790	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHS)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHS)(NCH)(O)	120.5490	0.000	1	120.5490	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCOP)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCOP)(NCH)(O)	124.4240	0.000	1	124.4240	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5]HH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5]HH)(NCH)(O)	123.4080	1.179	2	123.4080	1.391	2	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5a]HN)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5a]HN)(NCH)(O)	121.8880	0.000	1	121.8880	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6]HH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6]HH)(NCH)(O)	122.7770	0.000	1	122.7770	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6]HN)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6]HN)(NCH)(O)	122.0937	1.238	6	122.0937	1.531	6	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]CH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]CH)(NCH)(O)	123.2575	0.299	2	123.2575	0.089	2	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]C[6]H)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]C[6]H)(NCH)(O)	122.3560	0.000	1	122.3560	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	123.0895	0.087	2	123.0895	0.008	2	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]HN)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]HN)(NCH)(O)	123.3380	0.000	1	123.3380	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]HO)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]HO)(NCH)(O)	122.8770	0.000	1	122.8770	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CClHH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CClHH)(NCH)(O)	123.0550	0.000	1	123.0550	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)(NCH)(O)	122.2722	0.707	4	122.2722	0.499	4	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHN)(NCH)(O)	122.2270	0.570	2	122.2270	0.325	2	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHO)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHO)(NCH)(O)	122.7396	0.964	24	122.7396	0.929	24	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHP)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHP)(NCH)(O)	121.8080	0.000	1	121.8080	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHOS)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHOS)(NCH)(O)	122.4360	0.000	1	122.4360	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5]CH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5]CH)(NCH)(O)	123.5940	0.000	1	123.5940	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5a]CH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5a]CH)(NCH)(O)	122.4650	0.000	1	122.4650	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5a]HH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5a]HH)(NCH)(O)	121.7477	1.009	6	121.7477	1.019	6	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CC[6a]3)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CC[6a]3)(NCH)(O)	120.1180	0.000	1	120.1180	0.000	1	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	121.5130	0.494	2	121.5130	0.244	2	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CH3)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CH3)(NCH)(O)	123.2165	1.239	4	123.2165	1.534	4	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CHHO)(NCH)(O)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CHHO)(NCH)(O)	121.0190	0.126	2	121.0190	0.016	2	122.5302	1.406	116	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:S-1:	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)(NCH)(S)	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)(NCH)(S)	125.9800	0.000	1	125.9800	0.000	1	125.9800	0.000	1	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]HH)(CC[3]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[3]C[3]2F)(NCH)(O)	N(CC[6a]HH)(CC[3]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[3]C[3]2F)(NCH)(O)	121.9835	0.177	2	121.9835	0.032	2	122.5443	0.430	4	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]HH)(CC[3]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[3]C[3]2H)(NCH)(O)	N(CC[6a]HH)(CC[3]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[3]C[3]2H)(NCH)(O)	123.1050	0.000	2	123.1050	0.000	2	122.5443	0.430	4	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[4]-4:N-3:O-1:	N(CC[6a]HH)(CC[4]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[4]C[6a]C[4]N[4])(NCH)(O)	N(CC[6a]HH)(CC[4]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[4]C[6a]C[4]N[4])(NCH)(O)	122.2280	0.000	1	122.2280	0.000	1	122.2280	0.000	1	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5,6]-4:N-3:O-1:	N(CC[6a]HH)(CC[5,6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	N(CC[6a]HH)(CC[5,6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	123.5753	0.621	3	123.5753	0.385	3	123.5753	0.385	3	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	121.8677	0.869	3	121.8677	0.756	3	121.6349	1.161	24	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5,5,6]2H)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5,5,6]2H)(NCH)(O)	122.7345	0.455	2	122.7345	0.207	2	121.6349	1.161	24	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5,6a]N[5]C)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5,6a]N[5]C)(NCH)(O)	119.9390	0.000	1	119.9390	0.000	1	121.6349	1.161	24	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	120.9760	0.331	4	120.9760	0.110	4	121.6349	1.161	24	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2H)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2H)(NCH)(O)	121.7633	0.873	3	121.7633	0.762	3	121.6349	1.161	24	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2O)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2O)(NCH)(O)	123.5880	0.000	1	123.5880	0.000	1	121.6349	1.161	24	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2S)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2S)(NCH)(O)	123.4820	0.000	1	123.4820	0.000	1	121.6349	1.161	24	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]N[5]C)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]N[5]C)(NCH)(O)	121.5045	0.142	2	121.5045	0.020	2	121.6349	1.161	24	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]O[5]C)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]O[5]C)(NCH)(O)	123.3810	0.000	1	123.3810	0.000	1	121.6349	1.161	24	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	120.9287	0.716	6	120.9287	0.512	6	121.6349	1.161	24	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6,6]C[6]C)(NCH)(O)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6,6]C[6]C)(NCH)(O)	120.8967	1.374	3	120.8967	1.887	3	121.0148	1.277	8	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2C)(NCH)(O)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2C)(NCH)(O)	120.6830	0.000	1	120.6830	0.000	1	121.0148	1.277	8	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2H)(NCH)(O)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2H)(NCH)(O)	121.3780	0.168	2	121.3780	0.028	2	121.0148	1.277	8	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	120.9945	2.173	2	120.9945	4.722	2	121.0148	1.277	8	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CHHN)(CCO)(H)	C(NC[6a]2)(NCH)(H)2	C(CH3)(NCH)(O)	N(CHHN)(CCO)(H)	C(NC[6a]2)(NCH)(H)2	C(CH3)(NCH)(O)	121.7820	3.236	2	121.7820	10.470	2	121.7820	10.470	2	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:O-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(NCO)(H)2	C(CCHN)(NCO)(H)	N(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(NCO)(H)2	C(CCHN)(NCO)(H)	119.7980	0.000	1	119.7980	0.000	1	119.7980	0.000	1	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:O-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:H-1:	N(CC[6a]HH)(CC[5]H)(O)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[5]C[5]O[5]H)(NCO)(H)	N(CC[6a]HH)(CC[5]H)(O)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[5]C[5]O[5]H)(NCO)(H)	120.7460	0.000	1	120.7460	0.000	1	120.7460	0.000	1	121.8258	2.261	348	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCHH)(NCH)(OTi)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CCHH)(NCH)(OTi)	121.6030	0.000	1	121.6030	0.000	1	121.9217	3.930	3	123.1939	2.253	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(NCH)(OCu)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(NCH)(OCu)	124.0440	0.000	1	124.0440	0.000	1	121.9217	3.930	3	123.1939	2.253	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(NCH)(ORe)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(NCH)(ORe)	120.1180	0.000	1	120.1180	0.000	1	121.9217	3.930	3	123.1939	2.253	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:2:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CC[6a]3)(NCH)(OCu)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(CC[6a]3)(NCH)(OCu)	123.4550	0.000	1	123.4550	0.000	1	123.4550	0.000	1	123.1939	2.253	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:2:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-2:	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(OCd)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(OCd)	123.5725	0.694	2	123.5725	0.481	2	123.5725	0.481	2	123.1939	2.253	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(NCH)(OTi)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(NCH)(OTi)	124.6700	0.000	1	124.6700	0.000	1	124.6835	0.000	2	123.1939	2.253	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6]HH)(NCH)(OTi)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6]HH)(NCH)(OTi)	124.6970	0.000	1	124.6970	0.000	1	124.6835	0.000	2	123.1939	2.253	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:2:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-2:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(OPd)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(OPd)	123.0130	0.000	1	123.0130	0.000	1	123.0130	0.000	1	123.1939	2.253	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)(CCC)(NCH)	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)(CCC)(NCH)	123.7086	0.373	5	123.7086	0.139	5	124.4354	2.744	11	124.4354	2.744	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)(CCH)(NCH)	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)(CCH)(NCH)	124.6376	2.071	5	124.6376	4.290	5	124.4354	2.744	11	124.4354	2.744	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CH3)(CCH)(NCH)	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CH3)(CCH)(NCH)	127.0580	0.000	1	127.0580	0.000	1	124.4354	2.744	11	124.4354	2.744	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CBHH)(CC3)(NCH)	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CBHH)(CC3)(NCH)	126.6820	0.000	1	126.6820	0.000	1	126.6820	0.000	1	126.6820	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:2:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:N-3:O-2:H-1:	N-3:O-2:O-1:	N(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	C(NCH)(OC)(O)	N(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	C(NCH)(OC)(O)	122.4320	0.000	1	122.4320	0.000	1	122.4320	0.000	1	121.8615	0.651	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:2:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:N-3:S-2:H-1:	N-3:O-2:O-1:	N(CC[6a]HS)(COO)(H)	C(C[6a]C[6a]2)(NCH)(SC)(H)	C(NCH)(OC)(O)	N(CC[6a]HS)(COO)(H)	C(C[6a]C[6a]2)(NCH)(SC)(H)	C(NCH)(OC)(O)	121.2910	0.000	1	121.2910	0.000	1	121.2910	0.000	1	121.8615	0.651	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(CN)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(CN)(H)	C(C[6a]C[6a]2)(NCH)(O)	119.9017	1.073	3	119.9017	1.151	3	119.9017	1.151	3	120.5932	1.633	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:O-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.1980	0.000	1	122.1980	0.000	1	121.6305	0.644	2	120.5932	1.633	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:O-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	121.0630	0.000	1	121.0630	0.000	1	121.6305	0.644	2	120.5932	1.633	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:H-1:O-1:	N(CC[6a]2H)(CHO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(NCH)(H)(O)	N(CC[6a]2H)(CHO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(NCH)(H)(O)	122.8850	0.732	3	122.8850	0.535	3	122.8850	0.535	3	122.8850	0.535	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	120.9283	0.784	3	120.9283	0.615	3	120.6093	0.818	4	121.0844	1.791	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CHO)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CHO)(COO)(NCH)(H)	C(NCH)(OC)(O)	119.6520	0.000	1	119.6520	0.000	1	120.6093	0.818	4	121.0844	1.791	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[5a]C[6a]H)(COO)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5a]C[6a]H)(COO)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	120.3940	0.000	1	120.3940	0.000	1	120.3940	0.000	1	121.0844	1.791	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(NCH)(OC)(O)	121.9615	0.735	2	121.9615	0.540	2	120.7650	2.187	6	121.0844	1.791	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(NCH)(OC)(O)	120.3230	1.704	3	120.3230	2.903	3	120.7650	2.187	6	121.0844	1.791	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	C(NCH)(OC)(O)	119.6980	0.000	1	119.6980	0.000	1	120.7650	2.187	6	121.0844	1.791	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]2H)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]2H)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	123.6040	0.000	1	123.6040	0.000	1	123.6040	0.000	1	121.0844	1.791	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:N[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]N[5]H)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]N[5]H)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	C(NCH)(OC)(O)	121.1775	0.286	2	121.1775	0.082	2	121.1775	0.082	2	121.0844	1.791	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:2:1:	C-4:C-3:H-1:	N-3:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCHN)(COO)(H)	C(NC[6a]H)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCHN)(COO)(H)	C(NC[6a]H)(COO)(NCH)(H)	C(NCH)(OC)(O)	122.8860	0.000	1	122.8860	0.000	1	122.8860	0.000	1	121.0844	1.791	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.0840	0.000	1	123.0840	0.000	1	121.7250	3.694	2	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.3660	0.000	1	120.3660	0.000	1	121.7250	3.694	2	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]2H)(CC[6a]O)(H)	C(C[6]C[6]N[6])2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6]2H)(CC[6a]O)(H)	C(C[6]C[6]N[6])2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.0390	0.000	1	121.0390	0.000	1	121.0390	0.000	1	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.4712	3.067	4	120.4712	9.406	4	121.2985	7.981	6	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.9530	1.864	2	122.9530	3.474	2	121.2985	7.981	6	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6a]2H)(CC[6]H)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	N(CC[6a]2H)(CC[6]H)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	124.7520	0.113	2	124.7520	0.013	2	124.7520	0.013	2	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	124.6480	0.000	1	124.6480	0.000	1	124.6480	0.000	1	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]2H)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(NCH)2(O)	N(CC[6a]2H)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(NCH)2(O)	123.3680	0.000	1	123.3680	0.000	1	123.3680	0.000	1	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]HN)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	C(NCH)2(O)	N(CC[6a]HN)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	C(NCH)2(O)	120.2330	0.000	1	120.2330	0.000	1	120.2330	0.000	1	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N[5]-3:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]N[5]H)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	C(NCH)(NHH)(O)	N(CC[6a]N[5]H)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	C(NCH)(NHH)(O)	120.8180	0.000	1	120.8180	0.000	1	120.8180	0.000	1	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N[6]-3:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]N[6]H)(CNO)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(NCH)(H)	C(NCH)(NHH)(O)	N(CC[6a]N[6]H)(CNO)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(NCH)(H)	C(NCH)(NHH)(O)	123.1900	0.040	2	123.1900	0.002	2	123.1900	0.002	2	122.1901	4.901	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:2:	C-4:C-3:H-1:	C[6]-3:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-2:	N(CC[6]2H)(CC[6a]O)(H)	C(C[6]C[6]N[6])2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(OFe)	N(CC[6]2H)(CC[6a]O)(H)	C(C[6]C[6]N[6])2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(OFe)	127.9845	0.897	2	127.9845	0.805	2	127.9845	0.805	2	126.3503	8.414	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]2H)(CC[6a]N)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(NC)	N(CC[6a]2H)(CC[6a]N)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(NC)	123.0820	0.000	1	123.0820	0.000	1	123.0820	0.000	1	126.3503	8.414	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-3:C[6]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]2H)(CCO)(H)	C(C[6]C[6]N[6])2(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6]2H)(CCO)(H)	C(C[6]C[6]N[6])2(NCH)(H)	C(CH3)(NCH)(O)	120.0010	0.000	1	120.0010	0.000	1	120.0010	0.000	1	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(CF3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(CF3)(NCH)(O)	119.7290	0.000	1	119.7290	0.000	1	121.0436	0.941	12	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(CH3)(NCH)(O)	121.6000	0.000	1	121.6000	0.000	1	121.0436	0.941	12	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	121.4567	1.167	4	121.4567	1.363	4	121.0436	0.941	12	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	121.5270	0.000	1	121.5270	0.000	1	121.0436	0.941	12	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	120.2540	0.000	1	120.2540	0.000	1	121.0436	0.941	12	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	121.4485	1.125	2	121.4485	1.266	2	121.0436	0.941	12	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(NCH)(O)	120.5860	0.000	1	120.5860	0.000	1	121.0436	0.941	12	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CN[6a]HH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CN[6a]HH)(NCH)(O)	120.1030	0.000	1	120.1030	0.000	1	121.0436	0.941	12	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	119.7705	0.176	2	119.7705	0.031	2	119.9359	1.971	8	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	119.9910	1.655	6	119.9910	2.739	6	119.9359	1.971	8	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)(H)	C(CC3)(NCH)(O)	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)(H)	C(CC3)(NCH)(O)	120.4565	0.207	2	120.4565	0.043	2	120.4565	0.043	2	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(CH3)(NCH)(O)	120.2790	0.000	1	120.2790	0.000	1	121.7487	5.233	19	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(CH3)(NCH)(O)	123.8444	1.575	8	123.8444	2.481	8	121.7487	5.233	19	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(CC3)(NCH)(O)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(CC3)(NCH)(O)	119.5990	1.091	7	119.5990	1.190	7	121.7487	5.233	19	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(CC[5]CN)(NCH)(O)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(CC[5]CN)(NCH)(O)	121.5360	0.000	1	121.5360	0.000	1	121.7487	5.233	19	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(CC[6a]HO)(NCH)(O)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(CC[6a]HO)(NCH)(O)	121.7830	0.000	1	121.7830	0.000	1	121.7487	5.233	19	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(CHHN)(NCH)(O)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(CHHN)(NCH)(O)	121.6790	0.000	1	121.6790	0.000	1	121.7487	5.233	19	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]2H)(CC[5]O)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(C[5]C[5]2H)(NCH)(O)	N(CC[6a]2H)(CC[5]O)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(C[5]C[5]2H)(NCH)(O)	122.5390	0.153	2	122.5390	0.023	2	122.5390	0.023	2	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6a]2H)(CC[6]O)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(C[6]C[6]O[6]H)(NCH)(O)	N(CC[6a]2H)(CC[6]O)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(C[6]C[6]O[6]H)(NCH)(O)	123.7290	0.000	1	123.7290	0.000	1	123.7290	0.000	1	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6]-4:N-3:S-1:	N(CC[6a]2H)(CC[6]S)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(C[6]C[6]N[6]H)(NCH)(S)	N(CC[6a]2H)(CC[6]S)(H)	C(C[6a]C[6a]2)2(NCH)(H)	C(C[6]C[6]N[6]H)(NCH)(S)	126.5200	0.000	1	126.5200	0.000	1	126.5200	0.000	1	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HN)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	C(CF3)(NCH)(O)	N(CC[6a]HN)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	C(CF3)(NCH)(O)	121.7030	0.000	1	121.7030	0.000	1	121.7030	0.000	1	121.3442	3.855	47	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:N-3:	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CCCH)(CCH)(NCH)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CCCH)(CCH)(NCH)	125.3880	0.000	1	125.3880	0.000	1	125.3880	0.000	1	125.9645	0.665	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:C-3:N-3:	N(CC[6a]2H)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(CH3)(CCH)(NCH)	N(CC[6a]2H)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(CH3)(CCH)(NCH)	126.5410	0.000	1	126.5410	0.000	1	126.5410	0.000	1	125.9645	0.665	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:3:	3:2:2:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:S-2:N-2:	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	C(NCH)(SMo)(NN)	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	C(NCH)(SMo)(NN)	125.4470	0.000	1	125.4470	0.000	1	125.4470	0.000	1	125.4470	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C[5a]-3:N-3:H-1:	N(CC[6a]3)(CC[5a]H)(H)	C(C[6a]C[6a]2)3(NCH)	C(C[5a]C[5a]N[5a])(NCH)(H)	N(CC[6a]3)(CC[5a]H)(H)	C(C[6a]C[6a]2)3(NCH)	C(C[5a]C[5a]N[5a])(NCH)(H)	120.2520	0.000	1	120.2520	0.000	1	120.2520	0.000	1	127.4584	8.642	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]2)3(NCH)	C(C[6a]C[5,6a]2)(NCH)(O)	N(CC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]2)3(NCH)	C(C[6a]C[5,6a]2)(NCH)(O)	126.8127	1.175	4	126.8127	1.380	4	126.0147	3.427	15	127.4584	8.642	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]2)3(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]2)3(NCH)	C(C[6a]C[6a]2)(NCH)(O)	126.0906	1.687	10	126.0906	2.847	10	126.0147	3.427	15	127.4584	8.642	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])3(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])3(NCH)	C(C[6a]C[6a]2)(NCH)(O)	122.0640	0.000	1	122.0640	0.000	1	126.0147	3.427	15	127.4584	8.642	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:N-3:S-1:	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	C(NCH)2(S)	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	C(NCH)2(S)	130.1983	0.657	7	130.1983	0.431	7	130.0822	1.781	11	127.4584	8.642	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:N-3:S-1:	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	C(NC[6]H)(NCH)(S)	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	C(NC[6]H)(NCH)(S)	129.8790	2.233	4	129.8790	4.986	4	130.0822	1.781	11	127.4584	8.642	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:3:3:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C[6]-4:N-3:O-1:	N(CC[6a]3)(CC[6]O)(H)	C(C[6a]C[6a]2)3(NCH)	C(C[6]C[6]N[6]H)(NCH)(O)	N(CC[6a]3)(CC[6]O)(H)	C(C[6a]C[6a]2)3(NCH)	C(C[6]C[6]N[6]H)(NCH)(O)	121.8780	0.000	1	121.8780	0.000	1	121.8780	0.000	1	121.8780	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	124.7985	0.108	2	124.7985	0.012	2	124.7985	0.012	2	122.6660	4.435	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]2C)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]2C)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	121.2443	1.134	3	121.2443	1.286	3	121.2443	1.286	3	122.6660	4.435	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:4:3:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:N-3:	C-4:N-3:O-1:	N(CC[5a]C[6a]C)(CCO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(NCH)	C(CH3)(NCH)(O)	N(CC[5a]C[6a]C)(CCO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(NCH)	C(CH3)(NCH)(O)	124.5890	0.000	1	124.5890	0.000	1	124.5890	0.000	1	121.8935	14.531	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:3:4:3:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	C(CC3)(NCH)(O)	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	C(CC3)(NCH)(O)	119.1980	0.000	1	119.1980	0.000	1	119.1980	0.000	1	121.8935	14.531	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	2:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	O-2:N-3:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(OC[5])(NCH)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(OC[5])(NCH)(O)	122.4730	0.000	1	122.4730	0.000	1	121.3340	2.542	3	121.3340	2.542	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	2:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	O-2:N-3:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(OC[6])(NCH)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(OC[6])(NCH)(O)	122.0170	0.000	1	122.0170	0.000	1	121.3340	2.542	3	121.3340	2.542	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	2:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	O-2:N-3:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(OC[6a])(NCH)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(OC[6a])(NCH)(O)	119.5120	0.000	1	119.5120	0.000	1	121.3340	2.542	3	121.3340	2.542	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	2:4:3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-2:C-4:N-3:	N(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[6a])(CC3)(NCH)	N(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[6a])(CC3)(NCH)	124.7550	4.643	2	124.7550	21.556	2	124.7550	21.556	2	124.7550	21.556	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[5]H)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[5]H)(CH3)(NCH)(H)	C(NCH)(OC)(O)	122.2890	0.000	1	122.2890	0.000	1	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[5]O)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[5]O)(CH3)(NCH)(H)	C(NCH)(OC)(O)	121.4195	0.532	2	121.4195	0.284	2	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]O)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]O)(CH3)(NCH)(H)	C(NCH)(OC)(O)	120.7727	1.234	3	120.7727	1.522	3	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(NCH)(OC)(O)	121.4595	0.322	2	121.4595	0.104	2	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(NCH)(OC)(O)	118.4140	2.299	3	118.4140	5.287	3	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]O)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	120.8620	0.000	1	120.8620	0.000	1	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]O)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	120.0938	0.154	6	120.0938	0.024	6	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(NCH)(OC)(O)	119.4536	1.449	5	119.4536	2.100	5	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	120.8874	1.836	24	120.8874	3.369	24	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]O)(CHHS)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHS)(NCH)(H)	C(NCH)(OC)(O)	120.6548	1.114	4	120.6548	1.241	4	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]S)(CCCH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]S)(CCCH)(NCH)(H)	C(NCH)(OC)(O)	121.1690	0.000	1	121.1690	0.000	1	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5a]S)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5a]S)(CH3)(NCH)(H)	C(NCH)(OC)(O)	120.6210	0.000	1	120.6210	0.000	1	120.5662	2.582	53	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	C(NCH)(OC)(O)	120.8855	2.347	2	120.8855	5.508	2	121.6785	2.919	6	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(NCH)(OC)(O)	122.5485	0.866	2	122.5485	0.750	2	121.6785	2.919	6	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	C(NCH)(OC)(O)	123.2680	0.000	1	123.2680	0.000	1	121.6785	2.919	6	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C(NCH)(OC)(O)	119.9350	0.000	1	119.9350	0.000	1	121.6785	2.919	6	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6]CH)(COO)(H)	C(C[6]N[6]O[6])(CCHH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6]CH)(COO)(H)	C(C[6]N[6]O[6])(CCHH)(NCH)(H)	C(NCH)(OC)(O)	121.0770	0.000	1	121.0770	0.000	1	121.0770	0.000	1	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	C(NCH)(OC)(O)	121.8687	1.511	3	121.8687	2.282	3	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	C(NCH)(OC)(O)	119.9560	0.000	1	119.9560	0.000	1	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(NCH)(OC)(O)	121.0946	1.333	12	121.0946	1.776	12	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	C(NCH)(OC)(O)	120.1860	0.000	1	120.1860	0.000	1	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCO)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCO)(NCH)(H)	C(NCH)(OC)(O)	121.9080	0.000	1	121.9080	0.000	1	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCS)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCS)(NCH)(H)	C(NCH)(OC)(O)	118.4617	1.100	3	118.4617	1.210	3	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	121.6113	0.957	3	121.6113	0.915	3	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(NCH)(OC)(O)	121.5490	1.348	3	121.5490	1.816	3	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	120.0626	0.797	5	120.0626	0.636	5	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	C(NCH)(OC)(O)	120.7320	0.000	1	120.7320	0.000	1	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NCH)(H)	C(NCH)(OC)(O)	121.6890	0.000	1	121.6890	0.000	1	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	C(NCH)(OC)(O)	123.3470	0.000	1	123.3470	0.000	1	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(NCH)(OC)(O)	121.7190	0.158	2	121.7190	0.025	2	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	C(NCH)(OC)(O)	123.5130	1.749	2	123.5130	3.060	2	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(NCH)(OC)(O)	120.3464	1.423	5	120.3464	2.026	5	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CFHH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CFHH)(NCH)(H)	C(NCH)(OC)(O)	120.4860	0.000	1	120.4860	0.000	1	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)(OC)(O)	121.1684	0.934	5	121.1684	0.872	5	121.0052	2.085	50	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[3]-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[3]H)(COO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[3]H)(COO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C(NCH)(OC)(O)	121.5630	0.130	2	121.5630	0.017	2	121.5630	0.017	2	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(NCH)(OC)(O)	123.4392	2.312	16	123.4392	5.346	16	122.9298	6.001	19	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C(NCH)(OC)(O)	121.2230	0.000	1	121.2230	0.000	1	122.9298	6.001	19	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	C(NCH)(OC)(O)	119.7750	0.000	1	119.7750	0.000	1	122.9298	6.001	19	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	C(NCH)(OC)(O)	119.6420	0.000	1	119.6420	0.000	1	122.9298	6.001	19	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(NCH)(H)	C(NCH)(OC)(O)	127.5850	0.000	1	127.5850	0.000	1	122.8007	10.364	4	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	C(NCH)(OC)(O)	120.6010	0.000	1	120.6010	0.000	1	122.8007	10.364	4	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2N)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2N)(NCH)(H)	C(NCH)(OC)(O)	121.5085	0.159	2	121.5085	0.025	2	122.8007	10.364	4	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	N[3]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CN[3]CH)(COO)(H)	C(N[3]C[3]N[3])(CCHH)(NCH)(H)	C(NCH)(OC)(O)	N(CN[3]CH)(COO)(H)	C(N[3]C[3]N[3])(CCHH)(NCH)(H)	C(NCH)(OC)(O)	121.5200	0.000	1	121.5200	0.000	1	121.5200	0.000	1	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	N[5]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CBrCH)(NCH)(H)	C(NCH)(OC)(O)	N(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CBrCH)(NCH)(H)	C(NCH)(OC)(O)	121.1740	0.000	1	121.1740	0.000	1	121.1740	0.000	1	121.1979	3.546	137	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(CCH)(NCH)(O)	120.9545	1.152	2	120.9545	1.327	2	120.9545	1.327	2	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(NC[6]H)(NCH)(S)	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(NC[6]H)(NCH)(S)	125.0360	0.000	1	125.0360	0.000	1	125.0360	0.000	1	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:C-4:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	120.0983	1.287	3	120.0983	1.657	3	120.2378	1.183	4	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:C-4:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	120.6560	0.000	1	120.6560	0.000	1	120.2378	1.183	4	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	119.9580	0.000	1	119.9580	0.000	1	120.6915	1.076	2	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.4250	0.000	1	121.4250	0.000	1	120.6915	1.076	2	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:C[6]-4:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5]C[6]H)(CC[5a]O)(H)	C(C[5]N[5]O[5])(C[6]C[6]2H)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5]C[6]H)(CC[5a]O)(H)	C(C[5]N[5]O[5])(C[6]C[6]2H)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	121.5000	0.000	1	121.5000	0.000	1	121.5000	0.000	1	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(CH3)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(CH3)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	122.6923	1.489	4	122.6923	2.216	4	121.9162	1.403	28	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	121.7868	1.112	24	121.7868	1.236	24	121.9162	1.403	28	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.9583	1.485	7	121.9583	2.206	7	122.1711	2.253	8	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.6610	0.000	1	123.6610	0.000	1	122.1711	2.253	8	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CCH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CCH)(NCH)(O)	124.0970	0.000	1	124.0970	0.000	1	123.0360	1.051	11	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CNO)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CNO)(NCH)(O)	122.3260	0.000	1	122.3260	0.000	1	123.0360	1.051	11	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]OO)(NCH)(H)	C(CC[6a]C)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]OO)(NCH)(H)	C(CC[6a]C)(NCH)(O)	124.6840	0.000	1	124.6840	0.000	1	123.0360	1.051	11	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCH)(NCH)(O)	122.4580	0.703	6	122.4580	0.494	6	123.0360	1.051	11	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]O)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]O)(NCH)(O)	123.7705	0.781	2	123.7705	0.611	2	123.0360	1.051	11	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:S-1:	N(CC[6a]CH)(CCS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(COO)(NCH)(S)	N(CC[6a]CH)(CCS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(COO)(NCH)(S)	121.8040	0.286	2	121.8040	0.082	2	121.8040	0.082	2	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(C[5a]N[5a]O[5a])(NCH)(O)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(C[5a]N[5a]O[5a])(NCH)(O)	122.5910	0.000	1	122.5910	0.000	1	121.6828	1.679	17	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	123.1920	0.000	1	123.1920	0.000	1	121.6828	1.679	17	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	121.5216	1.292	15	121.5216	1.670	15	121.6828	1.679	17	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6a]CH)(CC[6]H)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	N(CC[6a]CH)(CC[6]H)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	124.2780	0.000	1	124.2780	0.000	1	124.0755	0.082	2	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6]-3:N-3:H-1:	N(CC[6a]CH)(CC[6]H)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	N(CC[6a]CH)(CC[6]H)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[6]C[6]2)(NCH)(H)	123.8730	0.000	1	123.8730	0.000	1	124.0755	0.082	2	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6]-3:N-3:O-1:	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6]C[6]2)(NCH)(O)	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6]C[6]2)(NCH)(O)	122.1120	0.482	2	122.1120	0.233	2	122.1120	0.233	2	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.8732	2.686	4	121.8732	7.217	4	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CBr3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CBr3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.3550	0.000	1	120.3550	0.000	1	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.5873	1.230	3	121.5873	1.513	3	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.7908	1.056	20	121.7908	1.116	20	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	121.3760	0.000	1	121.3760	0.000	1	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.9891	1.043	7	121.9891	1.088	7	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.1720	0.000	1	122.1720	0.000	1	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]HP)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]HP)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.0440	0.000	1	123.0440	0.000	1	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[5a,6a]N[6a])(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[5a,6a]N[6a])(NCH)(O)	123.0760	1.194	2	123.0760	1.425	2	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	123.9620	0.000	1	123.9620	0.000	1	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCl3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCl3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.0330	0.000	1	120.0330	0.000	1	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.6950	0.000	1	120.6950	0.000	1	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.2863	1.240	53	122.2863	1.537	53	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	122.6183	0.797	6	122.6183	0.636	6	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]O[6a])(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]O[6a])(NCH)(O)	120.8705	1.574	4	120.8705	2.478	4	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.9117	1.229	3	121.9117	1.509	3	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	123.4415	1.858	4	123.4415	3.451	4	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.0580	0.000	1	122.0580	0.000	1	122.1203	1.713	114	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]CH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(S)	N(CC[6a]CH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(S)	125.9770	0.684	2	125.9770	0.469	2	125.9770	0.469	2	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:H-1:	N(CC[6a]CH)(CHN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(H)	N(CC[6a]CH)(CHN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(H)	123.6320	0.000	1	123.6320	0.000	1	123.6320	0.000	1	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(NCH)2(O)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(NCH)2(O)	122.5505	0.609	2	122.5505	0.371	2	122.2762	1.448	27	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	122.2930	0.000	1	122.2930	0.000	1	122.2762	1.448	27	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)(NHO)(O)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)(NHO)(O)	122.8315	1.319	2	122.8315	1.739	2	122.2762	1.448	27	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)2(O)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)2(O)	122.1056	1.298	20	122.1056	1.684	20	122.2762	1.448	27	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[5a]C)(NCH)(O)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[5a]C)(NCH)(O)	123.7320	0.000	1	123.7320	0.000	1	122.2762	1.448	27	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	122.5560	0.000	1	122.5560	0.000	1	122.2762	1.448	27	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(NCH)2(S)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(NCH)2(S)	125.0190	0.426	4	125.0190	0.181	4	124.4907	0.804	9	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)2(S)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)2(S)	123.6340	0.193	4	123.6340	0.037	4	124.4907	0.804	9	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	C(NC[6a]H)(NCH)(S)	125.8040	0.000	1	125.8040	0.000	1	124.4907	0.804	9	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N[3]-3:N-3:O-1:	N(CC[6a]CH)(CN[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(N[3]C[3]2)(NCH)(O)	N(CC[6a]CH)(CN[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(N[3]C[3]2)(NCH)(O)	121.4160	0.000	1	121.4160	0.000	1	121.4160	0.000	1	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N[6,6]-3:N-3:O-1:	N(CC[6a]CH)(CN[6,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(N[6,6]C[3x6]O[6,6])(NCH)(O)	N(CC[6a]CH)(CN[6,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(N[6,6]C[3x6]O[6,6])(NCH)(O)	120.8325	0.230	2	120.8325	0.053	2	120.8325	0.053	2	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N[6]-3:N-3:O-1:	N(CC[6a]CH)(CN[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(N[6]C[6]N[6])(NCH)(O)	N(CC[6a]CH)(CN[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(N[6]C[6]N[6])(NCH)(O)	122.0525	1.152	4	122.0525	1.328	4	122.0525	1.328	4	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[3]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]C[3]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]C[3]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.7080	0.000	1	123.7080	0.000	1	123.7080	0.000	1	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:P-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HP)(CC[6a]O)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]HP)(CC[6a]O)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.1594	0.819	5	121.1594	0.671	5	121.1594	0.671	5	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:N-3:S-1:	N(CC[6a]HP)(CNS)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CC[6a]HP)(CNS)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	124.2610	0.000	1	124.2610	0.000	1	124.2610	0.000	1	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	N[5]-3:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CN[5]CH)(CNO)(H)	C(N[5]C[5]2)(CCHH)(NCH)(H)	C(NCH)2(O)	N(CN[5]CH)(CNO)(H)	C(N[5]C[5]2)(CCHH)(NCH)(H)	C(NCH)2(O)	132.2420	0.000	1	132.2420	0.000	1	132.2420	0.000	1	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:O-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(COO)(NCO)(H)	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(COO)(NCO)(H)	117.1590	0.000	1	117.1590	0.000	1	117.1590	0.000	1	122.2225	2.487	249	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-3:N-3:O-2:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(C[5]C[5]2)(NCH)(OH)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(C[5]C[5]2)(NCH)(OH)	124.7140	0.000	1	124.7140	0.000	1	124.7140	0.000	1	124.9763	0.904	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:S-2:	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)2(SC)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)2(SC)	124.6625	1.310	4	124.6625	1.715	4	125.0091	1.022	8	124.9763	0.904	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:S-2:	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)2(SRu)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)2(SRu)	125.3558	0.590	4	125.3558	0.348	4	125.0091	1.022	8	124.9763	0.904	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:C-3:N-3:	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCH)(COO)(NCH)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCH)(COO)(NCH)	125.0600	0.000	1	125.0600	0.000	1	125.0600	0.000	1	126.1970	1.022	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]CH)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)2	N(CC[6a]CH)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)2	126.4812	0.908	4	126.4812	0.824	4	126.4812	0.824	4	126.1970	1.022	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:4:3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:C-4:N-3:	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CN[5]C)(CH3)(NCH)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CN[5]C)(CH3)(NCH)	122.7600	0.000	1	122.7600	0.000	1	122.7600	0.000	1	126.1490	22.971	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:4:3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:	N(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(CBCH)(NCH)	N(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(CBCH)(NCH)	129.5380	0.000	1	129.5380	0.000	1	129.5380	0.000	1	126.1490	22.971	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]H)(CCHH)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]H)(CCHH)(NCH)(H)	C(CCCN)(NCH)(O)	123.7030	0.000	1	123.7030	0.000	1	122.6479	1.906	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(CCHN)(NCH)(O)	123.2364	0.637	5	123.2364	0.405	5	122.6479	1.906	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(CCHN)(NCH)(O)	121.8402	1.027	6	121.8402	1.055	6	122.6479	1.906	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CN[5]O)(CHHO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CN[5]O)(CHHO)(NCH)(H)	C(CCHN)(NCH)(O)	120.7520	0.000	1	120.7520	0.000	1	122.6479	1.906	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CN[6]O)(CCHH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CN[6]O)(CCHH)(NCH)(H)	C(CCHN)(NCH)(O)	125.3920	0.000	1	125.3920	0.000	1	122.6479	1.906	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-3:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]CH)(CC[5]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5]CH)(CC[5]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	120.5677	1.351	3	120.5677	1.826	3	120.5677	1.826	3	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CC3)(NCH)(O)	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CC3)(NCH)(O)	121.7995	0.426	2	121.7995	0.182	2	122.0732	1.657	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CCHH)(NCH)(O)	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CCHH)(NCH)(O)	121.6835	1.362	4	121.6835	1.856	4	122.0732	1.657	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C(CCHN)(NCH)(O)	124.1085	0.985	2	124.1085	0.970	2	122.0732	1.657	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	123.4320	0.000	1	123.4320	0.000	1	122.0732	1.657	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	C(CCHN)(NCH)(O)	120.5740	0.000	1	120.5740	0.000	1	122.0732	1.657	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C(CCHN)(NCH)(O)	121.3513	0.057	3	121.3513	0.003	3	122.0732	1.657	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	122.4150	0.000	1	122.4150	0.000	1	122.0732	1.657	14	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5a]CH)(CC[5]O)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[5a]CH)(CC[5]O)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	121.9486	0.872	5	121.9486	0.761	5	121.9486	0.761	5	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CC3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CC3)(NCH)(O)	122.5985	1.076	2	122.5985	1.157	2	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CC[6a]CO)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CC[6a]CO)(NCH)(O)	121.2600	0.000	1	121.2600	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CHHN)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CHHN)(NCH)(O)	120.1590	0.000	1	120.1590	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	C(CH3)(NCH)(O)	120.0210	0.000	1	120.0210	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCHH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CCHH)(NCH)(O)	122.9215	1.124	4	122.9215	1.264	4	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CH3)(NCH)(O)	123.6407	0.814	3	123.6407	0.662	3	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC3)(NCH)(O)	121.9350	0.000	1	121.9350	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6]HH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6]HH)(NCH)(O)	124.0170	0.000	1	124.0170	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HH)(NCH)(O)	124.0230	0.000	1	124.0230	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CH3)(NCH)(O)	122.6384	0.512	8	122.6384	0.262	8	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(CBrCC)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(CBrCC)(NCH)(O)	120.7360	0.000	1	120.7360	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(CCHH)(NCH)(O)	123.3680	0.000	1	123.3680	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(CCHN)(NCH)(O)	122.9040	0.000	1	122.9040	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(CC[6a]3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(CC[6a]3)(NCH)(O)	123.6845	4.472	2	123.6845	20.003	2	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CClHH)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CClHH)(NCH)(H)	C(CH3)(NCH)(O)	121.7630	0.000	1	121.7630	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	C(CH3)(NCH)(O)	121.6490	0.000	1	121.6490	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC3)(NCH)(O)	120.2500	0.470	2	120.2500	0.220	2	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCCH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCCH)(NCH)(O)	122.8242	0.940	5	122.8242	0.884	5	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCCN)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCCN)(NCH)(O)	122.2233	2.468	3	122.2233	6.091	3	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCFF)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCFF)(NCH)(O)	123.7890	0.723	2	123.7890	0.522	2	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCFH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCFH)(NCH)(O)	122.7060	0.750	2	122.7060	0.562	2	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	123.6493	1.048	3	123.6493	1.098	3	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCHO)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCHO)(NCH)(O)	125.0480	0.031	2	125.0480	0.001	2	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCHS)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCHS)(NCH)(O)	122.3393	2.206	3	122.3393	4.868	3	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[5]HH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[5]HH)(NCH)(O)	121.5655	1.432	2	121.5655	2.050	2	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[5a]HH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[5a]HH)(NCH)(O)	125.7920	0.000	1	125.7920	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6]FF)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6]FF)(NCH)(O)	122.6130	0.000	1	122.6130	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]3)(NCH)(O)	122.0950	0.000	1	122.0950	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]CH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]CH)(NCH)(O)	124.9430	0.000	1	124.9430	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]CO)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]CO)(NCH)(O)	120.7110	0.000	1	120.7110	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CH3)(NCH)(O)	120.7964	0.626	5	120.7964	0.392	5	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CHHN)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CHHN)(NCH)(O)	120.8787	1.726	3	120.8787	2.978	3	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CHHS)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CHHS)(NCH)(O)	122.9440	1.305	2	122.9440	1.704	2	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(CC[5]CH)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(CC[5]CH)(NCH)(O)	124.4890	0.598	2	124.4890	0.358	2	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCH)(H)	C(CH3)(NCH)(O)	121.9350	0.000	1	121.9350	0.000	1	122.5439	2.589	72	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[3]C[3]2C)(NCH)(O)	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[3]C[3]2C)(NCH)(O)	122.0710	0.624	4	122.0710	0.390	4	122.3152	1.002	9	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[3]C[3]2H)(NCH)(O)	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[3]C[3]2H)(NCH)(O)	122.1785	1.185	4	122.1785	1.403	4	122.3152	1.002	9	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[3]C[3]2C)(NCH)(O)	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[3]C[3]2C)(NCH)(O)	123.8390	0.000	1	123.8390	0.000	1	122.3152	1.002	9	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[4,5]-4:N-3:O-1:	N(CC[6a]CH)(CC[4,5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[4,5]C[4,5,5]2H)(NCH)(O)	N(CC[6a]CH)(CC[4,5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[4,5]C[4,5,5]2H)(NCH)(O)	121.9760	0.000	1	121.9760	0.000	1	121.9760	0.000	1	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[4,6]-4:N-3:O-1:	N(CC[6a]CH)(CC[4,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[4,6]C[4,6]2O[6])(NCH)(O)	N(CC[6a]CH)(CC[4,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[4,6]C[4,6]2O[6])(NCH)(O)	122.1088	0.764	4	122.1088	0.584	4	122.1088	0.584	4	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[4]-4:N-3:O-1:	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[4]C[4]2F)(NCH)(O)	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[4]C[4]2F)(NCH)(O)	122.5350	0.000	1	122.5350	0.000	1	122.9000	0.306	4	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[4]-4:N-3:O-1:	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[4]C[4]N[4]H)(NCH)(O)	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[4]C[4]N[4]H)(NCH)(O)	123.3670	0.000	1	123.3670	0.000	1	122.9000	0.306	4	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[4]-4:N-3:O-1:	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[4]C[4,6]C[4]H)(NCH)(O)	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[4]C[4,6]C[4]H)(NCH)(O)	123.3790	0.000	1	123.3790	0.000	1	122.9000	0.306	4	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[4]-4:N-3:O-1:	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[4]C[4]2H)(NCH)(O)	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[4]C[4]2H)(NCH)(O)	122.3190	0.000	1	122.3190	0.000	1	122.9000	0.306	4	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5,6]-4:N-3:O-1:	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(C[5,6]N[5,6]C[5]C[6])(NCH)(O)	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(C[5,6]N[5,6]C[5]C[6])(NCH)(O)	124.0255	0.376	4	124.0255	0.141	4	123.8446	0.270	5	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5,6]-4:N-3:O-1:	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6]N[5])(NCH)(O)	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6]N[5])(NCH)(O)	123.1210	0.000	1	123.1210	0.000	1	123.8446	0.270	5	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(C[5]C[5]N[5]C)(NCH)(O)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(C[5]C[5]N[5]C)(NCH)(O)	122.1603	1.426	4	122.1603	2.034	4	124.5097	22.098	10	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	129.8193	5.734	3	129.8193	32.883	3	124.5097	22.098	10	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5]C[5]2Co)(NCH)(O)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5]C[5]2Co)(NCH)(O)	120.5420	0.000	1	120.5420	0.000	1	124.5097	22.098	10	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5]C[6a]C[5]2)(NCH)(O)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5]C[6a]C[5]2)(NCH)(O)	122.4130	0.000	1	122.4130	0.000	1	124.5097	22.098	10	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5]N[5,6]C[5]H)(NCH)(O)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5]N[5,6]C[5]H)(NCH)(O)	124.0430	0.000	1	124.0430	0.000	1	124.5097	22.098	10	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:N-3:S-1:	N(CC[6a]CH)(CC[5]S)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(S)	N(CC[6a]CH)(CC[5]S)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5]C[5]N[5]H)(NCH)(S)	124.2140	0.000	1	124.2140	0.000	1	124.2140	0.000	1	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6,6]-4:N-3:O-1:	N(CC[6a]CH)(CC[6,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6,6]C[6,6]C[6]2)(NCH)(O)	N(CC[6a]CH)(CC[6,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6,6]C[6,6]C[6]2)(NCH)(O)	121.6670	0.000	1	121.6670	0.000	1	121.6670	0.000	1	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	121.1236	0.820	5	121.1236	0.672	5	121.7560	1.689	7	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	123.3370	0.668	2	123.3370	0.446	2	121.7560	1.689	7	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[5]H)(CCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C(CF3)(NCH)(O)	N(CC[6a]C[5]H)(CCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C(CF3)(NCH)(O)	123.2655	0.008	2	123.2655	0.000	2	123.2655	0.000	2	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	C(CF3)(NCH)(O)	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	C(CF3)(NCH)(O)	122.2310	0.000	1	122.2310	0.000	1	122.2310	0.000	1	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:P-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HP)(CCO)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]HP)(CCO)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	C(CCHN)(NCH)(O)	121.6500	0.033	2	121.6500	0.001	2	121.6500	0.001	2	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:O-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CHHO)(NCO)(H)	C(CCHH)(NCO)(H)	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CHHO)(NCO)(H)	C(CCHH)(NCO)(H)	120.6580	0.000	1	120.6580	0.000	1	119.8920	1.174	2	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:O-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CHHO)(NCO)(H)	C(CF3)(NCO)(H)	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CHHO)(NCO)(H)	C(CF3)(NCO)(H)	119.1260	0.000	1	119.1260	0.000	1	119.8920	1.174	2	122.5343	3.522	157	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:2:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:N-2:	N(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC3)(NCH)(NC)	N(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC3)(NCH)(NC)	131.1470	0.000	1	131.1470	0.000	1	131.1470	0.000	1	131.1470	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CH3)(CCC)(NCH)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CH3)(CCC)(NCH)	127.4540	0.000	1	127.4540	0.000	1	127.0493	0.805	3	125.4769	11.528	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CH3)(CCH)(NCH)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CH3)(CCH)(NCH)	126.8470	1.168	2	126.8470	1.365	2	127.0493	0.805	3	125.4769	11.528	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:N-3:	N(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC3)(NCH)2	N(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC3)(NCH)2	129.6775	1.675	2	129.6775	2.806	2	129.6775	2.806	2	125.4769	11.528	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:3:	C-4:C-3:O-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:	N(CC[6a]CH)(CCC)(O)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CCHH)(COO)(NCO)	N(CC[6a]CH)(CCC)(O)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CCHH)(COO)(NCO)	122.1972	0.832	4	122.1972	0.692	4	122.1972	0.692	4	125.4769	11.528	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:2:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:C-2:	N-3:O-2:O-1:	N(CC[6a]CC)(COO)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	C(NCH)(OC)(O)	N(CC[6a]CC)(COO)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	C(NCH)(OC)(O)	123.3670	0.000	1	123.3670	0.000	1	123.3670	0.000	1	123.3670	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:3:3:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC[6a]CC)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C(NCH)(OC)(O)	N(CC[6a]CC)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C(NCH)(OC)(O)	124.4135	2.029	2	124.4135	4.116	2	124.4135	4.116	2	124.4135	4.116	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:C-4:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CN[5]O)(CH3)2(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CN[5]O)(CH3)2(NCH)	C(NCH)(OC)(O)	121.9360	0.000	1	121.9360	0.000	1	121.9360	0.000	1	122.5337	2.336	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:2:1:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:N-3:	N-3:O-2:O-1:	N(CC[5a]CC)(COO)(H)	C(C[5a]N[5a]2)(CH3)2(NCH)	C(NCH)(OC)(O)	N(CC[5a]CC)(COO)(H)	C(C[5a]N[5a]2)(CH3)2(NCH)	C(NCH)(OC)(O)	125.1250	0.000	1	125.1250	0.000	1	125.1250	0.000	1	122.5337	2.336	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:O-2:O-1:	N(CC[6a]CC)(COO)(H)	C(C[6a]N[6a]2)(CH3)2(NCH)	C(NCH)(OC)(O)	N(CC[6a]CC)(COO)(H)	C(C[6a]N[6a]2)(CH3)2(NCH)	C(NCH)(OC)(O)	121.8803	1.272	4	121.8803	1.617	4	121.8803	1.617	4	122.5337	2.336	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:P-4:C-4:N-3:	N-3:O-2:O-1:	N(CC[6a]CP)(COO)(H)	C(C[6a]C[6a]2)(PCOO)(CH3)(NCH)	C(NCH)(OC)(O)	N(CC[6a]CP)(COO)(H)	C(C[6a]C[6a]2)(PCOO)(CH3)(NCH)	C(NCH)(OC)(O)	123.1540	0.000	1	123.1540	0.000	1	123.1540	0.000	1	122.5337	2.336	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C[5a]-3:N-3:O-1:	N(CC[6a]CC)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(C[5a]C[5a]S[5a])(NCH)(O)	N(CC[6a]CC)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(C[5a]C[5a]S[5a])(NCH)(O)	129.2230	0.000	1	129.2230	0.000	1	124.5122	10.254	5	124.9743	6.199	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C[5a]-3:N-3:O-1:	N(CC[6a]CC)(CC[5a]O)(H)	C(C[6a]N[6a]2)(CH3)2(NCH)	C(C[5a]N[5a]O[5a])(NCH)(O)	N(CC[6a]CC)(CC[5a]O)(H)	C(C[6a]N[6a]2)(CH3)2(NCH)	C(C[5a]N[5a]O[5a])(NCH)(O)	123.3345	2.104	4	123.3345	4.425	4	124.5122	10.254	5	124.9743	6.199	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:N-3:H-1:	N(CC[6a]CC)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(C[6a]C[6a]2)(NCH)(H)	N(CC[6a]CC)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(C[6a]C[6a]2)(NCH)(H)	125.8850	0.000	1	125.8850	0.000	1	125.8850	0.000	1	124.9743	6.199	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(CH3)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(CH3)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	129.7500	0.000	1	129.7500	0.000	1	127.3476	3.509	7	124.9743	6.199	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(C[6a]C[6a]2)(NCH)(O)	127.7125	2.939	2	127.7125	8.640	2	127.3476	3.509	7	124.9743	6.199	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	C(C[6a]C[6a,6a]C[6a])(NCH)(O)	127.5350	0.000	1	127.5350	0.000	1	127.3476	3.509	7	124.9743	6.199	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	C(C[6a]C[6a]2)(NCH)(O)	126.2410	1.155	3	126.2410	1.334	3	127.3476	3.509	7	124.9743	6.199	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC[6a]CC)(CNO)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(NCH)(NHN)(O)	N(CC[6a]CC)(CNO)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(NCH)(NHN)(O)	123.6830	1.604	3	123.6830	2.573	3	123.4530	1.094	10	124.9743	6.199	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC[6a]CC)(CNO)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(NC[6a]H)(NCH)(O)	N(CC[6a]CC)(CNO)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(NC[6a]H)(NCH)(O)	123.3544	0.863	7	123.3544	0.745	7	123.4530	1.094	10	124.9743	6.199	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-3:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CN[5]O)(CH3)2(NCH)	C(CC3)(NCH)(O)	N(CC3)(CCO)(H)	C(CN[5]O)(CH3)2(NCH)	C(CC3)(NCH)(O)	121.3130	0.000	1	121.3130	0.000	1	121.5655	0.128	2	124.3318	2.909	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-3:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CN[5]O)(CH3)2(NCH)	C(CCHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CN[5]O)(CH3)2(NCH)	C(CCHN)(NCH)(O)	121.8180	0.000	1	121.8180	0.000	1	121.5655	0.128	2	124.3318	2.909	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[6]-3:C-4:C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[6]CC)(CC[5]O)(H)	C(C[6]N[6]O[6])(CH3)2(NCH)	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[6]CC)(CC[5]O)(H)	C(C[6]N[6]O[6])(CH3)2(NCH)	C(C[5]C[5]N[5]H)(NCH)(O)	127.6000	0.000	1	127.6000	0.000	1	127.6000	0.000	1	124.3318	2.909	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C(CF3)(NCH)(O)	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C(CF3)(NCH)(O)	125.1325	1.037	2	125.1325	1.076	2	124.5834	0.665	9	124.3318	2.909	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NCH)	C(CHHN)(NCH)(O)	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NCH)	C(CHHN)(NCH)(O)	124.2025	0.427	4	124.2025	0.182	4	124.5834	0.665	9	124.3318	2.909	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	C(CCHH)(NCH)(O)	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	C(CCHH)(NCH)(O)	123.6070	0.000	1	123.6070	0.000	1	124.5834	0.665	9	124.3318	2.909	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	C(CN[5]CH)(NCH)(O)	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	C(CN[5]CH)(NCH)(O)	125.2845	0.759	2	125.2845	0.576	2	124.5834	0.665	9	124.3318	2.909	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:2:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-2:N-2:N-3:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NC[3])2(NCH)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NC[3])2(NCH)	124.0930	0.000	1	124.0930	0.000	1	124.0930	0.000	1	124.0930	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-2:N-3:H-1:	N(CCHH)(CHN)(H)	C(CC[5a]HO)(NCH)(H)2	C(NC[5a])(NCH)(H)	N(CCHH)(CHN)(H)	C(CC[5a]HO)(NCH)(H)2	C(NC[5a])(NCH)(H)	124.9735	1.463	2	124.9735	2.140	2	124.9735	2.140	2	122.0863	3.822	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(OC[5])(NCH)(O)	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(OC[5])(NCH)(O)	119.8845	0.989	2	119.8845	0.979	2	121.7976	3.147	20	122.0863	3.822	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(OC[6a])(NCH)(O)	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(OC[6a])(NCH)(O)	121.4308	0.639	9	121.4308	0.409	9	121.7976	3.147	20	122.0863	3.822	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)(COO)(H)	C(CCHN)(NCH)(H)2	C(ON[5])(NCH)(O)	N(CCHH)(COO)(H)	C(CCHN)(NCH)(H)2	C(ON[5])(NCH)(O)	122.2390	0.000	1	122.2390	0.000	1	121.7976	3.147	20	122.0863	3.822	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)(COO)(H)	C(CH3)(NCH)(H)2	C(OC[6a])(NCH)(O)	N(CCHH)(COO)(H)	C(CH3)(NCH)(H)2	C(OC[6a])(NCH)(O)	121.9910	1.103	2	121.9910	1.217	2	121.7976	3.147	20	122.0863	3.822	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)(COO)(H)	C(CHHN)(NCH)(H)2	C(OC[6])(NCH)(O)	N(CCHH)(COO)(H)	C(CHHN)(NCH)(H)2	C(OC[6])(NCH)(O)	121.0820	0.705	4	121.0820	0.497	4	121.7976	3.147	20	122.0863	3.822	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)(COO)(H)	C(CHHO)(NCH)(H)2	C(OC[6])(NCH)(O)	N(CCHH)(COO)(H)	C(CHHO)(NCH)(H)2	C(OC[6])(NCH)(O)	126.3780	0.153	2	126.3780	0.023	2	121.7976	3.147	20	122.0863	3.822	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-2:C-3:N-3:	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	C(NC[6a])(CNN)(NCH)	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	C(NC[6a])(CNN)(NCH)	122.0170	1.667	2	122.0170	2.780	2	122.0170	2.780	2	123.0003	4.291	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-2:N-3:N-3:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NC[6a])(NCC)(NCH)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NC[6a])(NCC)(NCH)	124.9670	0.000	1	124.9670	0.000	1	124.9670	0.000	1	123.0003	4.291	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	2:4:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-2:C-4:N-3:	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	C(NC[6a])(CC3)(NCH)	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	C(NC[6a])(CC3)(NCH)	127.6640	0.530	2	127.6640	0.281	2	127.6640	0.281	2	127.6640	0.281	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CCHH)(CHO)(H)	C(CC[5]HH)(NCH)(H)2	C(NCH)(H)(O)	N(CCHH)(CHO)(H)	C(CC[5]HH)(NCH)(H)2	C(NCH)(H)(O)	123.4747	1.640	3	123.4747	2.689	3	122.8406	1.345	7	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CCHH)(CHO)(H)	C(CC[6a]CO)(NCH)(H)2	C(NCH)(H)(O)	N(CCHH)(CHO)(H)	C(CC[6a]CO)(NCH)(H)2	C(NCH)(H)(O)	122.6335	0.296	2	122.6335	0.088	2	122.8406	1.345	7	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CCHH)(CHO)(H)	C(CF3)(NCH)(H)2	C(NCH)(H)(O)	N(CCHH)(CHO)(H)	C(CF3)(NCH)(H)2	C(NCH)(H)(O)	121.7760	0.000	1	121.7760	0.000	1	122.8406	1.345	7	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CCHH)(CHO)(H)	C(CHHN)(NCH)(H)2	C(NCH)(H)(O)	N(CCHH)(CHO)(H)	C(CHHN)(NCH)(H)2	C(NCH)(H)(O)	122.4170	0.000	1	122.4170	0.000	1	122.8406	1.345	7	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(COO)(H)	C(CC3)(NCH)(H)2	C(NCH)(O)2	N(CCHH)(COO)(H)	C(CC3)(NCH)(H)2	C(NCH)(O)2	124.2530	0.000	1	124.2530	0.000	1	124.0796	0.911	5	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(O)2	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(O)2	124.5780	0.000	1	124.5780	0.000	1	124.0796	0.911	5	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(COO)(H)	C(CCHO)(NCH)(H)2	C(NCH)(O)2	N(CCHH)(COO)(H)	C(CCHO)(NCH)(H)2	C(NCH)(O)2	125.3200	0.000	1	125.3200	0.000	1	124.0796	0.911	5	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(COO)(H)	C(CHHN)(NCH)(H)2	C(NCH)(O)2	N(CCHH)(COO)(H)	C(CHHN)(NCH)(H)2	C(NCH)(O)2	123.1235	0.016	2	123.1235	0.000	2	124.0796	0.911	5	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-1:S-1:	N(CCHH)(CSS)(H)	C(CHHN)(NCH)(H)2	C(NCH)(S)2	N(CCHH)(CSS)(H)	C(CHHN)(NCH)(H)2	C(NCH)(S)2	127.5570	0.000	1	127.5570	0.000	1	127.5570	0.000	1	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,5]-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CC[5,5]HH)(COO)(H)	C(C[5,5]N[5,5]C[5]2)(NCH)(H)2	C(NCH)(O)2	N(CC[5,5]HH)(COO)(H)	C(C[5,5]N[5,5]C[5]2)(NCH)(H)2	C(NCH)(O)2	124.6385	1.073	4	124.6385	1.152	4	124.6385	1.152	4	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(NCH)(O)2	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(NCH)(O)2	123.5720	0.000	1	123.5720	0.000	1	123.5720	0.000	1	123.8869	2.285	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-2:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NH)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NH)(O)	122.6250	0.000	1	122.6250	0.000	1	122.6946	0.188	7	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-2:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NS)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NS)(O)	123.1345	0.216	2	123.1345	0.047	2	122.6946	0.188	7	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-2:O-1:	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	C(NCH)(NC)(O)	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	C(NCH)(NC)(O)	122.1955	0.260	2	122.1955	0.067	2	122.6946	0.188	7	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-2:O-1:	N(CCHH)(CNO)(H)	C(CC[6a]2H)(NCH)(H)2	C(NCH)(NN)(O)	N(CCHH)(CNO)(H)	C(CC[6a]2H)(NCH)(H)2	C(NCH)(NN)(O)	122.5560	0.000	1	122.5560	0.000	1	122.6946	0.188	7	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-2:O-1:	N(CCHH)(CNO)(H)	C(CC[6a]HH)(NCH)(H)2	C(NCH)(NN)(O)	N(CCHH)(CNO)(H)	C(CC[6a]HH)(NCH)(H)2	C(NCH)(NN)(O)	123.0210	0.000	1	123.0210	0.000	1	122.6946	0.188	7	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-2:S-1:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NC)(S)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NC)(S)	125.4630	0.000	1	125.4630	0.000	1	124.9465	0.534	2	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-2:S-1:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NN)(S)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NN)(S)	124.4300	0.000	1	124.4300	0.000	1	124.9465	0.534	2	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CCCH)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CCCH)(NCH)(H)2	C(NCH)(OC)(O)	122.7133	0.926	4	122.7133	0.857	4	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(OC)(O)	122.4668	1.349	12	122.4668	1.819	12	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(ON)(O)	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(ON)(O)	121.9800	0.668	2	121.9800	0.446	2	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CC[5,6]HH)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CC[5,6]HH)(NCH)(H)2	C(NCH)(OC)(O)	122.3555	0.235	2	122.3555	0.055	2	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CC[5]HH)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CC[5]HH)(NCH)(H)2	C(NCH)(OC)(O)	121.4950	0.677	2	121.4950	0.459	2	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CC[5a]HH)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CC[5a]HH)(NCH)(H)2	C(NCH)(OC)(O)	121.9742	1.432	9	121.9742	2.052	9	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CC[6a]CO)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CC[6a]CO)(NCH)(H)2	C(NCH)(OC)(O)	121.9380	1.168	2	121.9380	1.365	2	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CC[6a]HO)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CC[6a]HO)(NCH)(H)2	C(NCH)(OC)(O)	121.1940	0.000	1	121.1940	0.000	1	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CHHN)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CHHN)(NCH)(H)2	C(NCH)(OC)(O)	121.6546	1.141	11	121.6546	1.301	11	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CHHO)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CHHO)(NCH)(H)2	C(NCH)(OC)(O)	120.7925	0.240	2	120.7925	0.057	2	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CHHS)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CHHS)(NCH)(H)2	C(NCH)(OC)(O)	120.9090	0.000	1	120.9090	0.000	1	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CN[5]HH)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CN[5]HH)(NCH)(H)2	C(NCH)(OC)(O)	122.1714	1.037	5	122.1714	1.074	5	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CN[5]HH)(NCH)(H)2	C(NCH)(OPt)(O)	N(CCHH)(COO)(H)	C(CN[5]HH)(NCH)(H)2	C(NCH)(OPt)(O)	122.5300	0.440	5	122.5300	0.193	5	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CN[5a]CC)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CN[5a]CC)(NCH)(H)2	C(NCH)(OC)(O)	121.1762	0.342	5	121.1762	0.117	5	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CN[5a]HH)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CN[5a]HH)(NCH)(H)2	C(NCH)(OC)(O)	123.2990	0.000	1	123.2990	0.000	1	122.0052	1.239	64	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:O-1:	N(CCHH)(COS)(H)	C(CCHH)(NCH)(H)2	C(NCH)(SC)(O)	N(CCHH)(COS)(H)	C(CCHH)(NCH)(H)2	C(NCH)(SC)(O)	120.0290	0.000	1	120.0290	0.000	1	120.0290	0.000	1	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:S-1:	N(CCHH)(CSS)(H)	C(CC[5a]HH)(NCH)(H)2	C(NCH)(SC)(S)	N(CCHH)(CSS)(H)	C(CC[5a]HH)(NCH)(H)2	C(NCH)(SC)(S)	124.3690	0.000	1	124.3690	0.000	1	124.3690	0.000	1	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[4]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[4]HH)(COO)(H)	C(C[4]C[4,6]C[4]H)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[4]HH)(COO)(H)	C(C[4]C[4,6]C[4]H)(NCH)(H)2	C(NCH)(OC)(O)	120.2630	0.000	1	120.2630	0.000	1	120.8800	0.761	2	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[4]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[4]HH)(COO)(H)	C(C[4]C[4]2H)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[4]HH)(COO)(H)	C(C[4]C[4]2H)(NCH)(H)2	C(NCH)(OC)(O)	121.4970	0.000	1	121.4970	0.000	1	120.8800	0.761	2	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]HH)(COO)(H)	C(C[5]C[5,5]C[5]H)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[5]HH)(COO)(H)	C(C[5]C[5,5]C[5]H)(NCH)(H)2	C(NCH)(OC)(O)	121.6980	0.000	1	121.6980	0.000	1	122.7637	1.607	9	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2C)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2C)(NCH)(H)2	C(NCH)(OC)(O)	123.4510	1.054	3	123.4510	1.111	3	122.7637	1.607	9	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2H)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2H)(NCH)(H)2	C(NCH)(OC)(O)	122.8330	1.914	3	122.8330	3.664	3	122.7637	1.607	9	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]HH)(COO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	C(NCH)(OC)(O)	122.1615	0.111	2	122.1615	0.012	2	122.7637	1.607	9	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[6,6]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6,6]HH)(COO)(H)	C(C[6,6]C[6,6]C[6]2)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[6,6]HH)(COO)(H)	C(C[6,6]C[6,6]C[6]2)(NCH)(H)2	C(NCH)(OC)(O)	122.7470	0.000	1	122.7470	0.000	1	122.7470	0.000	1	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(NCH)(OC)(O)	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(NCH)(OC)(O)	123.3438	1.388	9	123.3438	1.926	9	123.3438	1.926	9	122.3017	1.629	96	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-2:N-2:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NH)(NN)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NH)(NN)	120.9840	0.000	1	120.9840	0.000	1	120.9840	0.000	1	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-2:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NN)(SS)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NN)(SS)	123.5130	0.996	2	123.5130	0.991	2	123.5130	0.991	2	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-2:	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(OCo)2	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(OCo)2	122.0150	0.000	1	122.0150	0.000	1	122.0150	0.000	1	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)(SPt)(NC)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)(SPt)(NC)	124.3150	0.000	1	124.3150	0.000	1	123.6177	2.688	30	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SCo)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SCo)(NN)	123.4500	0.000	1	123.4500	0.000	1	123.6177	2.688	30	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SCu)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SCu)(NN)	123.1707	0.144	3	123.1707	0.021	3	123.6177	2.688	30	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SMn)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SMn)(NN)	125.6810	0.000	1	125.6810	0.000	1	123.6177	2.688	30	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SNi)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SNi)(NN)	121.3697	0.449	3	121.3697	0.202	3	123.6177	2.688	30	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SPd)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SPd)(NN)	123.3880	0.760	3	123.3880	0.578	3	123.6177	2.688	30	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SPt)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SPt)(NN)	122.8593	1.014	3	122.8593	1.029	3	123.6177	2.688	30	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SRu)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SRu)(NN)	123.9685	0.598	2	123.9685	0.357	2	123.6177	2.688	30	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SSn)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SSn)(NN)	124.3503	3.343	3	124.3503	11.178	3	123.6177	2.688	30	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SZn)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SZn)(NN)	124.1733	1.640	10	124.1733	2.690	10	123.6177	2.688	30	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)(CSS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SCo)2	N(CCHH)(CSS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SCo)2	119.1020	0.000	1	119.1020	0.000	1	119.1020	0.000	1	123.3616	3.134	35	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-2:N-3:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]H)(NC[5a])(NCH)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]H)(NC[5a])(NCH)	127.3270	0.000	1	127.3270	0.000	1	127.3270	0.000	1	127.3270	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	C(CCC)(NCH)(H)	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	C(CCC)(NCH)(H)	123.5165	0.688	4	123.5165	0.473	4	123.7776	1.542	16	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	C(CC[6]N)(NCH)(H)	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	C(CC[6]N)(NCH)(H)	123.2220	0.000	1	123.2220	0.000	1	123.7776	1.542	16	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	C(CC[6a]C)(NCH)(H)	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	C(CC[6a]C)(NCH)(H)	123.5860	0.892	2	123.5860	0.796	2	123.7776	1.542	16	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	C(CC[6a]N)(NCH)(H)	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	C(CC[6a]N)(NCH)(H)	125.1260	0.000	1	125.1260	0.000	1	123.7776	1.542	16	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(H)	C(CC[5a]HH)(NCH)(H)2	C(CCC)(NCH)(H)	N(CCHH)(CCH)(H)	C(CC[5a]HH)(NCH)(H)2	C(CCC)(NCH)(H)	123.7500	0.643	2	123.7500	0.414	2	123.7776	1.542	16	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(H)	C(CC[6a]HH)(NCH)(H)2	C(CCC)(NCH)(H)	N(CCHH)(CCH)(H)	C(CC[6a]HH)(NCH)(H)2	C(CCC)(NCH)(H)	124.3900	0.100	3	124.3900	0.010	3	123.7776	1.542	16	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(H)	C(CHHN)(NCH)(H)2	C(CCC)(NCH)(H)	N(CCHH)(CCH)(H)	C(CHHN)(NCH)(H)2	C(CCC)(NCH)(H)	120.4640	0.000	1	120.4640	0.000	1	123.7776	1.542	16	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(H)	C(CHHN)(NCH)(H)2	C(CCH)(NCH)(H)	N(CCHH)(CCH)(H)	C(CHHN)(NCH)(H)2	C(CCH)(NCH)(H)	124.8605	1.887	2	124.8605	3.562	2	123.7776	1.542	16	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC3)(NCH)(H)2	C(CCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC3)(NCH)(H)2	C(CCN)(NCH)(O)	124.1545	0.237	2	124.1545	0.056	2	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCCH)(NCH)(H)2	C(CCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCCH)(NCH)(H)2	C(CCH)(NCH)(O)	123.1855	1.214	2	123.1855	1.474	2	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCC)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCC)(NCH)(O)	122.1345	0.849	2	122.1345	0.721	2	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCH)(NCH)(O)	121.9400	1.437	5	121.9400	2.064	5	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[5]H)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[5]H)(NCH)(O)	121.3020	0.516	2	121.3020	0.266	2	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CNO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CNO)(NCH)(O)	122.5981	0.936	7	122.5981	0.876	7	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHO)(NCH)(H)2	C(CCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHO)(NCH)(H)2	C(CCH)(NCH)(O)	122.5745	1.472	4	122.5745	2.167	4	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CCH)(NCH)(O)	123.8097	0.359	6	123.8097	0.129	6	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CNO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CNO)(NCH)(O)	122.3760	0.000	1	122.3760	0.000	1	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]OO)(NCH)(H)2	C(CC[6a]C)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]OO)(NCH)(H)2	C(CC[6a]C)(NCH)(O)	122.0240	0.000	1	122.0240	0.000	1	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CH3)(NCH)(H)2	C(CCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CH3)(NCH)(H)2	C(CCH)(NCH)(O)	123.4820	0.000	1	123.4820	0.000	1	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCH)(NCH)(O)	122.7247	1.124	7	122.7247	1.263	7	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCN)(NCH)(O)	121.7060	0.000	1	121.7060	0.000	1	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CNO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CNO)(NCH)(O)	122.6353	1.122	7	122.6353	1.258	7	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CNO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CNO)(NCH)(O)	123.4663	1.058	3	123.4663	1.120	3	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	C(CCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	C(CCN)(NCH)(O)	125.1570	0.000	1	125.1570	0.000	1	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCO)(H)	C(CN[6a]HH)(NCH)(H)2	C(CCC)(NCH)(O)	N(CCHH)(CCO)(H)	C(CN[6a]HH)(NCH)(H)2	C(CCC)(NCH)(O)	120.9790	0.000	1	120.9790	0.000	1	122.7592	1.403	53	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:S-1:	N(CCHH)(CCS)(H)	C(CCHH)(NCH)(H)2	C(CNS)(NCH)(S)	N(CCHH)(CCS)(H)	C(CCHH)(NCH)(H)2	C(CNS)(NCH)(S)	125.0870	0.000	1	125.0870	0.000	1	125.0020	0.700	3	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:S-1:	N(CCHH)(CCS)(H)	C(CCHO)(NCH)(H)2	C(CNS)(NCH)(S)	N(CCHH)(CCS)(H)	C(CCHO)(NCH)(H)2	C(CNS)(NCH)(S)	125.7930	0.000	1	125.7930	0.000	1	125.0020	0.700	3	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:S-1:	N(CCHH)(CCS)(H)	C(CC[6a]HH)(NCH)(H)2	C(CNS)(NCH)(S)	N(CCHH)(CCS)(H)	C(CC[6a]HH)(NCH)(H)2	C(CNS)(NCH)(S)	124.1260	0.000	1	124.1260	0.000	1	125.0020	0.700	3	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:H-1:	N(CCHH)(CHN)(H)	C(CHHS)(NCH)(H)2	C(NCH)(NHH)(H)	N(CCHH)(CHN)(H)	C(CHHS)(NCH)(H)2	C(NCH)(NHH)(H)	125.7787	0.361	7	125.7787	0.130	7	125.7787	0.130	7	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-1:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(N)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(N)	124.1010	0.000	1	124.1010	0.000	1	124.1010	0.000	1	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCCH)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CCCH)(NCH)(H)2	C(NCH)2(O)	121.9443	0.641	3	121.9443	0.411	3	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NCO)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NCO)(O)	120.3190	0.117	2	120.3190	0.014	2	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(O)	122.8083	0.818	16	122.8083	0.670	16	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHN)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHN)(O)	122.2810	0.000	1	122.2810	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHS)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHS)(O)	122.4982	1.043	39	122.4982	1.089	39	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(O)	121.4700	1.302	30	121.4700	1.695	30	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[3x6]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[3x6]H)(NCH)(O)	119.7465	0.039	2	119.7465	0.002	2	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[4a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[4a]H)(NCH)(O)	121.1130	0.000	1	121.1130	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[5a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[5a]H)(NCH)(O)	121.2435	0.462	2	121.2435	0.213	2	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[6]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[6]H)(NCH)(O)	121.9937	1.725	3	121.9937	2.977	3	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]C)(NCH)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]C)(NCH)(O)	120.3500	0.000	1	120.3500	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	120.6670	1.165	25	120.6670	1.357	25	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	C(NCC)(NCH)(O)	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	C(NCC)(NCH)(O)	122.6620	0.000	1	122.6620	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	C(NCH)2(O)	121.3048	1.217	22	121.3048	1.482	22	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	C(NC[6,6]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	C(NC[6,6]H)(NCH)(O)	119.6323	1.540	6	119.6323	2.372	6	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CC[5]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CC[5]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	121.3900	0.000	1	121.3900	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CC[5a]HH)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CC[5a]HH)(NCH)(H)2	C(NCH)2(O)	122.3860	0.000	1	122.3860	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CC[5a]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CC[5a]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	122.3430	0.418	3	122.3430	0.174	3	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CC[6a]2H)(NCH)(H)2	C(NCH)(NHN)(O)	N(CCHH)(CNO)(H)	C(CC[6a]2H)(NCH)(H)2	C(NCH)(NHN)(O)	122.2300	0.000	1	122.2300	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CC[6a]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CC[6a]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	122.7740	0.000	1	122.7740	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CC[6a]HO)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CC[6a]HO)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	124.1250	0.000	1	124.1250	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CClHH)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CClHH)(NCH)(H)2	C(NCH)2(O)	123.0210	0.000	1	123.0210	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCo2C)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CCo2C)(NCH)(H)2	C(NCH)2(O)	122.9445	1.115	2	122.9445	1.243	2	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	C(NCH)2(O)	121.6034	0.644	23	121.6034	0.415	23	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	121.9658	2.114	12	121.9658	4.470	12	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	C(NCH)(NHH)(O)	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	C(NCH)(NHH)(O)	122.4790	0.993	2	122.4790	0.986	2	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	C(NCH)2(O)	121.6602	1.469	5	121.6602	2.158	5	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	122.3621	1.497	101	122.3621	2.240	101	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CHHO)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CHHO)(NCH)(H)2	C(NCH)2(O)	121.9955	0.733	12	121.9955	0.538	12	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CHHO)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CHHO)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	121.6140	0.000	1	121.6140	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CHHS)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CHHS)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	120.1787	0.308	3	120.1787	0.095	3	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CN3)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CN3)(NCH)(H)2	C(NCH)2(O)	119.9430	0.175	2	119.9430	0.031	2	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CN[6]HH)(NCH)(H)2	C(NCH)(NHH)(O)	N(CCHH)(CNO)(H)	C(CN[6]HH)(NCH)(H)2	C(NCH)(NHH)(O)	121.8230	0.000	1	121.8230	0.000	1	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CN[6a]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CN[6a]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	121.2938	0.631	6	121.2938	0.398	6	121.8834	2.008	333	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(S)	124.2125	1.205	19	124.2125	1.452	19	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	125.1475	1.300	22	125.1475	1.690	22	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CCHN)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(CCHN)(NCH)(H)2	C(NCH)2(S)	123.8600	0.000	1	123.8600	0.000	1	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CCHO)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(CCHO)(NCH)(H)2	C(NCH)2(S)	123.7680	1.271	2	123.7680	1.616	2	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CC[6a]HH)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(CC[6a]HH)(NCH)(H)2	C(NCH)2(S)	124.1600	0.985	4	124.1600	0.971	4	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CC[6a]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CCHH)(CNS)(H)	C(CC[6a]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	122.9800	0.000	1	122.9800	0.000	1	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(S)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(S)	124.7185	0.936	45	124.7185	0.875	45	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)2(S)	120.3290	0.000	1	120.3290	0.000	1	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	121.5990	3.664	3	121.5990	13.428	3	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	C(NCH)2(S)	124.0987	0.254	4	124.0987	0.065	4	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	124.9411	1.264	31	124.9411	1.597	31	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CHHO)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(CHHO)(NCH)(H)2	C(NCH)2(S)	123.5217	0.812	3	123.5217	0.660	3	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CHHO)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CCHH)(CNS)(H)	C(CHHO)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	124.0687	0.414	3	124.0687	0.171	3	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CHHS)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(CHHS)(NCH)(H)2	C(NCH)2(S)	124.7900	2.813	2	124.7900	7.912	2	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CHOO)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CCHH)(CNS)(H)	C(CHOO)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	123.7807	0.333	6	123.7807	0.111	6	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CN[5]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CCHH)(CNS)(H)	C(CN[5]HH)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	123.9760	0.000	1	123.9760	0.000	1	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CN[6]HH)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(CN[6]HH)(NCH)(H)2	C(NCH)2(S)	124.9115	0.248	2	124.9115	0.062	2	124.5344	1.768	150	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:P-3:O-1:	N(CCHH)(COP)(H)	C(CHHN)(NCH)(H)2	C(NCH)(PHH)(O)	N(CCHH)(COP)(H)	C(CHHN)(NCH)(H)2	C(NCH)(PHH)(O)	121.9860	0.000	1	121.9860	0.000	1	121.9860	0.000	1	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	P-3:N-3:O-1:	N(CCHH)(COP)(H)	C(CClHH)(NCH)(H)2	C(PC[6a]2)(NCH)(O)	N(CCHH)(COP)(H)	C(CClHH)(NCH)(H)2	C(PC[6a]2)(NCH)(O)	123.3110	0.000	1	123.3110	0.000	1	123.3110	0.000	1	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[3x6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[3x6]HH)(CC[6a]O)(H)	C(C[3x6]C[6,6,6a]2O[6,6])(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[3x6]HH)(CC[6a]O)(H)	C(C[3x6]C[6,6,6a]2O[6,6])(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	122.8093	0.437	4	122.8093	0.191	4	122.8093	0.191	4	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[4]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,3x6]C[4]H)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,3x6]C[4]H)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	126.9530	0.000	1	126.9530	0.000	1	124.9965	7.656	2	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[4]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,6,6]C[4]H)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,6,6]C[4]H)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	123.0400	0.000	1	123.0400	0.000	1	124.9965	7.656	2	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(C[5a]C[5a]2)(NCH)(O)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(C[5a]C[5a]2)(NCH)(O)	123.1520	0.859	3	123.1520	0.737	3	121.5456	5.523	8	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	120.5787	2.765	3	120.5787	7.647	3	121.5456	5.523	8	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(C[5a]C[5a]S[5a])(NCH)(O)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(C[5a]C[5a]S[5a])(NCH)(O)	120.5865	3.084	2	120.5865	9.509	2	121.5456	5.523	8	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.0900	0.000	1	122.0900	0.000	1	123.7734	3.867	12	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(C[6a]C[6a,6a]2)(NCH)(O)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(C[6a]C[6a,6a]2)(NCH)(O)	121.0420	0.000	1	121.0420	0.000	1	123.7734	3.867	12	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.7807	0.579	4	122.7807	0.335	4	123.7734	3.867	12	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	124.1965	0.521	2	124.1965	0.272	2	123.7734	3.867	12	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2H)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2H)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	125.6582	2.037	4	125.6582	4.151	4	123.7734	3.867	12	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(NCH)(NHH)(O)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(NCH)(NHH)(O)	122.1440	0.000	1	122.1440	0.000	1	122.5902	1.653	11	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(NCH)2(O)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(NCH)2(O)	122.8280	1.609	2	122.8280	2.590	2	122.5902	1.653	11	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	122.6561	1.492	7	122.6561	2.226	7	122.5902	1.653	11	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	C(NCH)2(O)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	C(NCH)2(O)	122.0990	0.000	1	122.0990	0.000	1	122.5902	1.653	11	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[5]HH)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CC[5]HH)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	125.6955	0.977	2	125.6955	0.954	2	124.9189	0.685	7	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[5]HH)(CNS)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(NCH)2(S)	N(CC[5]HH)(CNS)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(NCH)2(S)	124.2750	0.361	3	124.2750	0.130	3	124.9189	0.685	7	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[5]HH)(CNS)(H)	C(C[5]N[5,5]C[5]H)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CC[5]HH)(CNS)(H)	C(C[5]N[5,5]C[5]H)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	125.1080	0.612	2	125.1080	0.375	2	124.9189	0.685	7	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:P-3:O-1:	N(CC[5]HH)(COP)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(NCH)(PHH)(O)	N(CC[5]HH)(COP)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(NCH)(PHH)(O)	122.7990	0.000	1	122.7990	0.000	1	122.7990	0.000	1	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6,6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[3x6]2C)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[3x6]2C)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	123.0160	0.000	1	123.0160	0.000	1	123.0320	0.530	3	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6,6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	123.0400	1.030	2	123.0400	1.060	2	123.0320	0.530	3	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6]HH)(CCH)(H)	C(C[6]C[6]2O)(NCH)(H)2	C(CCH)(NCH)(H)	N(CC[6]HH)(CCH)(H)	C(C[6]C[6]2O)(NCH)(H)2	C(CCH)(NCH)(H)	123.9470	0.000	1	123.9470	0.000	1	123.9470	0.000	1	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[6]HH)(CC[5a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[6]HH)(CC[5a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	C(C[5a]C[5a]N[5a])(NCH)(O)	120.7805	1.959	2	120.7805	3.839	2	120.7805	3.839	2	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2H)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2H)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	126.1303	1.115	3	126.1303	1.244	3	125.7322	1.463	4	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[6]-3:N-3:H-1:	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2O)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2O)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)	124.5380	0.000	1	124.5380	0.000	1	125.7322	1.463	4	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]C)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]C)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.9930	0.000	1	122.9930	0.000	1	123.1609	2.606	9	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	125.0910	0.000	1	125.0910	0.000	1	123.1609	2.606	9	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(C[6a]C[6a]N[6a])(NCH)(O)	124.7400	0.960	2	124.7400	0.922	2	123.1609	2.606	9	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	122.0410	1.150	2	122.0410	1.322	2	123.1609	2.606	9	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2Ru)(NCH)(H)2	C(C[6a]C[6a,6a]2)(NCH)(O)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2Ru)(NCH)(H)2	C(C[6a]C[6a,6a]2)(NCH)(O)	120.6140	0.000	1	120.6140	0.000	1	123.1609	2.606	9	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	123.0940	0.925	2	123.0940	0.855	2	123.1609	2.606	9	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	123.1850	0.000	1	123.1850	0.000	1	123.1850	0.000	1	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	125.9830	0.000	1	125.9830	0.000	1	127.3465	3.718	2	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	C(NCH)2(S)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	C(NCH)2(S)	128.7100	0.000	1	128.7100	0.000	1	127.3465	3.718	2	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	N-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CHHN)(CCO)(H)	C(NCCH)(NCH)(H)2	C(CCH)(NCH)(O)	N(CHHN)(CCO)(H)	C(NCCH)(NCH)(H)2	C(CCH)(NCH)(O)	121.3235	0.474	2	121.3235	0.225	2	121.3235	0.225	2	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CN[5]HH)(CC[6a]O)(H)	C(N[5]C[5]2Cu)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CN[5]HH)(CC[6a]O)(H)	C(N[5]C[5]2Cu)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	124.7300	0.000	1	124.7300	0.000	1	124.7300	0.000	1	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	S-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CHHS)(CNO)(H)	C(SO3)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CHHS)(CNO)(H)	C(SO3)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	120.6080	0.899	4	120.6080	0.809	4	120.6080	0.809	4	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	Si-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CSiHH)(CNS)(H)	C(SiC3)(NCH)(H)2	C(NCH)(NHN)(S)	N(CSiHH)(CNS)(H)	C(SiC3)(NCH)(H)2	C(NCH)(NHN)(S)	123.1080	0.000	1	123.1080	0.000	1	123.1080	0.000	1	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(O)	C(CC[6a]2H)(NCO)(H)2	C(CHN)(NCO)(H)	N(CCHH)(CCH)(O)	C(CC[6a]2H)(NCO)(H)2	C(CHN)(NCO)(H)	120.5920	0.808	2	120.5920	0.652	2	120.5920	0.652	2	122.8371	3.416	642	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:S-2:	N(CCHH)(CCS)(H)	C(CH3)(NCH)(H)2	C(CCS)(NCH)(SC)	N(CCHH)(CCS)(H)	C(CH3)(NCH)(H)2	C(CCS)(NCH)(SC)	126.9620	0.051	2	126.9620	0.003	2	126.9620	0.003	2	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(NC)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(NC)	123.6680	0.000	1	123.6680	0.000	1	125.6889	3.092	12	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(NH)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(NH)	123.5770	0.000	1	123.5770	0.000	1	125.6889	3.092	12	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(NN)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(NN)	125.6105	1.360	2	125.6105	1.849	2	125.6889	3.092	12	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(NN)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(NN)	127.6805	0.518	4	127.6805	0.269	4	125.6889	3.092	12	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]H)(NCH)(NC)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]H)(NCH)(NC)	123.8460	0.372	2	123.8460	0.138	2	125.6889	3.092	12	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHH)(NN)	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHH)(NN)	125.6460	0.000	1	125.6460	0.000	1	125.6889	3.092	12	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	C(NCH)2(NN)	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	C(NCH)2(NN)	125.7410	0.000	1	125.7410	0.000	1	125.6889	3.092	12	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-2:	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	C(NCH)2(OZn)	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	C(NCH)2(OZn)	123.3580	0.000	1	123.3580	0.000	1	123.3580	0.000	1	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SAg)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SAg)	124.3130	0.000	1	124.3130	0.000	1	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SC)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SC)	126.1210	0.239	2	126.1210	0.057	2	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SCo)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SCo)	124.9159	0.638	7	124.9159	0.406	7	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SCu)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SCu)	125.1780	0.465	2	125.1780	0.216	2	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SPt)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SPt)	124.8095	1.419	4	124.8095	2.014	4	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHH)(SAg)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHH)(SAg)	124.8483	1.121	3	124.8483	1.257	3	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SAg)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SAg)	123.5302	0.419	4	123.5302	0.176	4	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SCu)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SCu)	124.4820	0.000	1	124.4820	0.000	1	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SNi)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SNi)	125.6278	0.337	6	125.6278	0.114	6	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SRe)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SRe)	123.6520	0.000	1	123.6520	0.000	1	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SRu)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SRu)	124.4237	1.223	3	124.4237	1.495	3	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SZn)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHN)(SZn)	125.6920	0.000	1	125.6920	0.000	1	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)2(SAg)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)2(SAg)	125.2880	0.667	14	125.2880	0.445	14	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)2(SCu)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)2(SCu)	125.3208	1.044	4	125.3208	1.090	4	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)2(SRe)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)2(SRe)	126.9530	0.535	2	126.9530	0.286	2	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)2(SRh)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)2(SRh)	124.6040	0.898	2	124.6040	0.806	2	125.0617	0.941	57	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	S-3:N-3:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(SPd2)(NCH)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(SPd2)(NCH)(NN)	122.2720	0.000	1	122.2720	0.000	1	122.4636	1.349	5	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	S-3:N-3:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(SRe2)(NCH)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(SRe2)(NCH)(NN)	122.5115	1.336	4	122.5115	1.784	4	122.4636	1.349	5	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CC[6]HH)(CNS)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	C(NCH)2(SC)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	C(NCH)2(SC)	127.1275	1.621	2	127.1275	2.629	2	127.1275	2.629	2	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	N[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-2:	N(CN[5]HH)(CC[6a]O)(H)	C(N[5]C[5]2Cu)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OCu)	N(CN[5]HH)(CC[6a]O)(H)	C(N[5]C[5]2Cu)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(OCu)	122.1910	0.000	1	122.1910	0.000	1	122.1910	0.000	1	125.0354	2.026	80	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CCHH)(CCC)(H)	C(CCCH)(NCH)(H)2	C(CCC)(COO)(NCH)	N(CCHH)(CCC)(H)	C(CCCH)(NCH)(H)2	C(CCC)(COO)(NCH)	128.7000	0.000	1	128.7000	0.000	1	126.8005	7.216	2	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CCHH)(CCC)(H)	C(CH3)(NCH)(H)2	C(CCH)(CCO)(NCH)	N(CCHH)(CCC)(H)	C(CH3)(NCH)(H)2	C(CCH)(CCO)(NCH)	124.9010	0.000	1	124.9010	0.000	1	126.8005	7.216	2	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	C(CCH)(NCH)2	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	C(CCH)(NCH)2	124.5530	0.379	4	124.5530	0.144	4	124.5612	3.461	6	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CCHH)(CCN)(H)	C(CC[6a]HH)(NCH)(H)2	C(CC[6a]C)(NC[6a]H)(NCH)	N(CCHH)(CCN)(H)	C(CC[6a]HH)(NCH)(H)2	C(CC[6a]C)(NC[6a]H)(NCH)	121.6730	0.000	1	121.6730	0.000	1	124.5612	3.461	6	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CCHH)(CCN)(H)	C(CHHS)(NCH)(H)2	C(CHN)(NCH)2	N(CCHH)(CCN)(H)	C(CHHS)(NCH)(H)2	C(CHN)(NCH)2	127.4820	0.000	1	127.4820	0.000	1	124.5612	3.461	6	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:C-3:N-3:	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	C(NNiO)(CNN)(NCH)	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	C(NNiO)(CNN)(NCH)	125.9230	1.775	6	125.9230	3.152	6	125.7917	11.972	15	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:C-3:N-3:	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	C(NPdO)(CNN)(NCH)	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	C(NPdO)(CNN)(NCH)	125.7041	4.354	9	125.7041	18.960	9	125.7917	11.972	15	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCC)2(NCH)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCC)2(NCH)	124.6977	1.132	12	124.6977	1.281	12	124.6863	1.883	79	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(NHN)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)(NHN)	125.9855	0.650	2	125.9855	0.422	2	124.6863	1.883	79	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)2	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)(NHH)2	124.5661	1.522	47	124.5661	2.316	47	124.6863	1.883	79	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(NHH)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(NHH)	125.2813	1.576	3	125.2813	2.484	3	124.6863	1.883	79	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHH)2	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHH)2	125.2653	0.914	7	125.2653	0.835	7	124.6863	1.883	79	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	C(NCH)2(NHH)	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	C(NCH)2(NHH)	124.0970	0.000	1	124.0970	0.000	1	124.6863	1.883	79	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	C(NCuH)(NCH)2	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	C(NCuH)(NCH)2	123.9068	1.058	4	123.9068	1.119	4	124.6863	1.883	79	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(CHHN)(NCH)(H)2	C(NZnH)(NCH)(NHH)	N(CCHH)(CNN)(H)	C(CHHN)(NCH)(H)2	C(NZnH)(NCH)(NHH)	123.8620	0.000	1	123.8620	0.000	1	124.6863	1.883	79	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(CHHO)(NCH)(H)2	C(NCH)(NHH)2	N(CCHH)(CNN)(H)	C(CHHO)(NCH)(H)2	C(NCH)(NHH)2	125.1300	0.000	1	125.1300	0.000	1	124.6863	1.883	79	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)(H)	C(CHHS)(NCH)(H)2	C(NCC)2(NCH)	N(CCHH)(CNN)(H)	C(CHHS)(NCH)(H)2	C(NCC)2(NCH)	125.8440	0.000	1	125.8440	0.000	1	124.6863	1.883	79	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	S-3:N-3:N-3:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(SRu2)(NCH)(NHN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(SRu2)(NCH)(NHN)	123.7420	2.096	2	123.7420	4.393	2	123.7420	4.393	2	124.8610	3.586	104	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:C-4:N-3:	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	C(NB[3x3,3x5,12x6]H)(CH3)(NCH)	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	C(NB[3x3,3x5,12x6]H)(CH3)(NCH)	126.0310	0.000	1	126.0310	0.000	1	129.7733	50.845	3	129.7733	50.845	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:C-4:N-3:	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	C(NRuH)(CH3)(NCH)	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	C(NRuH)(CH3)(NCH)	125.2930	0.000	1	125.2930	0.000	1	129.7733	50.845	3	129.7733	50.845	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:C-4:N-3:	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	C(NRuH)(CH3)(NCH)	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	C(NRuH)(CH3)(NCH)	137.9960	0.000	1	137.9960	0.000	1	129.7733	50.845	3	129.7733	50.845	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:2:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-2:N-3:	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	C(CC[5a]HH)(NC[6a])(NCH)	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	C(CC[5a]HH)(NC[6a])(NCH)	125.2260	0.000	1	125.2260	0.000	1	125.2260	0.000	1	125.2260	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CCHH)(CCH)(H)	C(CH3)(NCH)(H)2	C(CH3)(NCH)(H)	N(CCHH)(CCH)(H)	C(CH3)(NCH)(H)2	C(CH3)(NCH)(H)	115.0490	0.000	1	115.0490	0.000	1	115.0490	0.000	1	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC3)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC3)(NCH)(H)2	C(CHHN)(NCH)(O)	123.0566	0.560	14	123.0566	0.313	14	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCCH)(NCH)(H)2	C(CN[6]CH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCCH)(NCH)(H)2	C(CN[6]CH)(NCH)(O)	121.8230	0.000	1	121.8230	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCCS)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCCS)(NCH)(H)2	C(CCHN)(NCH)(O)	124.0317	0.505	3	124.0317	0.255	3	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC3)(NCH)(O)	125.7280	2.680	2	125.7280	7.182	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCCH)(NCH)(O)	126.4960	0.000	1	126.4960	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCCN)(NCH)(O)	123.0936	2.600	9	123.0936	6.760	9	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCCS)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCCS)(NCH)(O)	122.3190	0.000	1	122.3190	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCHH)(NCH)(O)	124.6060	1.935	40	124.6060	3.745	40	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCHN)(NCH)(O)	123.9125	2.533	23	123.9125	6.417	23	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCHO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCHO)(NCH)(O)	122.8971	1.289	9	122.8971	1.661	9	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[5]HO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[5]HO)(NCH)(O)	122.5730	0.000	1	122.5730	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[5a]HN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[5a]HN)(NCH)(O)	123.7480	0.000	1	123.7480	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[6]CH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[6]CH)(NCH)(O)	122.0265	0.956	4	122.0265	0.914	4	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[6a]CH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[6a]CH)(NCH)(O)	121.8550	1.310	3	121.8550	1.716	3	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	123.4190	0.000	1	123.4190	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CClCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CClCH)(NCH)(O)	128.3250	0.000	1	128.3250	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CClHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CClHH)(NCH)(O)	122.0390	1.155	3	122.0390	1.334	3	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CH3)(NCH)(O)	122.1050	0.000	1	122.1050	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CHHI)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CHHI)(NCH)(O)	122.1810	0.000	1	122.1810	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CHHN)(NCH)(O)	122.0286	0.782	9	122.0286	0.611	9	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CHHO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CHHO)(NCH)(O)	122.8360	1.243	18	122.8360	1.546	18	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CHHP)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CHHP)(NCH)(O)	122.5125	1.771	2	122.5125	3.138	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CN[5]CH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CN[5]CH)(NCH)(O)	123.5910	2.203	2	123.5910	4.855	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CN[5]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CN[5]HH)(NCH)(O)	118.4415	0.125	2	118.4415	0.016	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCHO)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCHO)(NCH)(H)2	C(CCHH)(NCH)(O)	122.9805	2.388	2	122.9805	5.702	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CCII)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CCII)(NCH)(H)2	C(CCHH)(NCH)(O)	125.4310	0.000	1	125.4310	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[5]HH)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[5]HH)(NCH)(H)2	C(CCHH)(NCH)(O)	121.6425	2.040	2	121.6425	4.162	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[5]HH)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[5]HH)(NCH)(H)2	C(CH3)(NCH)(O)	122.9177	1.305	3	122.9177	1.704	3	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[5]HH)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[5]HH)(NCH)(H)2	C(CHHN)(NCH)(O)	122.1250	0.000	1	122.1250	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[5]HO)(NCH)(H)2	C(CF3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[5]HO)(NCH)(H)2	C(CF3)(NCH)(O)	120.5375	0.194	2	120.5375	0.038	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[5a]HH)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[5a]HH)(NCH)(H)2	C(CCHH)(NCH)(O)	122.9960	0.000	1	122.9960	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[5a]HH)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[5a]HH)(NCH)(H)2	C(CH3)(NCH)(O)	121.8740	0.666	2	121.8740	0.444	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[5a]HH)(NCH)(H)2	C(CN[5a]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[5a]HH)(NCH)(H)2	C(CN[5a]HH)(NCH)(O)	132.9460	0.000	1	132.9460	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[5a]HS)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[5a]HS)(NCH)(H)2	C(CCHN)(NCH)(O)	126.9580	0.000	1	126.9580	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6]HH)(NCH)(H)2	C(CClHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6]HH)(NCH)(H)2	C(CClHH)(NCH)(O)	120.7720	0.000	1	120.7720	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]2O)(NCH)(H)2	C(CCCN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]2O)(NCH)(H)2	C(CCCN)(NCH)(O)	123.8980	0.000	1	123.8980	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]CC)(NCH)(H)2	C(CHHO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]CC)(NCH)(H)2	C(CHHO)(NCH)(O)	123.2955	0.540	2	123.2955	0.291	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]CH)(NCH)(H)2	C(CC[6]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]CH)(NCH)(H)2	C(CC[6]HH)(NCH)(O)	122.4423	0.532	4	122.4423	0.283	4	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]CO)(NCH)(H)2	C(CC[6a]HO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]CO)(NCH)(H)2	C(CC[6a]HO)(NCH)(O)	123.2950	0.000	1	123.2950	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CCCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CCCH)(NCH)(O)	123.8990	0.665	2	123.8990	0.442	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CCHH)(NCH)(O)	123.6825	1.573	2	123.6825	2.475	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CC[5a]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CC[5a]HH)(NCH)(O)	123.1870	1.164	2	123.1870	1.355	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CC[6a]HH)(NCH)(O)	124.3057	1.016	3	124.3057	1.033	3	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CC[6a]HO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CC[6a]HO)(NCH)(O)	122.8510	0.000	1	122.8510	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CClHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CClHH)(NCH)(O)	122.5890	0.618	2	122.5890	0.382	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CH3)(NCH)(O)	122.6705	0.857	17	122.6705	0.734	17	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CHHN)(NCH)(O)	123.5670	0.000	1	123.5670	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CHHO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CHHO)(NCH)(O)	122.4330	0.000	1	122.4330	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CN[5a]CH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CN[5a]CH)(NCH)(O)	123.3070	1.097	2	123.3070	1.204	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CH3)(NCH)(H)2	C(CMoCC)(NCH)(O)	N(CCHH)(CCO)(H)	C(CH3)(NCH)(H)2	C(CMoCC)(NCH)(O)	120.5660	0.000	1	120.5660	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCCH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCCH)(NCH)(O)	123.7260	0.000	1	123.7260	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCFF)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCFF)(NCH)(O)	121.9420	0.798	2	121.9420	0.636	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCFH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCFH)(NCH)(O)	122.0810	0.852	4	122.0810	0.725	4	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCHH)(NCH)(O)	122.9532	1.551	12	122.9532	2.407	12	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCHN)(NCH)(O)	122.2091	0.731	15	122.2091	0.534	15	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CC[5]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CC[5]HH)(NCH)(O)	121.6770	0.000	1	121.6770	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCl2C)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CCl2C)(NCH)(O)	121.3065	0.839	2	121.3065	0.704	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CH3)(NCH)(O)	121.6902	0.483	6	121.6902	0.233	6	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CHHN)(NCH)(O)	122.4327	0.247	3	122.4327	0.061	3	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CHHO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CHHO)(NCH)(O)	122.3059	1.476	28	122.3059	2.178	28	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CN[5]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CN[5]HH)(NCH)(O)	122.0260	0.000	1	122.0260	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CCHH)(NCH)(O)	122.5823	0.679	4	122.5823	0.461	4	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CH3)(NCH)(O)	121.8347	0.289	4	121.8347	0.083	4	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CHHO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CHHO)(NCH)(O)	122.2994	1.067	17	122.2994	1.138	17	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CHHP)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CHHP)(NCH)(O)	124.3925	0.172	2	124.3925	0.030	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	C(CBrHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	C(CBrHH)(NCH)(O)	123.1540	0.000	1	123.1540	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	C(CCHH)(NCH)(O)	124.2260	0.000	1	124.2260	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	C(CCHN)(NCH)(O)	123.0027	1.574	3	123.0027	2.476	3	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CN[5]2H)(NCH)(H)2	C(CN[5]2H)(NCH)(O)	N(CCHH)(CCO)(H)	C(CN[5]2H)(NCH)(H)2	C(CN[5]2H)(NCH)(O)	120.9940	0.000	1	120.9940	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CN[5]HH)(NCH)(H)2	C(CHHO)(NCH)(O)	N(CCHH)(CCO)(H)	C(CN[5]HH)(NCH)(H)2	C(CHHO)(NCH)(O)	122.1085	0.483	2	122.1085	0.233	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CN[5]HH)(NCH)(H)2	C(CHHP)(NCH)(O)	N(CCHH)(CCO)(H)	C(CN[5]HH)(NCH)(H)2	C(CHHP)(NCH)(O)	122.2770	0.000	1	122.2770	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CN[5]HH)(NCH)(H)2	C(CN[5a]HH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CN[5]HH)(NCH)(H)2	C(CN[5a]HH)(NCH)(O)	122.4970	0.000	1	122.4970	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CN[5a]HH)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CN[5a]HH)(NCH)(H)2	C(CCHN)(NCH)(O)	121.6295	1.013	2	121.6295	1.027	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CN[5a]HH)(NCH)(H)2	C(CN[5a]2H)(NCH)(O)	N(CCHH)(CCO)(H)	C(CN[5a]HH)(NCH)(H)2	C(CN[5a]2H)(NCH)(O)	123.1840	0.000	1	123.1840	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CN[6]HH)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CN[6]HH)(NCH)(H)2	C(CHHN)(NCH)(O)	123.8870	0.000	1	123.8870	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CSiHH)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CCHH)(CCO)(H)	C(CSiHH)(NCH)(H)2	C(CCHH)(NCH)(O)	127.5155	0.142	2	127.5155	0.020	2	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CSmOO)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CSmOO)(NCH)(H)2	C(CH3)(NCH)(O)	120.8570	0.000	1	120.8570	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(CTbOO)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(CTbOO)(NCH)(H)2	C(CH3)(NCH)(O)	120.9880	0.000	1	120.9880	0.000	1	123.0099	3.372	331	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:S-1:	N(CCHH)(CCS)(H)	C(CHHN)(NCH)(H)2	C(CH3)(NCH)(S)	N(CCHH)(CCS)(H)	C(CHHN)(NCH)(H)2	C(CH3)(NCH)(S)	124.9050	0.000	1	124.9050	0.000	1	124.9050	0.000	1	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[3]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[3]HH)(CCO)(H)	C(C[3]C[3]2H)(NCH)(H)2	C(CCCH)(NCH)(O)	N(CC[3]HH)(CCO)(H)	C(C[3]C[3]2H)(NCH)(H)2	C(CCCH)(NCH)(O)	122.7500	0.000	1	122.7500	0.000	1	122.7500	0.000	1	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[3x4,3x6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[3x4,3x6]HH)(CCO)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(H)2	C(CN[5a]HH)(NCH)(O)	N(CC[3x4,3x6]HH)(CCO)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(H)2	C(CN[5a]HH)(NCH)(O)	123.2240	0.105	2	123.2240	0.011	2	123.2240	0.011	2	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[4]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[4]HH)(CCO)(H)	C(C[4]C[4]2N)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CC[4]HH)(CCO)(H)	C(C[4]C[4]2N)(NCH)(H)2	C(CCHN)(NCH)(O)	120.8815	0.844	4	120.8815	0.712	4	120.8815	0.712	4	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCO)(H)	C(C[5]C[5,6]O[5]H)(NCH)(H)2	C(CH3)(NCH)(O)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5,6]O[5]H)(NCH)(H)2	C(CH3)(NCH)(O)	121.7622	1.309	8	121.7622	1.713	8	122.8773	3.694	28	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CCHH)(NCH)(O)	122.6610	0.539	2	122.6610	0.290	2	122.8773	3.694	28	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(CCHH)(NCH)(O)	123.3630	0.000	1	123.3630	0.000	1	122.8773	3.694	28	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(CC[6a]CH)(NCH)(O)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(CC[6a]CH)(NCH)(O)	123.4049	2.736	9	123.4049	7.487	9	122.8773	3.694	28	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(CH3)(NCH)(O)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(CH3)(NCH)(O)	123.3923	1.345	8	123.3923	1.809	8	122.8773	3.694	28	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	C(C[5]C[5]2Fe)(NCH)(O)	124.3260	0.000	1	124.3260	0.000	1	122.1294	1.914	5	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(C[5]C[5]2O)(NCH)(O)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(C[5]C[5]2O)(NCH)(O)	121.7520	0.000	1	121.7520	0.000	1	122.1294	1.914	5	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(C[5]C[5]O[5]H)(NCH)(O)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C(C[5]C[5]O[5]H)(NCH)(O)	121.5230	0.891	3	121.5230	0.793	3	122.1294	1.914	5	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[5]HH)(CC[6]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	C(C[6]C[6]2H)(NCH)(O)	N(CC[5]HH)(CC[6]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	C(C[6]C[6]2H)(NCH)(O)	122.9530	0.124	2	122.9530	0.015	2	122.9530	0.015	2	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	C(CH3)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	C(CH3)(NCH)(O)	122.9370	0.587	2	122.9370	0.344	2	123.0948	1.269	13	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(CCCN)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(CCCN)(NCH)(O)	123.6355	1.281	2	123.6355	1.640	2	123.0948	1.269	13	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(CCHH)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(CCHH)(NCH)(O)	125.1120	0.000	1	125.1120	0.000	1	123.0948	1.269	13	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2H)(NCH)(H)2	C(CCHN)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2H)(NCH)(H)2	C(CCHN)(NCH)(O)	123.3908	0.672	5	123.3908	0.451	5	123.0948	1.269	13	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2Ru)(NCH)(H)2	C(CH3)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2Ru)(NCH)(H)2	C(CH3)(NCH)(O)	121.4735	0.043	2	121.4735	0.002	2	123.0948	1.269	13	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	C(CH3)(NCH)(O)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	C(CH3)(NCH)(O)	122.0750	0.000	1	122.0750	0.000	1	123.0948	1.269	13	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(C[5]C[5]N[5]H)(NCH)(O)	124.1410	0.000	1	124.1410	0.000	1	124.1410	0.000	1	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(C[6]C[6]2N)(NCH)(O)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C(C[6]C[6]2N)(NCH)(O)	124.6240	0.686	3	124.6240	0.471	3	124.6240	0.471	3	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	P-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CHHP)(CCO)(H)	C(PCCO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CHHP)(CCO)(H)	C(PCCO)(NCH)(H)2	C(CHHN)(NCH)(O)	122.4407	0.568	3	122.4407	0.323	3	122.4407	0.323	3	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:O-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CCHH)(CCH)(O)	C(CH3)(NCO)(H)2	C(CH3)(NCO)(H)	N(CCHH)(CCH)(O)	C(CH3)(NCO)(H)2	C(CH3)(NCO)(H)	121.1260	0.000	1	121.1260	0.000	1	121.1260	0.000	1	122.9615	3.396	396	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCHH)(NCH)(OFe)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	C(CCHH)(NCH)(OFe)	123.5600	0.000	1	123.5600	0.000	1	122.9952	1.484	6	123.7420	3.040	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CH3)(NCH)(OH)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	C(CH3)(NCH)(OH)	124.2825	0.334	2	124.2825	0.112	2	122.9952	1.484	6	123.7420	3.040	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CN[5]2H)(NCH)(OCu)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	C(CN[5]2H)(NCH)(OCu)	121.4730	0.000	1	121.4730	0.000	1	122.9952	1.484	6	123.7420	3.040	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CHHN)(NCH)(OCo)	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	C(CHHN)(NCH)(OCo)	122.0310	0.000	1	122.0310	0.000	1	122.9952	1.484	6	123.7420	3.040	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(H)	C(CN[5]2H)(NCH)(H)2	C(CN[5]2H)(NCH)(ORe)	N(CCHH)(CCO)(H)	C(CN[5]2H)(NCH)(H)2	C(CN[5]2H)(NCH)(ORe)	122.3420	0.000	1	122.3420	0.000	1	122.9952	1.484	6	123.7420	3.040	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:S-2:	N(CCHH)(CCS)(H)	C(CCHH)(NCH)(H)2	C(CCHH)(NCH)(SHg)	N(CCHH)(CCS)(H)	C(CCHH)(NCH)(H)2	C(CCHH)(NCH)(SHg)	125.9825	0.688	2	125.9825	0.473	2	125.9825	0.473	2	123.7420	3.040	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(H)	C(CCHH)(NCH)(H)2	C(CCHH)(CCH)(NCH)	N(CCHH)(CCC)(H)	C(CCHH)(NCH)(H)2	C(CCHH)(CCH)(NCH)	125.9220	0.199	2	125.9220	0.040	2	126.7846	2.540	28	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(H)	C(CCHH)(NCH)(H)2	C(CH3)(CCH)(NCH)	N(CCHH)(CCC)(H)	C(CCHH)(NCH)(H)2	C(CH3)(CCH)(NCH)	126.5617	1.706	3	126.5617	2.910	3	126.7846	2.540	28	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(H)	C(CCHN)(NCH)(H)2	C(CH3)(CCH)(NCH)	N(CCHH)(CCC)(H)	C(CCHN)(NCH)(H)2	C(CH3)(CCH)(NCH)	125.4030	0.000	1	125.4030	0.000	1	126.7846	2.540	28	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(H)	C(CC[6a]HH)(NCH)(H)2	C(CCHH)(CCH)(NCH)	N(CCHH)(CCC)(H)	C(CC[6a]HH)(NCH)(H)2	C(CCHH)(CCH)(NCH)	127.5990	0.000	1	127.5990	0.000	1	126.7846	2.540	28	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(H)	C(CC[6a]HH)(NCH)(H)2	C(CH3)(CCC)(NCH)	N(CCHH)(CCC)(H)	C(CC[6a]HH)(NCH)(H)2	C(CH3)(CCC)(NCH)	127.8953	1.511	3	127.8953	2.282	3	126.7846	2.540	28	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(H)	C(CHHN)(NCH)(H)2	C(CH3)(CCH)(NCH)	N(CCHH)(CCC)(H)	C(CHHN)(NCH)(H)2	C(CH3)(CCH)(NCH)	126.3377	1.636	12	126.3377	2.676	12	126.7846	2.540	28	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(H)	C(CHHN)(NCH)(H)2	C(CH3)(CCS)(NCH)	N(CCHH)(CCC)(H)	C(CHHN)(NCH)(H)2	C(CH3)(CCS)(NCH)	128.4610	0.105	2	128.4610	0.011	2	126.7846	2.540	28	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(H)	C(CHHO)(NCH)(H)2	C(CH3)(CCH)(NCH)	N(CCHH)(CCC)(H)	C(CHHO)(NCH)(H)2	C(CH3)(CCH)(NCH)	124.3080	0.000	1	124.3080	0.000	1	126.7846	2.540	28	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(H)	C(CHHP)(NCH)(H)2	C(CH3)(CCH)(NCH)	N(CCHH)(CCC)(H)	C(CHHP)(NCH)(H)2	C(CH3)(CCH)(NCH)	127.3720	0.000	1	127.3720	0.000	1	126.7846	2.540	28	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(H)	C(CHHS)(NCH)(H)2	C(CH3)(CCH)(NCH)	N(CCHH)(CCC)(H)	C(CHHS)(NCH)(H)2	C(CH3)(CCH)(NCH)	128.5495	0.285	2	128.5495	0.081	2	126.7846	2.540	28	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:N-3:	N(CCHH)(CCN)(H)	C(CH3)(NCH)(H)2	C(CH3)(NCC)(NCH)	N(CCHH)(CCN)(H)	C(CH3)(NCH)(H)2	C(CH3)(NCC)(NCH)	124.6830	0.000	1	124.6830	0.000	1	126.2740	1.914	3	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:N-3:	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	C(CCHH)(NPtH)(NCH)	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	C(CCHH)(NPtH)(NCH)	127.1960	0.000	1	127.1960	0.000	1	126.2740	1.914	3	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:N-3:	N(CCHH)(CCN)(H)	C(CHHO)(NCH)(H)2	C(CCHH)(NPtH)(NCH)	N(CCHH)(CCN)(H)	C(CHHO)(NCH)(H)2	C(CCHH)(NPtH)(NCH)	126.9430	0.000	1	126.9430	0.000	1	126.2740	1.914	3	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	P-4:N-3:N-3:	N(CCHH)(CNP)(H)	C(CCHH)(NCH)(H)2	C(PC[6a]Se2)(NCH)(NHH)	N(CCHH)(CNP)(H)	C(CCHH)(NCH)(H)2	C(PC[6a]Se2)(NCH)(NHH)	125.2195	0.180	2	125.2195	0.033	2	125.2195	0.033	2	126.6434	2.421	33	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:	N(CCHH)(CCC)(H)	C(CCHH)(NCH)(H)2	C(CH3)2(NCH)	N(CCHH)(CCC)(H)	C(CCHH)(NCH)(H)2	C(CH3)2(NCH)	131.8710	0.000	1	131.8710	0.000	1	131.8710	0.000	1	128.4360	23.598	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:O-1:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:	N(CCHH)(CCC)(O)	C(CC[6]HH)(NCO)(H)2	C(CH3)2(NCO)	N(CCHH)(CCC)(O)	C(CC[6]HH)(NCO)(H)2	C(CH3)2(NCO)	125.0010	0.000	1	125.0010	0.000	1	125.0010	0.000	1	128.4360	23.598	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:O-2:H-1:	N-3:H-1:O-1:	N(CCHO)(CHO)(H)	C(CCl3)(NCH)(OH)(H)	C(NCH)(H)(O)	N(CCHO)(CHO)(H)	C(CCl3)(NCH)(OH)(H)	C(NCH)(H)(O)	121.8900	0.000	1	121.8900	0.000	1	122.4725	0.679	2	122.4725	0.679	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:N-3:O-2:H-1:	N-3:H-1:O-1:	N(CCHO)(CHO)(H)	C(CHNO)(NCH)(OH)(H)	C(NCH)(H)(O)	N(CCHO)(CHO)(H)	C(CHNO)(NCH)(OH)(H)	C(NCH)(H)(O)	123.0550	0.000	1	123.0550	0.000	1	122.4725	0.679	2	122.4725	0.679	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:2:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:O-2:H-1:	N-3:O-2:O-1:	N(CCHO)(COO)(H)	C(CC[6a]HH)(NCH)(OC)(H)	C(NCH)(OC)(O)	N(CCHO)(COO)(H)	C(CC[6a]HH)(NCH)(OC)(H)	C(NCH)(OC)(O)	122.3440	0.000	1	122.3440	0.000	1	122.3440	0.000	1	122.3440	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:C-2:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCHH)(NCH)(CN)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CCHH)(NCH)(CN)(H)	C(NCH)2(O)	129.7120	0.000	1	129.7120	0.000	1	129.7120	0.000	1	130.0897	1.221	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:O-2:H-1:	N-3:N-3:O-1:	N(CCHO)(CNO)(H)	C(CCHH)(NCH)(OC)(H)	C(NCH)2(O)	N(CCHO)(CNO)(H)	C(CCHH)(NCH)(OC)(H)	C(NCH)2(O)	130.2785	1.493	2	130.2785	2.228	2	130.2785	2.228	2	130.0897	1.221	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:C-2:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(NCH)(CC)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(NCH)(CC)(H)	C(CCCH)(NCH)(O)	121.7170	0.000	1	121.7170	0.000	1	122.4965	1.215	2	122.1837	0.901	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:C-2:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(NCH)(CH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(NCH)(CH)(H)	C(CHHN)(NCH)(O)	123.2760	0.000	1	123.2760	0.000	1	122.4965	1.215	2	122.1837	0.901	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-3:O-2:H-1:	C-4:N-3:O-1:	N(CCHO)(CCO)(H)	C(CH3)(NCH)(OH)(H)	C(CC[6a]HH)(NCH)(O)	N(CCHO)(CCO)(H)	C(CH3)(NCH)(OH)(H)	C(CC[6a]HH)(NCH)(O)	121.5580	0.000	1	121.5580	0.000	1	121.5580	0.000	1	122.1837	0.901	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	2:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	O-2:N-3:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(OC[6a])(NCH)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(OC[6a])(NCH)(O)	121.6120	0.000	1	121.6120	0.000	1	121.6120	0.000	1	121.6120	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:H-1:O-1:	N(CCCH)(CHO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(H)(O)	N(CCCH)(CHO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(H)(O)	121.5040	0.000	1	121.5040	0.000	1	121.5040	0.000	1	122.1200	0.759	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	N-3:H-1:O-1:	N(CC[6]CH)(CHO)(H)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	C(NCH)(H)(O)	N(CC[6]CH)(CHO)(H)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	C(NCH)(H)(O)	122.7360	0.000	1	122.7360	0.000	1	122.7360	0.000	1	122.1200	0.759	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CAsHH)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CAsHH)(COO)(NCH)(H)	C(NCH)(OC)(O)	121.8510	0.000	1	121.8510	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)(CCH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(CCH)(NCH)(H)	C(NCH)(OC)(O)	120.6973	0.040	3	120.6973	0.002	3	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	121.3178	1.194	13	121.3178	1.427	13	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	C(NCH)(OC)(O)	122.1260	0.000	1	122.1260	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(CCH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(CCH)(NCH)(H)	C(NCH)(OC)(O)	122.3342	0.427	6	122.3342	0.183	6	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(CCO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(CCO)(NCH)(H)	C(NCH)(OC)(O)	120.2330	0.000	1	120.2330	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	120.6686	1.584	41	120.6686	2.509	41	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(OC)(O)	120.6576	1.669	18	120.6576	2.784	18	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(COS)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(COS)(NCH)(H)	C(NCH)(OC)(O)	120.1785	0.559	2	120.1785	0.313	2	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHI)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHI)(CNO)(NCH)(H)	C(NCH)(OC)(O)	120.4280	0.000	1	120.4280	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHO)(CCH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHO)(CCH)(NCH)(H)	C(NCH)(OC)(O)	121.9950	0.000	1	121.9950	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHO)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHO)(CNO)(NCH)(H)	C(NCH)(OC)(O)	117.1530	0.000	1	117.1530	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHO)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHO)(COO)(NCH)(H)	C(NCH)(OC)(O)	120.5298	2.337	4	120.5298	5.462	4	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[5,6]HH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[5,6]HH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	119.7630	0.000	1	119.7630	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	121.2425	1.565	2	121.2425	2.449	2	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(NCH)(OC)(O)	121.0060	0.000	1	121.0060	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6]HH)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6]HH)(COO)(NCH)(H)	C(NCH)(OC)(O)	122.5230	0.000	1	122.5230	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]2H)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]2H)(CNO)(NCH)(H)	C(NCH)(OC)(O)	120.7580	0.000	1	120.7580	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	C(NCH)(OC)(O)	121.3600	0.000	1	121.3600	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]CH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]CH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	121.3720	0.000	1	121.3720	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]CH)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]CH)(COO)(NCH)(H)	C(NCH)(OC)(O)	120.7100	0.000	1	120.7100	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	121.0129	1.694	51	121.0129	2.869	51	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(NCH)(OC)(O)	121.4663	0.999	3	121.4663	0.997	3	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(NCH)(OC)(O)	119.5900	1.820	23	119.5900	3.314	23	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	C(NCH)(OC)(O)	122.9760	0.000	1	122.9760	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C(NCH)(OC)(O)	121.3680	0.000	1	121.3680	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CH3)(CHN)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CH3)(CHN)(NCH)(H)	C(NCH)(OC)(O)	121.5590	0.000	1	121.5590	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CH3)(CHO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CH3)(CHO)(NCH)(H)	C(NCH)(OC)(O)	119.0240	0.000	1	119.0240	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(NCH)(OC)(O)	120.2419	1.463	47	120.2419	2.140	47	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CH3)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CH3)(COO)(NCH)(H)	C(NCH)(OC)(O)	121.2180	3.308	3	121.2180	10.944	3	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CHHI)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CHHI)(COO)(NCH)(H)	C(NCH)(OC)(O)	119.7750	0.000	1	119.7750	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CHHO)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CHHO)(CNO)(NCH)(H)	C(NCH)(OC)(O)	119.7936	1.680	12	119.7936	2.821	12	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CHHO)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CHHO)(COO)(NCH)(H)	C(NCH)(OC)(O)	119.8040	0.000	1	119.8040	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CHHS)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CHHS)(COO)(NCH)(H)	C(NCH)(OC)(O)	121.0537	0.610	3	121.0537	0.372	3	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]HH)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]HH)(COO)(NCH)(H)	C(NCH)(OC)(O)	122.3660	0.000	1	122.3660	0.000	1	120.6292	2.676	251	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:S-2:S-1:	N(CCCH)(CSS)(H)	C(CH3)(COO)(NCH)(H)	C(NCH)(SC)(S)	N(CCCH)(CSS)(H)	C(CH3)(COO)(NCH)(H)	C(NCH)(SC)(S)	123.0273	0.675	3	123.0273	0.456	3	123.0273	0.456	3	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[3]-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[3]CH)(COO)(H)	C(C[3]C[3]2H)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CC[3]CH)(COO)(H)	C(C[3]C[3]2H)(COO)(NCH)(H)	C(NCH)(OC)(O)	120.0662	2.244	4	120.0662	5.034	4	120.0662	5.034	4	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5,6]-4:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[5,6]C[6a]H)(COO)(H)	C(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5,6]C[6a]H)(COO)(H)	C(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	122.5220	0.000	1	122.5220	0.000	1	122.5220	0.000	1	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	C(NCH)(OC)(O)	123.1030	0.000	2	123.1030	0.000	2	121.5572	3.186	4	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	C(NCH)(OC)(O)	120.0115	0.005	2	120.0115	0.000	2	121.5572	3.186	4	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	121.4430	0.000	1	121.4430	0.000	1	121.8607	0.566	9	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	121.9790	0.000	1	121.9790	0.000	1	121.8607	0.566	9	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	121.5683	0.773	3	121.5683	0.597	3	121.8607	0.566	9	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	121.0660	0.000	1	121.0660	0.000	1	121.8607	0.566	9	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	121.7350	0.000	1	121.7350	0.000	1	121.8607	0.566	9	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	122.9090	0.201	2	122.9090	0.040	2	121.8607	0.566	9	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[6]-4:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	121.4520	0.000	1	121.4520	0.000	1	121.4520	0.000	1	120.7114	2.710	273	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(CCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CC[5a]C)(NCH)(H)	N(CCCH)(CCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CC[5a]C)(NCH)(H)	129.9825	2.406	2	129.9825	5.790	2	129.9825	5.790	2	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCH)(NCH)(O)	122.8220	0.209	4	122.8220	0.044	4	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCH)(NCH)(O)	121.9220	0.000	1	121.9220	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCN)(NCH)(O)	121.4120	0.000	1	121.4120	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CNO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CNO)(NCH)(O)	121.0680	0.000	1	121.0680	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCH)(NCH)(O)	122.2020	0.000	1	122.2020	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCH)(NCH)(O)	124.4090	0.000	1	124.4090	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCH)(NCH)(O)	124.1163	2.541	3	124.1163	6.458	3	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CNS)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CNS)(NCH)(O)	122.7460	1.624	2	122.7460	2.636	2	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCC)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCC)(NCH)(O)	123.3930	0.000	1	123.3930	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCN)(NCH)(O)	122.1110	0.000	1	122.1110	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCN)(NCH)(O)	123.2030	0.000	1	123.2030	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CNO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CNO)(NCH)(O)	123.0015	0.930	2	123.0015	0.865	2	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCH)(NCH)(O)	121.5440	0.000	1	121.5440	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCO)(NCH)(O)	124.6080	0.000	1	124.6080	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCH)(NCH)(O)	122.4460	0.197	2	122.4460	0.039	2	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCN)(NCH)(O)	120.8995	1.034	2	120.8995	1.070	2	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCH)(NCH)(O)	121.6170	0.000	1	121.6170	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCN)(NCH)(O)	122.1480	0.000	1	122.1480	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CHH)(NCH)(O)	122.5850	0.000	1	122.5850	0.000	1	122.6445	1.707	28	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:S-1:	N(CCCH)(CCS)(H)	C(CCHH)(COO)(NCH)(H)	C(CNO)(NCH)(S)	N(CCCH)(CCS)(H)	C(CCHH)(COO)(NCH)(H)	C(CNO)(NCH)(S)	125.1080	0.840	2	125.1080	0.706	2	125.2617	0.269	4	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:S-1:	N(CCCH)(CCS)(H)	C(CCHH)(COO)(NCH)(H)	C(CNS)(NCH)(S)	N(CCCH)(CCS)(H)	C(CCHH)(COO)(NCH)(H)	C(CNS)(NCH)(S)	125.4155	0.080	2	125.4155	0.006	2	125.2617	0.269	4	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CC3)(CNO)(NCH)(H)	C(NC[6a]H)(NCH)(O)	N(CCCH)(CNO)(H)	C(CC3)(CNO)(NCH)(H)	C(NC[6a]H)(NCH)(O)	116.7830	0.362	2	116.7830	0.131	2	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NCH)(NCN)(O)	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NCH)(NCN)(O)	118.8530	1.454	2	118.8530	2.114	2	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCCH)(COO)(NCH)(H)	C(NCH)(NCO)(O)	N(CCCH)(CNO)(H)	C(CCCH)(COO)(NCH)(H)	C(NCH)(NCO)(O)	118.8190	0.000	1	118.8190	0.000	1	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(NHH)(O)	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(NHH)(O)	121.1230	2.096	5	121.1230	4.392	5	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)2(O)	121.6240	0.000	1	121.6240	0.000	1	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(NC[6a]H)(NCH)(O)	N(CCCH)(CNO)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(NC[6a]H)(NCH)(O)	118.3410	0.000	1	118.3410	0.000	1	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NCH)2(O)	128.7050	0.003	2	128.7050	0.000	2	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(NCH)(NCN)(O)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(NCH)(NCN)(O)	120.9110	0.000	1	120.9110	0.000	1	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(NCH)2(O)	120.6420	1.198	6	120.6420	1.436	6	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CH3)(COO)(NCH)(H)	C(NCH)(NCN)(O)	N(CCCH)(CNO)(H)	C(CH3)(COO)(NCH)(H)	C(NCH)(NCN)(O)	118.1670	0.000	1	118.1670	0.000	1	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CH3)(COO)(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CH3)(COO)(NCH)(H)	C(NCH)2(O)	122.6580	0.000	1	122.6580	0.000	1	120.8117	9.706	23	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CCCH)(COO)(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CCCH)(COO)(NCH)(H)	C(NCH)2(S)	124.4260	0.000	1	124.4260	0.000	1	123.3249	1.413	9	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(NCH)2(S)	124.5020	0.000	1	124.5020	0.000	1	123.3249	1.413	9	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(NCH)2(S)	123.7820	0.000	1	123.7820	0.000	1	123.3249	1.413	9	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CCCH)(CNS)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6a]H)(NCH)(S)	121.3200	0.000	1	121.3200	0.000	1	123.3249	1.413	9	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(NCH)2(S)	123.3572	1.115	4	123.3572	1.244	4	123.3249	1.413	9	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CH3)(COO)(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CH3)(COO)(NCH)(H)	C(NCH)2(S)	122.4650	0.000	1	122.4650	0.000	1	123.3249	1.413	9	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:N-3:H-1:	N-3:N-3:O-1:	N(CCHN)(CNO)(H)	C(CCHH)(NCH)2(H)	C(NCH)2(O)	N(CCHN)(CNO)(H)	C(CCHH)(NCH)2(H)	C(NCH)2(O)	122.4890	0.000	1	122.4890	0.000	1	122.4890	0.000	1	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6,6]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6,6]C[6a]H)(CC[6a]O)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6,6]C[6a]H)(CC[6a]O)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	121.2230	0.000	1	121.2230	0.000	1	121.2230	0.000	1	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6,6]-4:C[6a]-3:N-3:H-1:	N-3:N-3:S-1:	N(CC[6,6]C[6a]H)(CNS)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	C(NCH)2(S)	N(CC[6,6]C[6a]H)(CNS)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	C(NCH)2(S)	123.9100	0.639	2	123.9100	0.409	2	123.8397	0.219	3	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6,6]-4:C[6a]-3:N-3:H-1:	N-3:N-3:S-1:	N(CC[6,6]C[6a]H)(CNS)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CC[6,6]C[6a]H)(CNS)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	C(NC[6a]H)(NCH)(S)	123.6990	0.000	1	123.6990	0.000	1	123.8397	0.219	3	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	120.4810	0.000	1	120.4810	0.000	1	120.4810	0.000	1	122.4911	7.096	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:N-2:	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)2(NC)	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)2(NC)	122.8240	0.000	1	122.8240	0.000	1	125.4430	4.180	5	125.3563	2.815	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:N-2:	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)2(NN)	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)2(NN)	126.0978	1.648	4	126.0978	2.715	4	125.4430	4.180	5	125.3563	2.815	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:S-2:	N(CCCH)(CNS)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(NCH)2(SRu)	N(CCCH)(CNS)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(NCH)2(SRu)	125.1395	0.194	2	125.1395	0.038	2	125.1395	0.038	2	125.3563	2.815	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:C-3:N-3:	N(CCCH)(CCC)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCH)(CCO)(NCH)	N(CCCH)(CCC)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCH)(CCO)(NCH)	126.4380	0.571	2	126.4380	0.326	2	126.4380	0.326	2	125.5527	1.241	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CCCH)(COO)(NCH)(H)	C(NCC)2(NCH)	N(CCCH)(CNN)(H)	C(CCCH)(COO)(NCH)(H)	C(NCC)2(NCH)	124.6690	0.000	1	124.6690	0.000	1	125.1986	1.232	5	125.5527	1.241	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(NCC)2(NCH)	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(NCC)2(NCH)	124.9190	0.000	1	124.9190	0.000	1	125.1986	1.232	5	125.5527	1.241	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(NHH)2	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(NHH)2	125.1140	1.896	2	125.1140	3.597	2	125.1986	1.232	5	125.5527	1.241	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)2(NHH)	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)2(NHH)	126.1770	0.000	1	126.1770	0.000	1	125.1986	1.232	5	125.5527	1.241	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CBrHH)(CCH)(NCH)(H)	C(CCl3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CBrHH)(CCH)(NCH)(H)	C(CCl3)(NCH)(O)	121.1480	0.000	1	121.1480	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	123.4180	0.000	1	123.4180	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	121.6750	0.000	1	121.6750	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	C(CC[6a]3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	C(CC[6a]3)(NCH)(O)	123.1130	0.000	1	123.1130	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(NCH)(O)	122.8580	0.000	1	122.8580	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCHO)(NCH)(O)	124.6610	0.000	1	124.6610	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CCO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CCO)(NCH)(H)	C(CCHH)(NCH)(O)	124.0620	0.000	1	124.0620	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	121.5204	1.350	5	121.5204	1.823	5	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHH)(NCH)(O)	120.9723	1.879	3	120.9723	3.531	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	121.6641	1.836	28	121.6641	3.370	28	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CH3)(NCH)(O)	123.1292	0.552	5	123.1292	0.304	5	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	121.7248	1.750	5	121.7248	3.062	5	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	121.6087	1.322	3	121.6087	1.747	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCCN)(NCH)(O)	121.7525	1.167	8	121.7525	1.362	8	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	122.4880	0.953	16	122.4880	0.907	16	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	121.7492	1.568	32	121.7492	2.458	32	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHO)(NCH)(O)	121.4604	0.913	5	121.4604	0.833	5	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CC[5]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CC[5]HH)(NCH)(O)	120.9095	0.566	2	120.9095	0.321	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	125.9610	0.000	1	125.9610	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CC[6a]3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CC[6a]3)(NCH)(O)	124.0550	0.000	1	124.0550	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CF3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CF3)(NCH)(O)	120.7310	0.000	1	120.7310	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CH3)(NCH)(O)	122.1968	2.363	5	122.1968	5.586	5	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	121.3845	0.949	10	121.3845	0.901	10	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CHHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CHHO)(NCH)(O)	120.5302	1.525	4	120.5302	2.325	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CN[6]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CN[6]HH)(NCH)(O)	124.5600	4.049	2	124.5600	16.394	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CN[6a]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CN[6a]HH)(NCH)(O)	122.4045	1.331	2	122.4045	1.773	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CCC)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CCC)(NCH)(H)	C(CH3)(NCH)(O)	122.2220	1.199	3	122.2220	1.437	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(NCH)(O)	123.6397	0.933	3	123.6397	0.870	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CHO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CHO)(NCH)(H)	C(CCHN)(NCH)(O)	119.0720	0.000	1	119.0720	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	121.2700	1.473	20	121.2700	2.170	20	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHH)(NCH)(O)	121.3573	1.298	12	121.3573	1.685	12	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	121.1693	1.606	72	121.1693	2.578	72	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CH3)(NCH)(O)	122.2338	1.447	5	122.2338	2.095	5	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	122.7388	0.737	9	122.7388	0.544	9	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CC3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CC3)(NCH)(O)	119.9200	0.454	2	119.9200	0.206	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	120.9350	1.072	2	120.9350	1.149	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCCN)(NCH)(O)	121.3180	1.182	4	121.3180	1.398	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	124.0063	2.484	10	124.0063	6.170	10	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	122.3361	2.339	55	122.3361	5.470	55	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHS)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHS)(NCH)(O)	128.2937	1.204	3	128.2937	1.450	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CC[6a]3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CC[6a]3)(NCH)(O)	124.7640	0.000	1	124.7640	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CC[6a]HO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CC[6a]HO)(NCH)(O)	126.9810	0.000	1	126.9810	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CH3)(NCH)(O)	121.7652	0.379	4	121.7652	0.143	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	122.2376	1.453	10	122.2376	2.111	10	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CHHS)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CHHS)(NCH)(O)	120.2110	0.000	1	120.2110	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	121.5185	1.999	6	121.5185	3.997	6	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	122.1540	0.455	2	122.1540	0.207	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	120.9915	0.006	2	120.9915	0.000	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	C(CH3)(NCH)(O)	122.7610	0.484	2	122.7610	0.234	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	123.5590	0.021	2	123.5590	0.000	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	120.7960	1.020	3	120.7960	1.041	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CN[5]O)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CN[5]O)(NCH)(H)	C(CH3)(NCH)(O)	122.1425	0.269	2	122.1425	0.073	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	123.4165	2.299	2	123.4165	5.285	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	121.6725	1.273	4	121.6725	1.620	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHO)(NCH)(O)	124.2170	0.000	1	124.2170	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CC[6a]3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CC[6a]3)(NCH)(O)	122.6180	0.000	1	122.6180	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CC[6a]CH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CC[6a]CH)(NCH)(O)	121.9325	0.921	4	121.9325	0.849	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CH3)(NCH)(O)	121.9419	0.986	7	121.9419	0.972	7	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	122.6110	0.000	1	122.6110	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6]HH)(COO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6]HH)(COO)(NCH)(H)	C(CH3)(NCH)(O)	121.9797	0.068	3	121.9797	0.005	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	121.7925	0.078	2	121.7925	0.006	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCCH)(NCH)(O)	124.3730	0.000	1	124.3730	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCCN)(NCH)(O)	123.4260	1.675	4	123.4260	2.807	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCHN)(NCH)(O)	121.9485	1.937	2	121.9485	3.751	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CH3)(NCH)(O)	123.2480	0.000	1	123.2480	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCCH)(NCH)(O)	121.3900	0.000	1	121.3900	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	121.4100	2.652	14	121.4100	7.035	14	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHH)(NCH)(O)	121.9450	0.000	1	121.9450	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	121.5678	1.305	26	121.5678	1.703	26	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CC[6]CH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CC[6]CH)(NCH)(O)	122.0450	0.000	1	122.0450	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CC[6a]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CC[6a]HH)(NCH)(O)	122.8230	0.000	1	122.8230	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CH3)(NCH)(O)	123.7750	0.635	4	123.7750	0.404	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	122.6525	1.528	11	122.6525	2.335	11	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CN[5]CH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CN[5]CH)(NCH)(O)	122.5520	0.000	1	122.5520	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CN[5a]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CN[5a]HH)(NCH)(O)	122.5360	0.000	1	122.5360	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(CCHN)(NCH)(O)	122.5157	2.313	3	122.5157	5.352	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(CCHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(CCHO)(NCH)(O)	124.0290	0.000	1	124.0290	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(CC[5]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(CC[5]HH)(NCH)(O)	124.4290	0.000	1	124.4290	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(CH3)(NCH)(O)	121.3105	0.916	2	121.3105	0.839	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC3)(NCH)(O)	121.7005	1.101	4	121.7005	1.212	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	121.9810	0.000	1	121.9810	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCCN)(NCH)(O)	121.2412	1.698	9	121.2412	2.884	9	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	121.4340	1.052	11	121.4340	1.108	11	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	122.0614	1.186	31	122.0614	1.407	31	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[5,6]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[5,6]HH)(NCH)(O)	120.3320	0.474	2	120.3320	0.224	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[5]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[5]HH)(NCH)(O)	120.6600	0.000	1	120.6600	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	121.0245	0.508	2	121.0245	0.258	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6]CH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6]CH)(NCH)(O)	122.8350	0.000	1	122.8350	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6]HH)(NCH)(O)	124.6960	0.000	1	124.6960	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6a]3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6a]3)(NCH)(O)	123.3790	0.000	1	123.3790	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6a]CH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6a]CH)(NCH)(O)	121.5020	0.000	1	121.5020	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6a]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6a]HH)(NCH)(O)	121.9140	0.000	1	121.9140	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6a]HN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6a]HN)(NCH)(O)	120.3680	0.839	3	120.3680	0.704	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CH3)(NCH)(O)	121.3797	0.817	16	121.3797	0.668	16	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	121.2418	2.317	6	121.2418	5.369	6	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CHHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CHHO)(NCH)(O)	120.1430	1.629	7	120.1430	2.654	7	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CN[5a]FF)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CN[5a]FF)(NCH)(O)	121.6940	0.000	1	121.6940	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HN)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HN)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	125.5105	0.165	2	125.5105	0.027	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C(CH3)(NCH)(O)	121.4090	0.000	1	121.4090	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CCH)(NCH)(H)	C(CC[6a]CO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CCH)(NCH)(H)	C(CC[6a]CO)(NCH)(O)	120.9950	0.000	1	120.9950	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CHH)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CHH)(NCH)(H)	C(CHHN)(NCH)(O)	123.4670	0.000	1	123.4670	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	120.5870	1.188	8	120.5870	1.410	8	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHH)(NCH)(O)	120.7850	0.000	1	120.7850	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	120.8597	1.894	27	120.8597	3.588	27	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHO)(NCH)(O)	122.2170	0.000	1	122.2170	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CC[6]CH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CC[6]CH)(NCH)(O)	121.0580	0.451	3	121.0580	0.203	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CC[6a]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CC[6a]HH)(NCH)(O)	119.0910	0.000	1	119.0910	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CF3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CF3)(NCH)(O)	119.2160	0.000	1	119.2160	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CH3)(NCH)(O)	121.7786	0.236	5	121.7786	0.055	5	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	121.9870	0.000	1	121.9870	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CHHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CHHO)(NCH)(O)	122.1125	2.105	2	122.1125	4.431	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CN[4]CC)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CN[4]CC)(NCH)(O)	120.4740	0.682	2	120.4740	0.465	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CN[6]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CN[6]HH)(NCH)(O)	124.1320	0.000	1	124.1320	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	120.2810	0.000	1	120.2810	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCCN)(NCH)(O)	121.2848	0.394	4	121.2848	0.155	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	120.3430	0.000	1	120.3430	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	121.8778	1.298	29	121.8778	1.684	29	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CH3)(NCH)(O)	120.9532	0.919	6	120.9532	0.845	6	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	120.4836	0.834	32	120.4836	0.695	32	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CN[6a]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CN[6a]HH)(NCH)(O)	120.7250	0.000	1	120.7250	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHO)(CCH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(CCH)(NCH)(H)	C(CCHN)(NCH)(O)	127.4820	0.000	1	127.4820	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHO)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	123.4895	0.366	2	123.4895	0.134	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	121.8607	1.624	3	121.8607	2.637	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCCH)(NCH)(O)	124.1140	0.000	1	124.1140	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCCN)(NCH)(O)	121.2080	0.000	1	121.2080	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHH)(NCH)(O)	122.1372	0.608	4	122.1372	0.369	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	121.8010	1.124	4	121.8010	1.263	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	122.9506	0.071	7	122.9506	0.005	7	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	C(CCCN)(NCH)(O)	119.9650	0.000	1	119.9650	0.000	1	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	C(CCHH)(NCH)(O)	121.3792	0.360	4	121.3792	0.130	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	121.8023	1.750	3	121.8023	3.062	3	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	C(CHHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	C(CHHO)(NCH)(O)	122.6235	1.050	2	122.6235	1.103	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	121.2403	1.909	4	121.2403	3.646	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	C(CCHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	C(CCHO)(NCH)(O)	122.0165	2.516	4	122.0165	6.328	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	C(CH3)(NCH)(O)	121.4021	1.242	10	121.4021	1.542	10	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	C(CHHN)(NCH)(O)	121.7560	1.176	4	121.7560	1.384	4	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CSeCH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CSeCH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	123.1580	0.406	2	123.1580	0.165	2	121.7754	2.972	771	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[5]H)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]C[5]H)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(NCH)(H)	C(CH3)(NCH)(O)	123.1145	0.718	2	123.1145	0.515	2	122.7387	0.681	3	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]C[5]H)(CCO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6a]C[5]H)(CCO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C(CH3)(NCH)(O)	121.9870	0.000	1	121.9870	0.000	1	122.7387	0.681	3	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CCHO)(NCH)(O)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CCHO)(NCH)(O)	124.3152	1.182	4	124.3152	1.398	4	123.9562	1.693	5	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C(CH3)(NCH)(O)	122.5200	0.000	1	122.5200	0.000	1	123.9562	1.693	5	121.7931	2.986	779	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:N-3:	N(CCCH)(CCC)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHH)(CCH)(NCH)	N(CCCH)(CCC)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHH)(CCH)(NCH)	126.9580	0.000	1	126.9580	0.000	1	127.8927	0.754	3	127.8927	0.754	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:N-3:	N(CCCH)(CCC)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CH3)(CCH)(NCH)	N(CCCH)(CCC)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CH3)(CCH)(NCH)	128.6740	0.000	1	128.6740	0.000	1	127.8927	0.754	3	127.8927	0.754	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:N-3:	N(CCCH)(CCC)(H)	C(CHHO)(COO)(NCH)(H)	C(CH3)(CCH)(NCH)	N(CCCH)(CCC)(H)	C(CHHO)(COO)(NCH)(H)	C(CH3)(CCH)(NCH)	128.0460	0.000	1	128.0460	0.000	1	127.8927	0.754	3	127.8927	0.754	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:2:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:S-2:	C-4:N-3:O-1:	N(CCCS)(CCO)(H)	C(CCHO)(COO)(NCH)(SC)	C(CH3)(NCH)(O)	N(CCCS)(CCO)(H)	C(CCHO)(COO)(NCH)(SC)	C(CH3)(NCH)(O)	126.8350	0.000	1	126.8350	0.000	1	126.8350	0.000	1	126.8350	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:C-3:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CC[6]HH)(CHH)2(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CC[6]HH)(CHH)2(NCH)	C(NCH)(OC)(O)	129.3120	0.000	1	129.3120	0.000	1	129.3120	0.000	1	129.3120	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:3:	3:3:3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:	N(CC[6a]2C[5])(CNN)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NCH)	C(NCH)3	N(CC[6a]2C[5])(CNN)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NCH)	C(NCH)3	128.1055	1.190	2	128.1055	1.416	2	128.1055	1.416	2	128.1055	1.416	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CCHH)(COO)2(NCH)	C(CH3)(NCH)(O)	N(CC3)(CCO)(H)	C(CCHH)(COO)2(NCH)	C(CH3)(NCH)(O)	120.0160	0.000	1	120.0160	0.000	1	122.9750	17.511	2	122.9750	17.511	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:3:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CC[6a]HH)(CNO)(COO)(NCH)	C(CH3)(NCH)(O)	N(CC3)(CCO)(H)	C(CC[6a]HH)(CNO)(COO)(NCH)	C(CH3)(NCH)(O)	125.9340	0.000	1	125.9340	0.000	1	122.9750	17.511	2	122.9750	17.511	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	2:2:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-2:O-2:N-3:	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	C(NC[5a])(OC[6a])(NCH)	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	C(NC[5a])(OC[6a])(NCH)	126.0510	0.590	2	126.0510	0.348	2	126.0510	0.348	2	126.0510	0.348	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	2:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	O-2:N-3:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(OC[5])(NCH)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(OC[5])(NCH)(O)	122.3115	0.476	2	122.3115	0.226	2	122.3115	0.226	2	122.3115	0.226	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	2:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-2:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[5])(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[5])(NCH)2	123.4290	4.636	3	123.4290	21.490	3	124.4193	5.949	18	124.4193	5.949	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	2:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-2:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6])(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6])(NCH)2	125.4965	2.816	2	125.4965	7.932	2	124.4193	5.949	18	124.4193	5.949	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	2:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-2:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a])(NCH)(NCP)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a])(NCH)(NCP)	124.6590	0.000	1	124.6590	0.000	1	124.4193	5.949	18	124.4193	5.949	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	2:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-2:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a])(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a])(NCH)2	124.4673	2.020	12	124.4673	4.079	12	124.4193	5.949	18	124.4193	5.949	18	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-2:H-1:	N(CCCH)(CHN)(H)	C(CH3)2(NCH)(H)	C(NCH)(NC)(H)	N(CCCH)(CHN)(H)	C(CH3)2(NCH)(H)	C(NCH)(NC)(H)	123.3940	0.000	1	123.3940	0.000	1	123.3940	0.000	1	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-2:O-1:	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	C(NCH)(NS)(O)	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	C(NCH)(NS)(O)	122.9650	0.515	2	122.9650	0.265	2	122.9650	0.265	2	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CBrCH)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CBrCH)(CH3)(NCH)(H)	C(NCH)(OC)(O)	121.2770	0.000	1	121.2770	0.000	1	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	123.1754	0.413	11	123.1754	0.171	11	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	123.0470	1.235	4	123.0470	1.526	4	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)(CCHS)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(CCHS)(NCH)(H)	C(NCH)(OC)(O)	122.9470	0.000	1	122.9470	0.000	1	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	122.1517	0.861	3	122.1517	0.742	3	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)(CHHO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(CHHO)(NCH)(H)	C(NCH)(OC)(O)	123.5650	0.000	1	123.5650	0.000	1	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)2(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)2(NCH)(H)	C(NCH)(OC)(O)	124.2274	2.118	5	124.2274	4.486	5	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCFF)(CHHO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCFF)(CHHO)(NCH)(H)	C(NCH)(OC)(O)	122.6980	0.000	1	122.6980	0.000	1	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(CCHN)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(CCHN)(NCH)(H)	C(NCH)(OC)(O)	121.2360	0.000	1	121.2360	0.000	1	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	122.0650	1.267	2	122.0650	1.606	2	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(CH3)(NCH)(H)	C(NCH)(OC)(O)	123.0970	0.568	4	123.0970	0.323	4	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	122.3400	1.095	2	122.3400	1.198	2	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)2(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)2(NCH)(H)	C(NCH)(OC)(O)	119.0720	0.443	2	119.0720	0.196	2	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHN)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHN)(CH3)(NCH)(H)	C(NCH)(OC)(O)	123.5820	0.000	1	123.5820	0.000	1	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[5a]CH)(CC[5a]HH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[5a]CH)(CC[5a]HH)(NCH)(H)	C(NCH)(OC)(O)	121.2450	1.047	2	121.2450	1.095	2	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	123.8230	0.000	1	123.8230	0.000	1	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]CO)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]CO)(CH3)(NCH)(H)	C(NCH)(OC)(O)	124.3370	0.308	2	124.3370	0.095	2	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	121.5983	0.720	4	121.5983	0.519	4	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	122.9862	1.323	4	122.9862	1.749	4	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	C(NCH)(OC)(O)	122.9085	1.611	2	122.9085	2.597	2	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	122.6160	0.611	2	122.6160	0.373	2	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CHHS)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CHHS)(NCH)(H)	C(NCH)(OC)(O)	122.1230	0.000	1	122.1230	0.000	1	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CPdOO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CPdOO)(NCH)(H)	C(NCH)(OC)(O)	120.5310	0.000	1	120.5310	0.000	1	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CH3)2(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CH3)2(NCH)(H)	C(NCH)(OC)(O)	120.4863	1.394	3	120.4863	1.945	3	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CHHN)(CC3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CHHN)(CC3)(NCH)(H)	C(NCH)(OC)(O)	122.1890	0.000	1	122.1890	0.000	1	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CHHN)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CHHN)(CH3)(NCH)(H)	C(NCH)(OC)(O)	122.7405	0.825	2	122.7405	0.681	2	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CHHO)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CHHO)(CH3)(NCH)(H)	C(NCH)(OC)(O)	121.6988	1.133	5	121.6988	1.284	5	122.5218	2.039	69	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:P-4:N-3:H-1:	N-3:O-2:O-1:	N(CCHP)(COO)(H)	C(CCHH)(PCOO)(NCH)(H)	C(NCH)(OC)(O)	N(CCHP)(COO)(H)	C(CCHH)(PCOO)(NCH)(H)	C(NCH)(OC)(O)	120.2430	0.000	1	120.2430	0.000	1	120.2430	0.000	1	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:S-4:N-3:H-1:	N-3:O-2:O-1:	N(CCHS)(COO)(H)	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	C(NCH)(OC)(O)	N(CCHS)(COO)(H)	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	C(NCH)(OC)(O)	122.3690	0.000	1	122.3690	0.000	1	122.3690	0.000	1	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[3]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[3]CH)(COO)(H)	C(C[3]C[3]O[3]H)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CC[3]CH)(COO)(H)	C(C[3]C[3]O[3]H)(CH3)(NCH)(H)	C(NCH)(OC)(O)	122.4790	1.006	2	122.4790	1.011	2	122.4790	1.011	2	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[3x6]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C(NCH)(OC)(O)	121.6480	0.000	1	121.6480	0.000	1	121.6797	0.149	3	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[3x6]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	121.6955	0.545	2	121.6955	0.297	2	121.6797	0.149	3	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[4]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CCCH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CCCH)(NCH)(H)	C(NCH)(OC)(O)	121.6640	0.000	1	121.6640	0.000	1	122.0010	0.162	6	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[4]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CH3)(NCH)(H)	C(NCH)(OC)(O)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CH3)(NCH)(H)	C(NCH)(OC)(O)	121.9057	0.291	3	121.9057	0.085	3	122.0010	0.162	6	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[4]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHO)(NCH)(H)	C(NCH)(OC)(O)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHO)(NCH)(H)	C(NCH)(OC)(O)	122.7020	0.000	1	122.7020	0.000	1	122.0010	0.162	6	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[4]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHS)(NCH)(H)	C(NCH)(OC)(O)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHS)(NCH)(H)	C(NCH)(OC)(O)	121.9230	0.000	1	121.9230	0.000	1	122.0010	0.162	6	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	122.1020	0.000	1	122.1020	0.000	1	122.0500	0.801	7	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	C(NCH)(OC)(O)	123.2750	0.000	1	123.2750	0.000	1	122.0500	0.801	7	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2H)(CHHO)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2H)(CHHO)(NCH)(H)	C(NCH)(OC)(O)	122.0220	0.000	1	122.0220	0.000	1	122.0500	0.801	7	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	C(NCH)(OC)(O)	121.3943	0.865	3	121.3943	0.749	3	122.0500	0.801	7	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	C(NCH)(OC)(O)	122.7680	0.000	1	122.7680	0.000	1	122.0500	0.801	7	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:S-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5]HS)(COO)(H)	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	C(NCH)(OC)(O)	N(CC[5]HS)(COO)(H)	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	C(NCH)(OC)(O)	121.2790	0.000	1	121.2790	0.000	1	121.2790	0.000	1	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	C(NCH)(OC)(O)	122.6515	0.882	2	122.6515	0.778	2	122.3162	0.524	4	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	C(NCH)(OC)(O)	121.9810	0.588	2	121.9810	0.346	2	122.3162	0.524	4	122.4004	1.660	97	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-2:	N(CCCH)(COO)(H)	C(CH3)2(NCH)(H)	C(NCH)(OCo)2	N(CCCH)(COO)(H)	C(CH3)2(NCH)(H)	C(NCH)(OCo)2	123.1900	0.000	1	123.1900	0.000	1	123.1900	0.000	1	124.6891	1.493	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:S-2:N-2:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)(SCu)(NN)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)(SCu)(NN)	124.8098	1.637	5	124.8098	2.678	5	124.8557	1.367	9	124.6891	1.493	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:S-2:N-2:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)(SCu)(NP)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)(SCu)(NP)	125.2860	0.000	1	125.2860	0.000	1	124.8557	1.367	9	124.6891	1.493	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:S-2:N-2:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)(SZn)(NN)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)(SZn)(NN)	124.7887	0.080	3	124.7887	0.006	3	124.8557	1.367	9	124.6891	1.493	10	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(CCH)(H)	C(CH3)2(NCH)(H)	C(CCC)(NCH)(H)	N(CCCH)(CCH)(H)	C(CH3)2(NCH)(H)	C(CCC)(NCH)(H)	123.8500	0.000	1	123.8500	0.000	1	123.8500	0.000	1	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CHHO)(NCH)(H)	C(CNO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CHHO)(NCH)(H)	C(CNO)(NCH)(O)	125.1555	0.156	2	125.1555	0.024	2	123.8266	1.249	11	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	C(CCH)(NCH)(O)	123.1010	0.000	1	123.1010	0.000	1	123.8266	1.249	11	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CHHN)(NCH)(H)	C(CNO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CHHN)(NCH)(H)	C(CNO)(NCH)(O)	123.6965	1.236	4	123.6965	1.527	4	123.8266	1.249	11	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CHHO)(NCH)(H)	C(CCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CHHO)(NCH)(H)	C(CCH)(NCH)(O)	121.9350	0.000	1	121.9350	0.000	1	123.8266	1.249	11	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCC)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCC)(NCH)(O)	123.8490	0.000	1	123.8490	0.000	1	123.8266	1.249	11	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(COO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(COO)(NCH)(O)	123.8540	0.000	1	123.8540	0.000	1	123.8266	1.249	11	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHO)(CH3)(NCH)(H)	C(CCO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(CH3)(NCH)(H)	C(CCO)(NCH)(O)	124.2570	0.000	1	124.2570	0.000	1	123.8266	1.249	11	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:S-1:	N(CCCH)(CCS)(H)	C(CH3)2(NCH)(H)	C(CCC)(NCH)(S)	N(CCCH)(CCS)(H)	C(CH3)2(NCH)(H)	C(CCC)(NCH)(S)	127.1520	0.000	1	127.1520	0.000	1	127.1520	0.000	1	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:H-1:	N(CCCH)(CHN)(H)	C(CH3)2(NCH)(H)	C(NBC)(NCH)(H)	N(CCCH)(CHN)(H)	C(CH3)2(NCH)(H)	C(NBC)(NCH)(H)	123.3220	0.000	1	123.3220	0.000	1	123.3220	0.000	1	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCCH)(CHHN)(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CCCH)(CHHN)(NCH)(H)	C(NCH)2(O)	123.7310	1.185	2	123.7310	1.404	2	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCHH)(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	N(CCCH)(CNO)(H)	C(CCHH)(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	121.0775	0.817	2	121.0775	0.667	2	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCHH)(CHHN)(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CCHH)(CHHN)(NCH)(H)	C(NCH)2(O)	122.0062	2.319	4	122.0062	5.380	4	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCHH)(CHHO)(NCH)(H)	C(NC[6a]H)(NCH)(O)	N(CCCH)(CNO)(H)	C(CCHH)(CHHO)(NCH)(H)	C(NC[6a]H)(NCH)(O)	122.4460	0.000	1	122.4460	0.000	1	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	C(NCH)2(O)	122.7996	1.054	9	122.7996	1.110	9	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	C(NC[3x6]H)(NCH)(O)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	C(NC[3x6]H)(NCH)(O)	122.9070	0.000	1	122.9070	0.000	1	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	C(NC[6a]H)(NCH)(O)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	C(NC[6a]H)(NCH)(O)	122.1842	1.830	5	122.1842	3.351	5	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	C(NCC)(NCH)(O)	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	C(NCC)(NCH)(O)	121.9265	1.027	2	121.9265	1.056	2	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	C(NCH)2(O)	122.5760	0.157	3	122.5760	0.025	3	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	C(NNiC)(NCH)(O)	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	C(NNiC)(NCH)(O)	121.1403	1.011	4	121.1403	1.022	4	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	C(NCH)2(O)	122.3103	1.223	6	122.3103	1.495	6	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	C(NC[3x6]H)(NCH)(O)	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	C(NC[3x6]H)(NCH)(O)	122.3793	1.232	3	122.3793	1.518	3	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CHHP)(CC3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	N(CCCH)(CNO)(H)	C(CHHP)(CC3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	124.5760	0.000	1	124.5760	0.000	1	122.3449	1.817	43	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CC3)(CH3)(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CC3)(CH3)(NCH)(H)	C(NCH)2(S)	126.3220	1.014	4	126.3220	1.028	4	125.8542	0.993	20	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CCCH)(CH3)(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CCCH)(CH3)(NCH)(H)	C(NCH)2(S)	125.3360	0.000	1	125.3360	0.000	1	125.8542	0.993	20	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CCCH)(CHHN)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CCCH)(CNS)(H)	C(CCCH)(CHHN)(NCH)(H)	C(NC[6a]H)(NCH)(S)	123.9270	0.000	1	123.9270	0.000	1	125.8542	0.993	20	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CCHH)(CH3)(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CCHH)(CH3)(NCH)(H)	C(NCH)2(S)	125.0425	0.228	2	125.0425	0.052	2	125.8542	0.993	20	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CCHH)2(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CCHH)2(NCH)(H)	C(NCH)2(S)	127.4480	0.000	1	127.4480	0.000	1	125.8542	0.993	20	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)(NHP)(S)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)(NHP)(S)	125.5417	0.076	4	125.5417	0.006	4	125.8542	0.993	20	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)2(S)	125.9090	1.295	3	125.9090	1.678	3	125.8542	0.993	20	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NC[6a]H)(NCH)(S)	126.5030	1.310	2	126.5030	1.715	2	125.8542	0.993	20	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CHHN)(CC3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CCCH)(CNS)(H)	C(CHHN)(CC3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	126.0500	0.778	2	126.0500	0.605	2	125.8542	0.993	20	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:P-4:N-3:H-1:	N-3:N-3:S-1:	N(CCHP)(CNS)(H)	C(CC3)(PO3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CCHP)(CNS)(H)	C(CC3)(PO3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	124.0740	0.000	1	124.0740	0.000	1	124.5620	0.274	4	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:P-4:N-3:H-1:	N-3:N-3:S-1:	N(CCHP)(CNS)(H)	C(CCCH)(PO3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CCHP)(CNS)(H)	C(CCCH)(PO3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	125.1810	0.000	1	125.1810	0.000	1	124.5620	0.274	4	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:P-4:N-3:H-1:	N-3:N-3:S-1:	N(CCHP)(CNS)(H)	C(CCHH)(PO3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CCHP)(CNS)(H)	C(CCHH)(PO3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	124.1870	0.000	1	124.1870	0.000	1	124.5620	0.274	4	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:P-4:N-3:H-1:	N-3:N-3:S-1:	N(CCHP)(CNS)(H)	C(CH3)(PO3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CCHP)(CNS)(H)	C(CH3)(PO3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	124.8060	0.000	1	124.8060	0.000	1	124.5620	0.274	4	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[3x6]-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:	N(CC[3x6]CH)(CC[6a]H)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)	N(CC[3x6]CH)(CC[6a]H)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)	125.5810	0.000	1	125.5810	0.000	1	125.5810	0.000	1	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	123.2482	2.376	4	123.2482	5.646	4	122.5096	3.513	8	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[5]O[5]H)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[5]O[5]H)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.1290	0.000	1	123.1290	0.000	1	122.5096	3.513	8	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[6a]C[5]N[5])(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[6a]C[5]N[5])(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.3183	0.643	3	121.3183	0.413	3	122.5096	3.513	8	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[5]CH)(CNO)(H)	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	C(NCH)2(O)	N(CC[5]CH)(CNO)(H)	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	C(NCH)2(O)	123.3655	0.404	2	123.3655	0.163	2	123.3655	0.163	2	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	C(NC[6a]H)(NCH)(S)	125.0785	1.023	2	125.0785	1.047	2	125.3308	1.826	5	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	C(NC[6a]H)(NCH)(S)	124.5305	0.646	2	124.5305	0.417	2	125.3308	1.826	5	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(S)	127.4360	0.000	1	127.4360	0.000	1	125.3308	1.826	5	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]N[6]O)(CH3)(NCH)(H)	C(CCH)(NCH)(O)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]N[6]O)(CH3)(NCH)(H)	C(CCH)(NCH)(O)	117.1120	0.000	1	117.1120	0.000	1	117.1120	0.000	1	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.8800	0.000	1	122.8800	0.000	1	122.8800	0.000	1	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CC[6]CH)(CNS)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C(NCH)(NHN)(S)	N(CC[6]CH)(CNS)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C(NCH)(NHN)(S)	127.9720	0.000	1	127.9720	0.000	1	127.1950	1.207	2	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CC[6]CH)(CNS)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C(NCH)2(S)	N(CC[6]CH)(CNS)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C(NCH)2(S)	126.4180	0.000	1	126.4180	0.000	1	127.1950	1.207	2	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	Si-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CSiCH)(CNO)(H)	C(SiCCO)(CCHH)(NCH)(H)	C(NCH)(NCO)(O)	N(CSiCH)(CNO)(H)	C(SiCCO)(CCHH)(NCH)(H)	C(NCH)(NCO)(O)	120.2130	2.790	2	120.2130	7.785	2	120.2130	7.785	2	123.5576	4.467	103	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:O-2:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCC)(NCH)(OH)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCC)(NCH)(OH)	123.1355	0.366	2	123.1355	0.134	2	124.2240	3.621	3	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:O-2:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCP)(NCH)(OH)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCP)(NCH)(OH)	126.4010	0.000	1	126.4010	0.000	1	124.2240	3.621	3	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:C-2:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(NFeC)(NCH)(CC)	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(NFeC)(NCH)(CC)	126.1880	0.000	1	126.1880	0.000	1	126.5465	0.257	2	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:C-2:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(NMnC)(NCH)(CC)	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(NMnC)(NCH)(CC)	126.9050	0.000	1	126.9050	0.000	1	126.5465	0.257	2	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-2:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCC)(NCH)(NS)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCC)(NCH)(NS)	122.8210	0.000	1	122.8210	0.000	1	124.7767	2.262	4	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-2:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCH)2(NC)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCH)2(NC)	125.0210	0.830	2	125.0210	0.689	2	124.7767	2.262	4	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-2:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]N)(NCH)(NC)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]N)(NCH)(NC)	126.2440	0.000	1	126.2440	0.000	1	124.7767	2.262	4	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-2:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)(NHN)(SZn)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)(NHN)(SZn)	125.7007	0.177	4	125.7007	0.032	4	125.3716	0.361	8	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-2:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)2(SC)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(NCH)2(SC)	125.0425	0.722	4	125.0425	0.522	4	125.3716	0.361	8	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	P-3:N-3:N-2:	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6]2)(NCH)(NC)	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6]2)(NCH)(NC)	121.6220	0.000	1	121.6220	0.000	1	122.1857	0.244	3	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	P-3:N-3:N-2:	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6a]C)(NCH)(NC)	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6a]C)(NCH)(NC)	122.4675	0.111	2	122.4675	0.012	2	122.1857	0.244	3	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	S-3:N-3:N-2:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(SZn2)(NCH)(NN)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(SZn2)(NCH)(NN)	122.8740	0.000	1	122.8740	0.000	1	122.8740	0.000	1	124.6322	2.532	21	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:C-3:N-3:	N(CCCH)(CCC)(H)	C(CH3)2(NCH)(H)	C(CCH)(CCO)(NCH)	N(CCCH)(CCC)(H)	C(CH3)2(NCH)(H)	C(CCH)(CCO)(NCH)	127.6140	0.000	1	127.6140	0.000	1	127.6140	0.000	1	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:N-3:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(CCC)(NCH)2	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(CCC)(NCH)2	125.5090	0.345	2	125.5090	0.119	2	121.9160	11.217	6	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:N-3:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(CC[6a]C)(NCH)2	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(CC[6a]C)(NCH)2	121.8960	2.104	2	121.8960	4.428	2	121.9160	11.217	6	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:N-3:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(CN[5a]N[5])(NAlC)(NCH)	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(CN[5a]N[5])(NAlC)(NCH)	118.3430	0.430	2	118.3430	0.185	2	121.9160	11.217	6	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCH)3	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCH)3	126.8414	1.918	7	126.8414	3.680	7	126.3454	3.364	52	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[5]Pd)(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[5]Pd)(NCH)2	126.7043	0.990	4	126.7043	0.979	4	126.3454	3.364	52	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]B)(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]B)(NCH)2	125.7770	0.625	2	125.7770	0.391	2	126.3454	3.364	52	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]H)(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]H)(NCH)2	126.5099	1.569	26	126.5099	2.460	26	126.3454	3.364	52	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]N)(NLiC)(NCH)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]N)(NLiC)(NCH)	124.3960	0.000	1	124.3960	0.000	1	126.3454	3.364	52	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]Pd)(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]Pd)(NCH)2	125.8405	1.902	6	125.8405	3.618	6	126.3454	3.364	52	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]Pt)(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]Pt)(NCH)2	126.7715	1.309	2	126.7715	1.713	2	126.3454	3.364	52	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCoC)(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCoC)(NCH)2	129.3340	0.000	1	129.3340	0.000	1	126.3454	3.364	52	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCuC)2(NCH)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCuC)2(NCH)	119.7900	0.000	1	119.7900	0.000	1	126.3454	3.364	52	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NFeC)2(NCH)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NFeC)2(NCH)	126.1690	1.895	2	126.1690	3.591	2	126.3454	3.364	52	125.9165	5.795	59	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:C-4:N-3:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(NReH)(CH3)(NCH)	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(NReH)(CH3)(NCH)	125.2540	0.000	1	125.2540	0.000	1	125.2540	0.000	1	125.2540	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC3)(CH3)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC3)(CH3)(NCH)(H)	C(CCHN)(NCH)(O)	122.6100	0.000	1	122.6100	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC3)(CH3)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC3)(CH3)(NCH)(H)	C(CHHN)(NCH)(O)	122.5895	2.490	2	122.5895	6.199	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	124.3349	0.564	7	124.3349	0.319	7	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CCHH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CCHH)(NCH)(H)	C(CCHN)(NCH)(O)	122.8303	2.791	3	122.8303	7.792	3	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CCHO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CCHO)(NCH)(H)	C(CCHN)(NCH)(O)	125.2770	0.000	1	125.2770	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CCHS)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CCHS)(NCH)(H)	C(CCHN)(NCH)(O)	123.0690	0.000	1	123.0690	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CHHN)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CHHN)(NCH)(H)	C(CCCN)(NCH)(O)	121.6090	0.000	1	121.6090	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CHHO)(NCH)(H)	C(CC3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CHHO)(NCH)(H)	C(CC3)(NCH)(O)	124.0090	0.000	1	124.0090	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)(CHHO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CHHO)(NCH)(H)	C(CH3)(NCH)(O)	122.5300	0.000	1	122.5300	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCCH)2(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)2(NCH)(H)	C(CCHH)(NCH)(O)	123.5909	1.340	10	123.5909	1.796	10	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CC3)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CC3)(NCH)(H)	C(CCHN)(NCH)(O)	124.3900	0.000	1	124.3900	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CCHO)(NCH)(H)	C(CCl3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CCHO)(NCH)(H)	C(CCl3)(NCH)(O)	122.4730	0.000	1	122.4730	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CF3)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CF3)(NCH)(H)	C(CCHH)(NCH)(O)	121.8917	0.214	3	121.8917	0.046	3	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	C(CCCH)(NCH)(O)	127.6610	2.934	3	127.6610	8.606	3	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	C(CCCN)(NCH)(O)	124.5700	2.418	2	124.5700	5.848	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	C(CCHN)(NCH)(O)	122.0830	0.000	1	122.0830	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	C(CH3)(NCH)(O)	119.7940	0.000	1	119.7940	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)(CHHO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CHHO)(NCH)(H)	C(CH3)(NCH)(O)	122.2010	0.000	1	122.2010	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)2(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)2(NCH)(H)	C(CCHN)(NCH)(O)	123.5015	0.129	2	123.5015	0.017	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHH)2(NCH)(H)	C(CF3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)2(NCH)(H)	C(CF3)(NCH)(O)	122.7020	0.000	1	122.7020	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCHO)(CHHO)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHO)(CHHO)(NCH)(H)	C(CH3)(NCH)(O)	122.0740	0.000	1	122.0740	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CC[6a]HH)(NCH)(H)	C(CN[5a]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CC[6a]HH)(NCH)(H)	C(CN[5a]HH)(NCH)(O)	127.0470	0.000	1	127.0470	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	C(CHHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	C(CHHO)(NCH)(O)	125.2223	1.856	4	125.2223	3.443	4	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CC3)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CC3)(NCH)(H)	C(CCHN)(NCH)(O)	119.9790	0.000	1	119.9790	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCCH)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCCH)(NCH)(H)	C(CCCN)(NCH)(O)	122.0610	0.000	1	122.0610	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CCCN)(NCH)(O)	123.5755	1.139	8	123.5755	1.297	8	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CCHH)(NCH)(O)	124.9575	0.039	2	124.9575	0.002	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CCHN)(NCH)(O)	123.0333	1.459	6	123.0333	2.128	6	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CC[6]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CC[6]HH)(NCH)(O)	125.4470	0.000	1	125.4470	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	C(CHHN)(NCH)(O)	123.2620	0.000	1	123.2620	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(CCCN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(CCCN)(NCH)(O)	122.5885	0.134	2	122.5885	0.018	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	C(CCHN)(NCH)(O)	121.8750	2.389	4	121.8750	5.706	4	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(CCCH)(NCH)(O)	122.8520	0.000	1	122.8520	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(CF3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(CF3)(NCH)(O)	123.5975	0.316	2	123.5975	0.100	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHS)(NCH)(H)	C(CFFS)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHS)(NCH)(H)	C(CFFS)(NCH)(O)	123.4240	0.000	1	123.4240	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	C(CCCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	C(CCCH)(NCH)(O)	128.7045	1.047	2	128.7045	1.097	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	126.3530	1.011	2	126.3530	1.022	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	124.5330	0.000	1	124.5330	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	C(CCHH)(NCH)(O)	122.5407	0.130	3	122.5407	0.017	3	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]N[5a]H)(CCCH)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]N[5a]H)(CCCH)(NCH)(H)	C(CH3)(NCH)(O)	123.8860	0.000	1	123.8860	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]N[5a]H)(CH3)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]N[5a]H)(CH3)(NCH)(H)	C(CH3)(NCH)(O)	125.0853	0.149	3	125.0853	0.022	3	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CClCH)(CCHH)(NCH)(H)	C(CH3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CClCH)(CCHH)(NCH)(H)	C(CH3)(NCH)(O)	122.0773	0.572	3	122.0773	0.328	3	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCHH)(NCH)(O)	123.7220	0.303	3	123.7220	0.092	3	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCHN)(NCH)(O)	122.6208	1.073	5	122.6208	1.152	5	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CC[5a]N[6]H)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CC[5a]N[6]H)(NCH)(O)	122.3435	0.872	2	122.3435	0.760	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CC[6]HH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CC[6]HH)(NCH)(O)	123.7960	0.000	1	123.7960	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CHHO)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CHHO)(NCH)(O)	123.7650	0.000	1	123.7650	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CN[5a]CH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CN[5a]CH)(NCH)(O)	121.8585	1.104	2	121.8585	1.218	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CN[6]CH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CN[6]CH)(NCH)(O)	122.2740	0.000	1	122.2740	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CPdCH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CPdCH)(NCH)(O)	123.6900	1.116	2	123.6900	1.245	2	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CHHN)2(NCH)(H)	C(CCHH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHN)2(NCH)(H)	C(CCHH)(NCH)(O)	120.9380	0.000	1	120.9380	0.000	1	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CN[5]CH)(CH3)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CN[5]CH)(CH3)(NCH)(H)	C(CCHN)(NCH)(O)	122.8367	1.543	3	122.8367	2.382	3	123.5179	3.456	116	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:S-1:	N(CCCH)(CCS)(H)	C(CH3)2(NCH)(H)	C(CCCH)(NCH)(S)	N(CCCH)(CCS)(H)	C(CH3)2(NCH)(H)	C(CCCH)(NCH)(S)	125.0990	0.000	1	125.0990	0.000	1	125.0640	0.002	2	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:S-1:	N(CCCH)(CCS)(H)	C(CH3)2(NCH)(H)	C(CC[6a]CH)(NCH)(S)	N(CCCH)(CCS)(H)	C(CH3)2(NCH)(H)	C(CC[6a]CH)(NCH)(S)	125.0290	0.000	1	125.0290	0.000	1	125.0640	0.002	2	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	P-4:N-3:O-1:	N(CCCH)(COP)(H)	C(CH3)2(NCH)(H)	C(PC[6a]2O)(NCH)(O)	N(CCCH)(COP)(H)	C(CH3)2(NCH)(H)	C(PC[6a]2O)(NCH)(O)	122.8555	0.446	2	122.8555	0.199	2	122.8555	0.199	2	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	P-4:N-3:S-1:	N(CCCH)(CPS)(H)	C(CH3)2(NCH)(H)	C(PC[6a]2S)(NCH)(S)	N(CCCH)(CPS)(H)	C(CH3)2(NCH)(H)	C(PC[6a]2S)(NCH)(S)	125.5590	0.000	1	125.5590	0.000	1	125.5590	0.000	1	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[3x6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[3x6]CH)(CCO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[3x6]CH)(CCO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C(CH3)(NCH)(O)	120.6380	0.000	1	120.6380	0.000	1	120.6380	0.000	1	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[3x6]-4:C-4:N-3:H-1:	C-4:N-3:S-1:	N(CC[3x6]CH)(CCS)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	C(CH3)(NCH)(S)	N(CC[3x6]CH)(CCS)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	C(CH3)(NCH)(S)	125.8490	0.000	1	125.8490	0.000	1	125.8490	0.000	1	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5,6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5,6]CH)(CCO)(H)	C(C[5,6]O[5,6]C[5]C[6])(CCHH)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[5,6]CH)(CCO)(H)	C(C[5,6]O[5,6]C[5]C[6])(CCHH)(NCH)(H)	C(CH3)(NCH)(O)	123.9750	0.595	2	123.9750	0.354	2	123.9750	0.354	2	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(CCO)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C(CH3)(NCH)(O)	123.2000	0.000	1	123.2000	0.000	1	123.7451	1.025	7	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	C(CCHH)(NCH)(O)	124.3280	0.000	1	124.3280	0.000	1	123.7451	1.025	7	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	C(CH3)(NCH)(O)	124.3550	0.163	2	124.3550	0.026	2	123.7451	1.025	7	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]N[5]C)(CCHH)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]N[5]C)(CCHH)(NCH)(H)	C(CH3)(NCH)(O)	125.0000	0.000	1	125.0000	0.000	1	123.7451	1.025	7	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C(CCHN)(NCH)(O)	122.5650	0.000	1	122.5650	0.000	1	123.7451	1.025	7	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(CCO)(H)	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[5]CH)(CCO)(H)	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	C(CH3)(NCH)(O)	122.4130	0.000	1	122.4130	0.000	1	123.7451	1.025	7	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C[6]-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]C[6]H)(CCO)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	C(CF3)(NCH)(O)	N(CC[5]C[6]H)(CCO)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	C(CF3)(NCH)(O)	121.5030	0.000	1	121.5030	0.000	1	121.5030	0.000	1	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C(CCHN)(NCH)(O)	122.6423	0.143	3	122.6423	0.020	3	124.0153	2.442	6	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C(CH3)(NCH)(O)	125.5490	0.000	1	125.5490	0.000	1	124.0153	2.442	6	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C(CH3)(NCH)(O)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C(CH3)(NCH)(O)	125.3080	0.907	2	125.3080	0.822	2	124.0153	2.442	6	123.5664	3.232	139	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	P-4:N-3:N-2:	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6]2S)(NCH)(NC)	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6]2S)(NCH)(NC)	128.9960	0.000	1	128.9960	0.000	1	125.7627	11.755	4	124.6807	4.015	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	P-4:N-3:N-2:	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6]2Se)(NCH)(NC)	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6]2Se)(NCH)(NC)	128.3860	0.000	1	128.3860	0.000	1	125.7627	11.755	4	124.6807	4.015	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	P-4:N-3:N-2:	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6a]2Cu)(NCH)(NC)	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6a]2Cu)(NCH)(NC)	122.8345	0.883	2	122.8345	0.780	2	125.7627	11.755	4	124.6807	4.015	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	S-4:N-3:N-2:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(SCu3)(NCH)(NP)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	C(SCu3)(NCH)(NP)	124.1396	0.517	8	124.1396	0.267	8	124.1396	0.267	8	124.6807	4.015	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:N-3:	N(CCCH)(CCC)(H)	C(CH3)2(NCH)(H)	C(CH3)(CCH)(NCH)	N(CCCH)(CCC)(H)	C(CH3)2(NCH)(H)	C(CH3)(CCH)(NCH)	128.1790	0.000	1	128.1790	0.000	1	127.5940	0.684	2	127.9323	4.905	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:N-3:	N(CCCH)(CCC)(H)	C(CHHN)(CH3)(NCH)(H)	C(CH3)(CCH)(NCH)	N(CCCH)(CCC)(H)	C(CHHN)(CH3)(NCH)(H)	C(CH3)(CCH)(NCH)	127.0090	0.000	1	127.0090	0.000	1	127.5940	0.684	2	127.9323	4.905	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:N-3:	N(CCCH)(CCN)(H)	C(CCHH)(CHHO)(NCH)(H)	C(CCHH)(NPtH)(NCH)	N(CCCH)(CCN)(H)	C(CCHH)(CHHO)(NCH)(H)	C(CCHH)(NPtH)(NCH)	126.9955	0.520	2	126.9955	0.270	2	127.0845	0.124	4	127.9323	4.905	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:N-3:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(CH3)(NCH)2	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(CH3)(NCH)2	127.1735	0.265	2	127.1735	0.070	2	127.0845	0.124	4	127.9323	4.905	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	P-4:N-3:N-3:	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[5]OW)(NCH)2	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[5]OW)(NCH)2	131.2900	2.350	2	131.2900	5.524	2	131.2900	5.524	2	127.9323	4.905	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-4:N-3:H-1:	C-4:C-3:N-3:	N(CCCH)(CCC)(O)	C(CCCH)(CHHO)(NCO)(H)	C(CCHH)(COO)(NCO)	N(CCCH)(CCC)(O)	C(CCCH)(CHHO)(NCO)(H)	C(CCHH)(COO)(NCO)	125.2850	0.000	1	125.2850	0.000	1	125.2850	0.000	1	127.9323	4.905	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:	N(CCCH)(CCC)(H)	C(CCCH)(CHHO)(NCH)(H)	C(CC[6a]PdH)(CC3)(NCH)	N(CCCH)(CCC)(H)	C(CCCH)(CHHO)(NCH)(H)	C(CC[6a]PdH)(CC3)(NCH)	128.0010	0.000	1	128.0010	0.000	1	128.0010	0.000	1	128.0010	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:2:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:C-2:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CCCH)(CCHH)(NCH)(CC)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CCCH)(CCHH)(NCH)(CC)	C(NCH)(OC)(O)	125.6860	0.000	1	125.6860	0.000	1	125.6860	0.000	1	124.4510	3.268	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:2:	3:2:1:	C-4:C-3:H-1:	C-4:P-4:N-3:C-2:	N-3:O-2:O-1:	N(CCCP)(COO)(H)	C(CF3)(PO3)(NCH)(CC)	C(NCH)(OC)(O)	N(CCCP)(COO)(H)	C(CF3)(PO3)(NCH)(CC)	C(NCH)(OC)(O)	123.8335	2.061	2	123.8335	4.249	2	123.8335	4.249	2	124.4510	3.268	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:2:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:C-2:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(NCH)(CN)	C(CCCH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(NCH)(CN)	C(CCCH)(NCH)(O)	125.1250	0.212	2	125.1250	0.045	2	125.1250	0.045	2	125.1250	0.045	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:H-1:O-1:	N(CC3)(CHO)(H)	C(CC[6a]HH)2(COO)(NCH)	C(NCH)(H)(O)	N(CC3)(CHO)(H)	C(CC[6a]HH)2(COO)(NCH)	C(NCH)(H)(O)	125.4590	0.936	2	125.4590	0.876	2	125.4590	0.876	2	125.4590	0.876	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CCCH)(CCHH)(CNO)(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CCCH)(CCHH)(CNO)(NCH)	C(NCH)(OC)(O)	127.1670	0.000	1	127.1670	0.000	1	121.6362	1.994	37	121.6362	1.994	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CCCH)(CCHH)(COO)(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CCCH)(CCHH)(COO)(NCH)	C(NCH)(OC)(O)	120.1300	0.000	1	120.1300	0.000	1	121.6362	1.994	37	121.6362	1.994	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(NCH)(OC)(O)	119.9700	0.267	2	119.9700	0.071	2	121.6362	1.994	37	121.6362	1.994	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CCHH)2(COO)(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CCHH)2(COO)(NCH)	C(NCH)(OC)(O)	123.4895	0.272	2	123.4895	0.074	2	121.6362	1.994	37	121.6362	1.994	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(NCH)(OC)(O)	120.3900	0.000	1	120.3900	0.000	1	121.6362	1.994	37	121.6362	1.994	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CH3)2(CNO)(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CH3)2(CNO)(NCH)	C(NCH)(OC)(O)	121.4493	0.930	27	121.4493	0.865	27	121.6362	1.994	37	121.6362	1.994	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CH3)2(COO)(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CH3)2(COO)(NCH)	C(NCH)(OC)(O)	122.4090	0.000	1	122.4090	0.000	1	121.6362	1.994	37	121.6362	1.994	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CH3)2(COS)(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CH3)2(COS)(NCH)	C(NCH)(OC)(O)	122.1980	0.395	2	122.1980	0.156	2	121.6362	1.994	37	121.6362	1.994	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-3:N-3:O-1:	N(CC3)(CCO)(H)	C(CCCH)(CH3)(COO)(NCH)	C(CCH)(NCH)(O)	N(CC3)(CCO)(H)	C(CCCH)(CH3)(COO)(NCH)	C(CCH)(NCH)(O)	122.8470	0.000	1	122.8470	0.000	1	123.1930	0.239	2	123.0447	1.597	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-3:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCH)(NCH)(O)	123.5390	0.000	1	123.5390	0.000	1	123.1930	0.239	2	123.0447	1.597	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(NCH)2(O)	N(CC3)(CNO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(NCH)2(O)	120.7630	0.000	1	120.7630	0.000	1	122.9705	2.560	4	123.0447	1.597	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(NCC)(NCH)(O)	N(CC3)(CNO)(H)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(NCC)(NCH)(O)	122.8770	0.000	1	122.8770	0.000	1	122.9705	2.560	4	123.0447	1.597	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CC[6]HH)(CCHH)(COO)(NCH)	C(NCH)2(O)	N(CC3)(CNO)(H)	C(CC[6]HH)(CCHH)(COO)(NCH)	C(NCH)2(O)	124.1210	0.389	2	124.1210	0.151	2	122.9705	2.560	4	123.0447	1.597	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(NCH)(O)	122.6088	1.060	6	122.6088	1.123	6	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(CH3)(NCH)(O)	N(CC3)(CCO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(CH3)(NCH)(O)	123.4750	0.000	1	123.4750	0.000	1	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CCHH)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CCHH)2(CNO)(NCH)	C(CCCN)(NCH)(O)	123.6070	0.396	3	123.6070	0.156	3	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CCHH)2(CNO)(NCH)	C(CC[6a]HH)(NCH)(O)	N(CC3)(CCO)(H)	C(CCHH)2(CNO)(NCH)	C(CC[6a]HH)(NCH)(O)	122.0950	0.000	1	122.0950	0.000	1	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CCHH)2(COO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CCHH)2(COO)(NCH)	C(CCCN)(NCH)(O)	124.1930	0.000	1	124.1930	0.000	1	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CCHH)2(CPtC)(NCH)	C(CCHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CCHH)2(CPtC)(NCH)	C(CCHN)(NCH)(O)	125.6805	1.760	2	125.6805	3.098	2	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CC[6a]HH)2(COO)(NCH)	C(CH3)(NCH)(O)	N(CC3)(CCO)(H)	C(CC[6a]HH)2(COO)(NCH)	C(CH3)(NCH)(O)	123.3530	0.000	1	123.3530	0.000	1	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CC[6a]HO)(CH3)(CCO)(NCH)	C(CH3)(NCH)(O)	N(CC3)(CCO)(H)	C(CC[6a]HO)(CH3)(CCO)(NCH)	C(CH3)(NCH)(O)	122.5150	0.000	1	122.5150	0.000	1	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CCH)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CCH)(NCH)	C(CCCN)(NCH)(O)	126.9055	0.442	2	126.9055	0.195	2	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CBrCC)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CBrCC)(NCH)(O)	124.0945	1.455	2	124.0945	2.116	2	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CC3)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CC3)(NCH)(O)	120.7005	0.919	2	120.7005	0.844	2	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	122.4257	1.130	119	122.4257	1.277	119	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCHH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCHH)(NCH)(O)	123.9122	0.941	9	123.9122	0.885	9	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCHN)(NCH)(O)	122.9737	1.212	72	122.9737	1.469	72	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCHO)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCHO)(NCH)(O)	121.4960	0.980	2	121.4960	0.960	2	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CC[6]HH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CC[6]HH)(NCH)(O)	123.2893	1.409	6	123.2893	1.985	6	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CC[6a]HH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CC[6a]HH)(NCH)(O)	121.8690	0.000	1	121.8690	0.000	1	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CH3)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CH3)(NCH)(O)	123.3865	0.262	2	123.3865	0.069	2	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CHHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CHHN)(NCH)(O)	122.4090	0.505	3	122.4090	0.255	3	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(NCH)(O)	122.2882	1.174	14	122.2882	1.379	14	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCHH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCHH)(NCH)(O)	124.5060	0.000	1	124.5060	0.000	1	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCHN)(NCH)(O)	122.4176	1.854	20	122.4176	3.439	20	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCHO)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCHO)(NCH)(O)	121.8460	0.680	2	121.8460	0.463	2	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CC[5]HH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CC[5]HH)(NCH)(O)	123.9180	0.000	1	123.9180	0.000	1	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CC[6]HH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CC[6]HH)(NCH)(O)	123.5505	1.027	2	123.5505	1.056	2	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CC[6a]CH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CC[6a]CH)(NCH)(O)	122.1260	0.000	1	122.1260	0.000	1	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CHHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CHHN)(NCH)(O)	121.7920	0.582	4	121.7920	0.339	4	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CSiHH)(CH3)(COO)(NCH)	C(CCHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CSiHH)(CH3)(COO)(NCH)	C(CCHN)(NCH)(O)	123.3379	1.331	7	123.3379	1.772	7	122.7281	1.762	288	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:S-1:	N(CC3)(CCS)(H)	C(CH3)2(COO)(NCH)	C(CHHN)(NCH)(S)	N(CC3)(CCS)(H)	C(CH3)2(COO)(NCH)	C(CHHN)(NCH)(S)	124.4505	0.944	2	124.4505	0.891	2	124.4505	0.891	2	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC[5]CC)(CCO)(H)	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C(CCHN)(NCH)(O)	N(CC[5]CC)(CCO)(H)	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C(CCHN)(NCH)(O)	125.9550	0.000	1	125.9550	0.000	1	125.9550	0.000	1	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC[6]CC)(CCO)(H)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	C(CH3)(NCH)(O)	N(CC[6]CC)(CCO)(H)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	C(CH3)(NCH)(O)	123.4240	0.000	1	123.4240	0.000	1	123.4240	0.000	1	122.7534	1.798	292	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	2:4:3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-2:C-4:N-3:	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(NC[6a])(CZrNN)(NCH)	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(NC[6a])(CZrNN)(NCH)	126.5370	0.000	1	126.5370	0.000	1	126.5370	0.000	1	126.5370	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:O-1:O-1:	N(CC3)(COO)(H)	C(CHHO)(CH3)2(NCH)	C(NCH)(O)2	N(CC3)(COO)(H)	C(CHHO)(CH3)2(NCH)	C(NCH)(O)2	127.2000	0.075	2	127.2000	0.006	2	127.2000	0.006	2	127.2000	0.006	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CCHH)(CH3)2(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CCHH)(CH3)2(NCH)	C(NCH)(OC)(O)	123.0945	0.282	2	123.0945	0.080	2	123.1863	0.065	3	123.1863	0.065	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(H)	C(CH3)3(NCH)	C(NCH)(OC)(O)	N(CC3)(COO)(H)	C(CH3)3(NCH)	C(NCH)(OC)(O)	123.3700	0.000	1	123.3700	0.000	1	123.1863	0.065	3	123.1863	0.065	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:H-1:	N(CC3)(CCH)(H)	C(CH3)3(NCH)	C(CCC)(NCH)(H)	N(CC3)(CCH)(H)	C(CH3)3(NCH)	C(CCC)(NCH)(H)	126.4265	0.394	2	126.4265	0.155	2	126.4265	0.155	2	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:O-1:	N(CC3)(CCO)(H)	C(CC[6a]HH)(CH3)2(NCH)	C(CC[6a]C)(NCH)(O)	N(CC3)(CCO)(H)	C(CC[6a]HH)(CH3)2(NCH)	C(CC[6a]C)(NCH)(O)	130.6610	0.137	2	130.6610	0.019	2	126.3208	2.931	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCC)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCC)(NCH)(O)	125.6090	0.476	5	125.6090	0.227	5	126.3208	2.931	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCH)(NCH)(O)	126.4000	0.759	2	126.4000	0.577	2	126.3208	2.931	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]C)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]C)(NCH)(O)	124.7280	0.000	2	124.7280	0.000	2	126.3208	2.931	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]N)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]N)(NCH)(O)	125.5940	0.000	1	125.5940	0.000	1	126.3208	2.931	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]O)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]O)(NCH)(O)	125.3503	0.746	3	125.3503	0.557	3	126.3208	2.931	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CNN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CNN)(NCH)(O)	126.2595	0.496	2	126.2595	0.246	2	126.3208	2.931	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:O-1:	N(CC3)(CCO)(H)	C(CHHS)(CH3)2(NCH)	C(CCH)(NCH)(O)	N(CC3)(CCO)(H)	C(CHHS)(CH3)2(NCH)	C(CCH)(NCH)(O)	126.8760	1.273	3	126.8760	1.619	3	126.3208	2.931	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCC)(NCH)(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCC)(NCH)(O)	124.6650	0.000	1	124.6650	0.000	1	125.2969	0.980	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCH)(NHS)(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCH)(NHS)(O)	125.3063	1.317	4	125.3063	1.734	4	125.2969	0.980	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCH)2(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCH)2(O)	125.8267	0.474	6	125.8267	0.224	6	125.2969	0.980	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NC[6]H)(NCH)(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NC[6]H)(NCH)(O)	124.1390	0.000	1	124.1390	0.000	1	125.2969	0.980	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NC[6a]2)(NCH)(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NC[6a]2)(NCH)(O)	125.5140	0.000	1	125.5140	0.000	1	125.2969	0.980	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NC[6a]H)(NCH)(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NC[6a]H)(NCH)(O)	125.8170	0.823	2	125.8170	0.677	2	125.2969	0.980	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NC[6a]Ni)(NCH)(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NC[6a]Ni)(NCH)(O)	124.3920	0.000	1	124.3920	0.000	1	125.2969	0.980	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCoC)(NCH)(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCoC)(NCH)(O)	125.5003	0.693	3	125.5003	0.480	3	125.2969	0.980	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CHHN)3(NCH)	C(NCH)(NHN)(O)	N(CC3)(CNO)(H)	C(CHHN)3(NCH)	C(NCH)(NHN)(O)	122.9080	0.000	1	122.9080	0.000	1	125.2969	0.980	20	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:S-1:	N(CC3)(CNS)(H)	C(CCHH)(CH3)2(NCH)	C(NCH)(NHN)(S)	N(CC3)(CNS)(H)	C(CCHH)(CH3)2(NCH)	C(NCH)(NHN)(S)	129.9355	0.465	2	129.9355	0.216	2	130.2868	0.173	6	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:S-1:	N(CC3)(CNS)(H)	C(CH3)3(NCH)	C(NCH)2(S)	N(CC3)(CNS)(H)	C(CH3)3(NCH)	C(NCH)2(S)	130.5775	0.217	2	130.5775	0.047	2	130.2868	0.173	6	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:S-1:	N(CC3)(CNS)(H)	C(CH3)3(NCH)	C(NC[6a]H)(NCH)(S)	N(CC3)(CNS)(H)	C(CH3)3(NCH)	C(NC[6a]H)(NCH)(S)	130.3475	0.425	2	130.3475	0.181	2	130.2868	0.173	6	126.3943	4.052	48	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:N-2:	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CCC)(NCH)(NS)	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CCC)(NCH)(NS)	127.6120	0.000	1	127.6120	0.000	1	128.5806	4.835	5	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:N-2:	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CC[6a]N)(NCH)(NO)	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CC[6a]N)(NCH)(NO)	131.1460	0.000	1	131.1460	0.000	1	128.5806	4.835	5	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:N-2:	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CFeC)(NCH)(NC)	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CFeC)(NCH)(NC)	130.6610	0.000	1	130.6610	0.000	1	128.5806	4.835	5	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:N-2:	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CNO)(NCH)(NS)	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CNO)(NCH)(NS)	126.7420	0.854	2	126.7420	0.730	2	128.5806	4.835	5	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:O-2:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCC)(NCH)(OIr)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCC)(NCH)(OIr)	126.9020	0.000	1	126.9020	0.000	1	126.9020	0.000	1	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:N-2:	N(CC3)(CNN)(H)	C(CH3)3(NCH)	C(NCC)(NCH)(NS)	N(CC3)(CNN)(H)	C(CH3)3(NCH)	C(NCC)(NCH)(NS)	126.5305	1.150	2	126.5305	1.324	2	127.0002	1.091	5	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:N-2:	N(CC3)(CNN)(H)	C(CH3)3(NCH)	C(NCH)2(NN)	N(CC3)(CNN)(H)	C(CH3)3(NCH)	C(NCH)2(NN)	128.3950	0.000	1	128.3950	0.000	1	127.0002	1.091	5	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:N-2:	N(CC3)(CNN)(H)	C(CH3)3(NCH)	C(NC[6a]H)(NCH)(NC)	N(CC3)(CNN)(H)	C(CH3)3(NCH)	C(NC[6a]H)(NCH)(NC)	126.7725	0.742	2	126.7725	0.550	2	127.0002	1.091	5	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-2:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCH)2(OZn)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCH)2(OZn)	126.4050	0.000	1	126.4050	0.000	1	124.9780	2.495	3	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-2:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCuC)(NCH)(OCu)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCuC)(NCH)(OCu)	124.2645	1.391	2	124.2645	1.935	2	124.9780	2.495	3	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:S-2:	N(CC3)(CNS)(H)	C(CH3)3(NCH)	C(NCH)(NCN)(SPd)	N(CC3)(CNS)(H)	C(CH3)3(NCH)	C(NCH)(NCN)(SPd)	128.9030	0.000	1	128.9030	0.000	1	128.9030	0.000	1	127.2429	4.014	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:C-3:N-3:	N(CC3)(CCC)(H)	C(CH3)3(NCH)	C(CCH)(CCN)(NCH)	N(CC3)(CCC)(H)	C(CH3)3(NCH)	C(CCH)(CCN)(NCH)	131.8153	0.600	3	131.8153	0.360	3	132.2846	1.173	5	131.6599	10.026	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:C-3:N-3:	N(CC3)(CCC)(H)	C(CH3)3(NCH)	C(CCH)(CCO)(NCH)	N(CC3)(CCC)(H)	C(CH3)3(NCH)	C(CCH)(CCO)(NCH)	131.9110	0.000	1	131.9110	0.000	1	132.2846	1.173	5	131.6599	10.026	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-3:C-3:N-3:	N(CC3)(CCC)(H)	C(CH3)3(NCH)	C(CC[6a]H)(COO)(NCH)	N(CC3)(CCC)(H)	C(CH3)3(NCH)	C(CC[6a]H)(COO)(NCH)	134.0660	0.000	1	134.0660	0.000	1	132.2846	1.173	5	131.6599	10.026	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:C-3:N-3:	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(NC[6a]H)(CNN)(NCH)	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(NC[6a]H)(CNN)(NCH)	130.0980	6.973	2	130.0980	48.630	2	130.0980	48.630	2	131.6599	10.026	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:2:3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-2:N-3:	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CC[6a]HN)(NC[6a])(NCH)	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CC[6a]HN)(NC[6a])(NCH)	127.5840	0.802	4	127.5840	0.644	4	127.5840	0.644	4	127.5840	0.644	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CCHH)(CH3)2(NCH)	C(CC[5a]HN)(NCH)(O)	N(CC3)(CCO)(H)	C(CCHH)(CH3)2(NCH)	C(CC[5a]HN)(NCH)(O)	126.2270	0.803	2	126.2270	0.645	2	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CCHH)(CH3)2(NCH)	C(CH3)(NCH)(O)	N(CC3)(CCO)(H)	C(CCHH)(CH3)2(NCH)	C(CH3)(NCH)(O)	125.1660	0.450	4	125.1660	0.202	4	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CCHH)(CH3)2(NCH)	C(CHHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CCHH)(CH3)2(NCH)	C(CHHN)(NCH)(O)	126.4640	0.000	1	126.4640	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CC[5]HH)(CH3)2(NCH)	C(CH3)(NCH)(O)	N(CC3)(CCO)(H)	C(CC[5]HH)(CH3)2(NCH)	C(CH3)(NCH)(O)	126.4810	0.000	1	126.4810	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CC[6a]HH)(CH3)2(NCH)	C(CCCH)(NCH)(O)	N(CC3)(CCO)(H)	C(CC[6a]HH)(CH3)2(NCH)	C(CCCH)(NCH)(O)	131.4480	0.000	1	131.4480	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CC[6a]HN)(CH3)2(NCH)	C(CCHH)(NCH)(O)	N(CC3)(CCO)(H)	C(CC[6a]HN)(CH3)2(NCH)	C(CCHH)(NCH)(O)	129.2120	0.000	1	129.2120	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCCH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCCH)(NCH)(O)	125.9223	0.890	4	125.9223	0.792	4	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCCN)(NCH)(O)	127.5660	0.000	1	127.5660	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCCO)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCCO)(NCH)(O)	125.5210	0.000	1	125.5210	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCFN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCFN)(NCH)(O)	124.1470	1.247	2	124.1470	1.556	2	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCHH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCHH)(NCH)(O)	127.3550	0.000	1	127.3550	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCHN)(NCH)(O)	126.7470	0.000	1	126.7470	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[5]HH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[5]HH)(NCH)(O)	125.2880	0.000	1	125.2880	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[5a]HN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[5a]HN)(NCH)(O)	125.0455	1.156	2	125.0455	1.337	2	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[5a]HO)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[5a]HO)(NCH)(O)	125.8655	0.447	4	125.8655	0.200	4	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6]HH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6]HH)(NCH)(O)	126.1435	0.450	4	126.1435	0.202	4	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6]HO)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6]HO)(NCH)(O)	124.9710	0.000	1	124.9710	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]HN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]HN)(NCH)(O)	126.5107	0.921	11	126.5107	0.848	11	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]HO)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]HO)(NCH)(O)	126.0740	1.822	3	126.0740	3.321	3	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]N[4]H)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]N[4]H)(NCH)(O)	123.9320	0.000	1	123.9320	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]N[5]H)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]N[5]H)(NCH)(O)	125.4235	0.595	13	125.4235	0.355	13	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]N[6]H)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]N[6]H)(NCH)(O)	125.4190	0.000	1	125.4190	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CHHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CHHN)(NCH)(O)	125.9910	0.000	1	125.9910	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CN[5]CH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CN[5]CH)(NCH)(O)	125.4385	0.602	2	125.4385	0.362	2	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CN[5]HH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CN[5]HH)(NCH)(O)	124.7570	0.000	1	124.7570	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CN[6a]HH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CN[6a]HH)(NCH)(O)	125.9843	0.246	3	125.9843	0.061	3	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CHHO)(CH3)2(NCH)	C(CC3)(NCH)(O)	N(CC3)(CCO)(H)	C(CHHO)(CH3)2(NCH)	C(CC3)(NCH)(O)	125.1650	0.000	1	125.1650	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CHHO)3(NCH)	C(CCHH)(NCH)(O)	N(CC3)(CCO)(H)	C(CHHO)3(NCH)	C(CCHH)(NCH)(O)	127.7690	1.594	4	127.7690	2.540	4	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CHNO)(CH3)2(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CHNO)(CH3)2(NCH)	C(CCCN)(NCH)(O)	121.8230	0.000	1	121.8230	0.000	1	125.9678	1.899	74	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:S-1:	N(CC3)(CCS)(H)	C(CH3)3(NCH)	C(CN[5a]2H)(NCH)(S)	N(CC3)(CCS)(H)	C(CH3)3(NCH)	C(CN[5a]2H)(NCH)(S)	129.9510	0.000	1	129.9510	0.000	1	129.9510	0.000	1	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-4:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NFeCH)(NCH)(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NFeCH)(NCH)(O)	125.9140	0.000	1	125.9140	0.000	1	125.9140	0.000	1	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:P-4:P-4:N-3:	C-4:N-3:O-1:	N(CCPP)(CCO)(H)	C(CCHH)(PO3)2(NCH)	C(CH3)(NCH)(O)	N(CCPP)(CCO)(H)	C(CCHH)(PO3)2(NCH)	C(CH3)(NCH)(O)	124.1380	0.000	1	124.1380	0.000	1	124.1380	0.000	1	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[5]CC)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(CH3)2(NCH)	C(CH3)(NCH)(O)	N(CC[5]CC)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(CH3)2(NCH)	C(CH3)(NCH)(O)	126.5150	0.000	1	126.5150	0.000	1	126.5150	0.000	1	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6]CC)(CCO)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	C(CH3)(NCH)(O)	N(CC[6]CC)(CCO)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	C(CH3)(NCH)(O)	125.5083	0.125	3	125.5083	0.016	3	125.5083	0.016	3	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:O-1:	C-4:C-4:C-4:N-3:	C-4:N-3:H-1:	N(CC3)(CCH)(O)	C(CH3)3(NCO)	C(CCCH)(NCO)(H)	N(CC3)(CCH)(O)	C(CH3)3(NCO)	C(CCCH)(NCO)(H)	122.9375	0.465	4	122.9375	0.216	4	122.7457	0.218	6	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:O-1:	C-4:C-4:C-4:N-3:	C-4:N-3:H-1:	N(CC3)(CCH)(O)	C(CH3)3(NCO)	C(CC[6a]CH)(NCO)(H)	N(CC3)(CCH)(O)	C(CH3)3(NCO)	C(CC[6a]CH)(NCO)(H)	122.3620	0.000	2	122.3620	0.000	2	122.7457	0.218	6	125.7602	2.540	87	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:N-2:	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CH3)(NCH)(NS)	N(CC3)(CCN)(H)	C(CH3)3(NCH)	C(CH3)(NCH)(NS)	128.8140	0.000	1	128.8140	0.000	1	128.8140	0.000	1	126.9810	2.729	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-2:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCHH)(NCH)(OFe)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CCHH)(NCH)(OFe)	125.6070	0.000	1	125.6070	0.000	1	126.0645	0.419	2	126.9810	2.729	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-2:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]CC)(NCH)(OAl)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CC[6a]CC)(NCH)(OAl)	126.5220	0.000	1	126.5220	0.000	1	126.0645	0.419	2	126.9810	2.729	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:C-3:N-3:	N(CC3)(CCC)(H)	C(CH3)3(NCH)	C(CH3)(CCH)(NCH)	N(CC3)(CCC)(H)	C(CH3)3(NCH)	C(CH3)(CCH)(NCH)	133.4430	0.000	1	133.4430	0.000	1	130.7573	5.420	3	130.7573	5.420	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:C-3:N-3:	N(CC3)(CCC)(H)	C(CH3)3(NCH)	C(CH3)(CHP)(NCH)	N(CC3)(CCC)(H)	C(CH3)3(NCH)	C(CH3)(CHP)(NCH)	129.4145	0.141	2	129.4145	0.020	2	130.7573	5.420	3	130.7573	5.420	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	5:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[3x3,3x5,12x6]-5:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	C(NCH)(NHH)2	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	C(NCH)(NHH)2	124.8800	0.000	1	124.8800	0.000	1	124.4300	0.405	2	124.4300	0.405	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	5:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[3x3,3x5,12x6]-5:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	C(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	C(NCH)2(NHH)	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	C(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	C(NCH)2(NHH)	123.9800	0.000	1	123.9800	0.000	1	124.4300	0.405	2	124.4300	0.405	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	5:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[3x3,4,3x5,14x6]-5:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[3x3,4,3x5,14x6]HH)(CCO)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NCH)(H)2	C(CF3)(NCH)(O)	N(CC[3x3,4,3x5,14x6]HH)(CCO)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NCH)(H)2	C(CF3)(NCH)(O)	121.6670	0.000	1	121.6670	0.000	1	121.6670	0.000	1	121.6670	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	6:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[5x3,5x5,20x6]-6:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[5x3,5x5,20x6]HH)(CNN)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	C(NCH)(NHH)2	N(CC[5x3,5x5,20x6]HH)(CNN)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	C(NCH)(NHH)2	125.2200	0.000	1	125.2200	0.000	1	125.2200	0.000	1	125.2200	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:1:	6:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5x3,5x5,20x6]-6:N-3:H-1:H-1:	C-4:C-4:N-3:	N(CC[5x3,5x5,20x6]HH)(CCC)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	C(CH3)2(NCH)	N(CC[5x3,5x5,20x6]HH)(CCC)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	C(CH3)2(NCH)	126.5130	0.320	2	126.5130	0.102	2	126.5130	0.102	2	126.5130	0.102	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:1:1:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(CH3)(CHH)(NTa)	C(NCN)(H)3	C(NCN)(H)2	N(CH3)(CHH)(NTa)	C(NCN)(H)3	C(NCN)(H)2	110.6870	0.000	1	110.6870	0.000	1	110.6870	0.000	1	110.6870	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	N-3:S-2:S-1:	N(CH3)(CSS)(NC)	C(NCN)(H)3	C(NCN)(SC)(S)	N(CH3)(CSS)(NC)	C(NCN)(H)3	C(NCN)(SC)(S)	123.1478	0.267	4	123.1478	0.071	4	123.1478	0.071	4	123.1478	0.071	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:C-2:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CCH)(CH)	C(NCC)(H)3	C(CHN)(NCC)(H)	N(CH3)(CCH)(CH)	C(NCC)(H)3	C(CHN)(NCC)(H)	137.1500	0.000	1	137.1500	0.000	1	137.1500	0.000	1	123.1972	38.110	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)(CCO)(NO)	C(NCN)(H)3	C(CCH)(NCN)(O)	N(CH3)(CCO)(NO)	C(NCN)(H)3	C(CCH)(NCN)(O)	122.7640	0.000	1	122.7640	0.000	1	122.7640	0.000	1	123.1972	38.110	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(NC)	C(NCN)(H)3	C(NCH)(NCN)(O)	N(CH3)(CNO)(NC)	C(NCN)(H)3	C(NCH)(NCN)(O)	119.8300	0.000	1	119.8300	0.000	1	119.8300	0.000	1	123.1972	38.110	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(NC)	C(NCN)(H)3	C(NCH)(NCN)(S)	N(CH3)(CNS)(NC)	C(NCN)(H)3	C(NCH)(NCN)(S)	119.6230	0.000	1	119.6230	0.000	1	121.7857	3.721	3	123.1972	38.110	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(NC)	C(NCN)(H)3	C(NCN)(NHH)(S)	N(CH3)(CNS)(NC)	C(NCN)(H)3	C(NCN)(NHH)(S)	122.8670	0.653	2	122.8670	0.427	2	121.7857	3.721	3	123.1972	38.110	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(OC)	C(NCO)(H)3	C(NCH)(NCO)(O)	N(CH3)(CNO)(OC)	C(NCO)(H)3	C(NCH)(NCO)(O)	121.2247	6.066	3	121.2247	36.792	3	121.2247	36.792	3	123.1972	38.110	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-3:C-3:N-3:	N(CH3)(CCC)(OC)	C(NCO)(H)3	C(CCH)(COO)(NCO)	N(CH3)(CCC)(OC)	C(NCO)(H)3	C(CCH)(COO)(NCO)	119.8010	0.000	1	119.8010	0.000	1	119.8010	0.000	1	119.8010	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(NC)	C(NCN)(H)3	C(CCHN)(NCN)(O)	N(CH3)(CCO)(NC)	C(NCN)(H)3	C(CCHN)(NCN)(O)	120.3210	0.337	2	120.3210	0.113	2	120.7806	0.230	5	122.8509	3.350	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(NC)	C(NCN)(H)3	C(CC[5a]HH)(NCN)(O)	N(CH3)(CCO)(NC)	C(NCN)(H)3	C(CC[5a]HH)(NCN)(O)	121.0870	0.227	3	121.0870	0.051	3	120.7806	0.230	5	122.8509	3.350	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CCCO)(NCO)(O)	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CCCO)(NCO)(O)	121.6800	0.000	1	121.6800	0.000	1	123.8861	1.537	10	122.8509	3.350	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CCHH)(NCO)(O)	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CCHH)(NCO)(O)	124.5380	0.917	5	124.5380	0.840	5	123.8861	1.537	10	122.8509	3.350	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CCHS)(NCO)(O)	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CCHS)(NCO)(O)	124.4920	0.000	1	124.4920	0.000	1	123.8861	1.537	10	122.8509	3.350	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CC[6]HO)(NCO)(O)	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CC[6]HO)(NCO)(O)	122.1230	0.000	1	122.1230	0.000	1	123.8861	1.537	10	122.8509	3.350	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CC[6a]HH)(NCO)(O)	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CC[6a]HH)(NCO)(O)	123.9710	0.000	1	123.9710	0.000	1	123.8861	1.537	10	122.8509	3.350	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OH)	C(NCO)(H)3	C(CC[6]CH)(NCO)(O)	N(CH3)(CCO)(OH)	C(NCO)(H)3	C(CC[6]CH)(NCO)(O)	123.9050	0.000	1	123.9050	0.000	1	123.8861	1.537	10	122.8509	3.350	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)(CCO)(OOs)	C(NCO)(H)3	C(CH3)(NCO)(OOs)	N(CH3)(CCO)(OOs)	C(NCO)(H)3	C(CH3)(NCO)(OOs)	127.2635	0.436	2	127.2635	0.190	2	127.2635	0.190	2	127.2635	0.190	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:O-2:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[6a]C[6a]2)(NCO)(O)	N(CC[6a]HH)(CC[6a]O)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[6a]C[6a]2)(NCO)(O)	124.9920	1.024	2	124.9920	1.048	2	124.9920	1.048	2	124.9920	1.048	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:3:1:1:	3:3:2:	C-4:C-3:N-2:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CC[6a]HH)(CNN)(NC)	C(C[6a]C[6a]2)(NCN)(H)2	C(NCN)(NHH)(NN)	N(CC[6a]HH)(CNN)(NC)	C(C[6a]C[6a]2)(NCN)(H)2	C(NCN)(NHH)(NN)	122.6320	0.000	1	122.6320	0.000	1	122.6320	0.000	1	122.6320	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:3:1:1:	4:3:1:	C-4:C-3:N-2:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(NC)	C(CN[6]O)(NCN)(H)2	C(CH3)(NCN)(O)	N(CCHH)(CCO)(NC)	C(CN[6]O)(NCN)(H)2	C(CH3)(NCN)(O)	120.5883	0.004	3	120.5883	0.000	3	120.5883	0.000	3	122.1946	4.201	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:3:1:1:	4:3:1:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(OH)	C(CNO)(NCO)(H)2	C(CC3)(NCO)(O)	N(CCHH)(CCO)(OH)	C(CNO)(NCO)(H)2	C(CC3)(NCO)(O)	120.5250	1.499	2	120.5250	2.247	2	122.9977	4.399	6	122.1946	4.201	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:3:1:1:	4:3:1:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(OH)	C(CNO)(NCO)(H)2	C(CH3)(NCO)(O)	N(CCHH)(CCO)(OH)	C(CNO)(NCO)(H)2	C(CH3)(NCO)(O)	124.6145	0.565	2	124.6145	0.319	2	122.9977	4.399	6	122.1946	4.201	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:3:1:1:	4:3:1:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(OH)	C(COO)(NCO)(H)2	C(CCHN)(NCO)(O)	N(CCHH)(CCO)(OH)	C(COO)(NCO)(H)2	C(CCHN)(NCO)(O)	123.8535	0.712	2	123.8535	0.507	2	122.9977	4.399	6	122.1946	4.201	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:4:3:1:	3:2:1:	C-4:C-3:O-2:	C[5a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5a]CH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	C(NCO)(OC)(O)	N(CC[5a]CH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	C(NCO)(OC)(O)	128.6890	0.205	2	128.6890	0.042	2	128.6890	0.042	2	128.6890	0.042	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	3:4:3:1:	3:3:1:	C-4:C-3:O-2:	C[5a]-3:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C(NCO)(NHH)(O)	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C(NCO)(NHH)(O)	117.8080	0.000	1	117.8080	0.000	1	117.8080	0.000	1	117.8080	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:N-2:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(NO)	C(CClHH)(NCN)(H)2	C(NC[6a]H)(NCN)(O)	N(CCHH)(CNO)(NO)	C(CClHH)(NCN)(H)2	C(NC[6a]H)(NCN)(O)	121.5915	0.489	2	121.5915	0.239	2	121.5915	0.239	2	121.5915	0.239	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	4:3:1:1:	3:3:2:	C-4:C-3:O-2:	C-4:N-3:H-1:H-1:	C-3:N-3:O-2:	N(CCHH)(CCO)(OFe)	C(CCHH)(NCO)(H)2	C(CCH)(NCO)(OFe)	N(CCHH)(CCO)(OFe)	C(CCHH)(NCO)(H)2	C(CCH)(NCO)(OFe)	128.8473	1.315	3	128.8473	1.729	3	128.8473	1.729	3	128.8473	1.729	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	4:3:1:1:	4:3:2:	C-4:C-3:O-2:	C-4:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(OFe)	C(CCHH)(NCO)(H)2	C(CCHH)(NCO)(OFe)	N(CCHH)(CCO)(OFe)	C(CCHH)(NCO)(H)2	C(CCHH)(NCO)(OFe)	128.7955	1.221	2	128.7955	1.491	2	129.0900	1.006	3	129.0900	1.006	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:2:	4:3:1:1:	4:3:2:	C-4:C-3:O-2:	C-4:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)(CCO)(OFe)	C(CCHH)(NCO)(H)2	C(CH3)(NCO)(OFe)	N(CCHH)(CCO)(OFe)	C(CCHH)(NCO)(H)2	C(CH3)(NCO)(OFe)	129.6790	0.000	1	129.6790	0.000	1	129.0900	1.006	3	129.0900	1.006	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:H-1:	N(CH3)(CHN)2	C(NCC)(H)3	C(NC[6a])(NCC)(H)	N(CH3)(CHN)2	C(NCC)(H)3	C(NC[6a])(NCC)(H)	120.2968	0.382	4	120.2968	0.146	4	120.2968	0.146	4	120.2968	0.146	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(CH3)(CHH)(CHO)	C(NCC)(H)3	C(NCC)(H)2	N(CH3)(CHH)(CHO)	C(NCC)(H)3	C(NCC)(H)2	116.5562	2.381	5	116.5562	5.667	5	116.3257	4.852	6	118.0374	15.044	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(CH3)(CHH)(CNS)	C(NCC)(H)3	C(NCC)(H)2	N(CH3)(CHH)(CNS)	C(NCC)(H)3	C(NCC)(H)2	115.1730	0.000	1	115.1730	0.000	1	116.3257	4.852	6	118.0374	15.044	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:O-1:	N(CH3)(CHH)(CHO)	C(NCC)(H)3	C(NCC)(H)(O)	N(CH3)(CHH)(CHO)	C(NCC)(H)3	C(NCC)(H)(O)	121.4610	4.655	3	121.4610	21.671	3	121.4610	21.671	3	118.0374	15.044	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)(CHH)(CHO)	C(NCC)(H)3	C(NCC)(OCu)(H)	N(CH3)(CHH)(CHO)	C(NCC)(H)3	C(NCC)(OCu)(H)	117.9360	0.000	1	117.9360	0.000	1	119.6605	5.948	2	121.5477	10.777	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)(CHH)(CHO)	C(NCC)(H)3	C(NCC)(OFe)(H)	N(CH3)(CHH)(CHO)	C(NCC)(H)3	C(NCC)(OFe)(H)	121.3850	0.000	1	121.3850	0.000	1	119.6605	5.948	2	121.5477	10.777	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CH3)(CNS)(COO)	C(NCC)(H)3	C(NCC)(OC)(O)	N(CH3)(CNS)(COO)	C(NCC)(H)3	C(NCC)(OC)(O)	117.2210	0.000	1	117.2210	0.000	1	117.2210	0.000	1	121.5477	10.777	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-1:	N(CH3)(CSS)(NCH)	C(NCN)(H)3	C(NCN)(SC)(S)	N(CH3)(CSS)(NCH)	C(NCN)(H)3	C(NCN)(SC)(S)	124.2480	0.332	3	124.2480	0.111	3	124.2480	0.111	3	121.5477	10.777	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CCH)(NCC)(H)	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CCH)(NCC)(H)	117.0800	1.272	4	117.0800	1.618	4	116.9164	1.001	7	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CC[6a]H)(NCC)(H)	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CC[6a]H)(NCC)(H)	116.6983	0.673	3	116.6983	0.452	3	116.9164	1.001	7	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)(CCC)(CCO)	C(NCC)(H)3	C(CNO)(NCC)(O)	N(CH3)(CCC)(CCO)	C(NCC)(H)3	C(CNO)(NCC)(O)	119.8170	0.000	1	119.8170	0.000	1	118.8083	0.776	3	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CCH)(NCC)(O)	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CCH)(NCC)(O)	118.3040	0.158	2	118.3040	0.025	2	118.8083	0.776	3	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNN)(CNO)	C(NCC)(H)3	C(NC[6a]2)(NCC)(O)	N(CH3)(CNN)(CNO)	C(NCC)(H)3	C(NC[6a]2)(NCC)(O)	114.6690	0.000	1	114.6690	0.000	1	115.8510	5.435	5	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)2	C(NCC)(H)3	C(NCC)(NCH)(O)	N(CH3)(CNO)2	C(NCC)(H)3	C(NCC)(NCH)(O)	119.7560	0.000	1	119.7560	0.000	1	115.8510	5.435	5	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)2	C(NCC)(H)3	C(NC[6a]H)(NCC)(O)	N(CH3)(CNO)2	C(NCC)(H)3	C(NC[6a]H)(NCC)(O)	116.0140	0.000	1	116.0140	0.000	1	115.8510	5.435	5	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)2	C(NCC)(H)3	C(NCoC)(NCC)(O)	N(CH3)(CNO)2	C(NCC)(H)3	C(NCoC)(NCC)(O)	114.4080	0.950	2	114.4080	0.903	2	115.8510	5.435	5	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CHH)(CNS)	C(NCC)(H)3	C(NC[6a]H)(NCC)(S)	N(CH3)(CHH)(CNS)	C(NCC)(H)3	C(NC[6a]H)(NCC)(S)	122.6330	0.000	1	122.6330	0.000	1	120.4670	9.383	2	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(COO)	C(NCC)(H)3	C(NCC)(NCH)(S)	N(CH3)(CNS)(COO)	C(NCC)(H)3	C(NCC)(NCH)(S)	118.3010	0.000	1	118.3010	0.000	1	120.4670	9.383	2	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(NCC)	C(NCN)(H)3	C(NCN)(NHH)(O)	N(CH3)(CNO)(NCC)	C(NCN)(H)3	C(NCN)(NHH)(O)	120.8590	0.000	1	120.8590	0.000	1	121.3685	0.701	4	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(NCH)	C(NCN)(H)3	C(NCH)(NCN)(O)	N(CH3)(CNO)(NCH)	C(NCN)(H)3	C(NCH)(NCN)(O)	120.9980	0.081	2	120.9980	0.006	2	121.3685	0.701	4	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(NCH)	C(NCN)(H)3	C(NCN)(NHH)(O)	N(CH3)(CNO)(NCH)	C(NCN)(H)3	C(NCN)(NHH)(O)	122.6190	0.000	1	122.6190	0.000	1	121.3685	0.701	4	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(NHH)	C(NCN)(H)3	C(NCN)(NHH)(S)	N(CH3)(CNS)(NHH)	C(NCN)(H)3	C(NCN)(NHH)(S)	125.1885	0.062	2	125.1885	0.004	2	125.1885	0.004	2	118.7339	10.117	23	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:2:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)(CNN)(NOO)	C(NCN)(H)3	C(NCN)(NHH)(NN)	N(CH3)(CNN)(NOO)	C(NCN)(H)3	C(NCN)(NHH)(NN)	121.9230	0.000	1	121.9230	0.000	1	121.9230	0.000	1	121.9230	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:3:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)(CCN)(CCO)	C(NCC)(H)3	C(CCN)(NCC)2	N(CH3)(CCN)(CCO)	C(NCC)(H)3	C(CCN)(NCC)2	119.3100	0.000	1	119.3100	0.000	1	119.3100	0.000	1	118.6285	0.929	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:3:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)(CNN)(CNO)	C(NCC)(H)3	C(NCC)3	N(CH3)(CNN)(CNO)	C(NCC)(H)3	C(NCC)3	117.9470	0.000	1	117.9470	0.000	1	117.9470	0.000	1	118.6285	0.929	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(O)	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(O)	118.4220	0.000	3	118.4220	0.000	3	118.4460	1.451	6	119.9964	6.474	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CCHO)(NCC)(O)	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CCHO)(NCC)(O)	120.6330	0.000	1	120.6330	0.000	1	118.4460	1.451	6	119.9964	6.474	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CC[5]CC)(NCC)(O)	N(CH3)(CCH)(CCO)	C(NCC)(H)3	C(CC[5]CC)(NCC)(O)	117.0480	0.000	1	117.0480	0.000	1	118.4460	1.451	6	119.9964	6.474	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCN)(CCO)	C(NCC)(H)3	C(CH3)(NCC)(O)	N(CH3)(CCN)(CCO)	C(NCC)(H)3	C(CH3)(NCC)(O)	117.7290	0.000	1	117.7290	0.000	1	118.4460	1.451	6	119.9964	6.474	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(NCC)	C(NCN)(H)3	C(CHHN)(NCN)(O)	N(CH3)(CCO)(NCC)	C(NCN)(H)3	C(CHHN)(NCN)(O)	122.2800	0.000	1	122.2800	0.000	1	123.0973	0.633	3	119.9964	6.474	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(NCH)	C(NCN)(H)3	C(CCHH)(NCN)(O)	N(CH3)(CCO)(NCH)	C(NCN)(H)3	C(CCHH)(NCN)(O)	123.8690	0.000	1	123.8690	0.000	1	123.0973	0.633	3	119.9964	6.474	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(NCH)	C(NCN)(H)3	C(CH3)(NCN)(O)	N(CH3)(CCO)(NCH)	C(NCN)(H)3	C(CH3)(NCN)(O)	123.1430	0.000	1	123.1430	0.000	1	123.0973	0.633	3	119.9964	6.474	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	N-3:H-1:H-1:H-1:	C-4:C-3:N-3:	N(CH3)(CCC)(CCO)	C(NCC)(H)3	C(CH3)(CCS)(NCC)	N(CH3)(CCC)(CCO)	C(NCC)(H)3	C(CH3)(CCS)(NCC)	117.6890	0.000	1	117.6890	0.000	1	117.6890	0.000	1	117.6890	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CC[6a]HH)(CCH)(CHO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)(O)	N(CC[6a]HH)(CCH)(CHO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)(O)	119.6842	0.955	5	119.6842	0.911	5	119.6842	0.911	5	119.6842	0.911	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(CCO)(COO)	C(CCH)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)(CCO)(COO)	C(CCH)(NCC)(H)2	C(NCC)(OC)(O)	120.0215	0.190	2	120.0215	0.036	2	120.0215	0.036	2	119.3338	1.002	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]HH)(CCO)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[6a]HH)(CCO)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(OC)(O)	119.3800	0.000	1	119.3800	0.000	1	119.3800	0.000	1	119.3338	1.002	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:N-3:	C-3:N-3:F-1:F-1:	N-3:O-2:O-1:	N(CCFF)(COO)(NCH)	C(CC[6a]O)(NCN)(F)2	C(NCN)(OC)(O)	N(CCFF)(COO)(NCH)	C(CC[6a]O)(NCN)(F)2	C(NCN)(OC)(O)	117.9120	0.000	1	117.9120	0.000	1	117.9120	0.000	1	119.3338	1.002	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCH)(CHO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHN)(NCC)(H)	N(CC[6a]HH)(CCH)(CHO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHN)(NCC)(H)	116.4126	0.700	5	116.4126	0.490	5	116.9367	2.040	6	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CB[5,5]C[6a])(NCC)(H)	N(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CB[5,5]C[6a])(NCC)(H)	119.5570	0.000	1	119.5570	0.000	1	116.9367	2.040	6	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(O)	120.2220	0.000	1	120.2220	0.000	1	120.2220	0.000	1	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[5,6]-3:N-3:H-1:	N(CC[6a]HH)(CC[5,6]H)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[5,6]C[5,5,6]C[5,6])(NCC)(H)	N(CC[6a]HH)(CC[5,6]H)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[5,6]C[5,5,6]C[5,6])(NCC)(H)	117.4060	0.000	1	117.4060	0.000	1	117.4060	0.000	1	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	118.6815	2.449	2	118.6815	5.996	2	117.7168	2.705	13	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	120.0700	0.000	1	120.0700	0.000	1	117.7168	2.705	13	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a,6a]2)(NCC)(O)	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a,6a]2)(NCC)(O)	118.4100	0.000	1	118.4100	0.000	1	117.7168	2.705	13	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	115.2020	0.000	1	115.2020	0.000	1	117.7168	2.705	13	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a,6a]2)(NCC)(O)	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a,6a]2)(NCC)(O)	118.1328	1.074	4	118.1328	1.153	4	117.7168	2.705	13	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	116.6855	1.134	4	116.6855	1.286	4	117.7168	2.705	13	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CPdO)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NPdC)(NCC)(O)	N(CC[6a]HH)(CPdO)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NPdC)(NCC)(O)	118.3610	0.000	1	118.3610	0.000	1	118.3610	0.000	1	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	N[6]-3:N-3:O-1:	N(CC[6a]HH)(CN[6]O)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(N[6]C[6]2)(NCC)(O)	N(CC[6a]HH)(CN[6]O)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(N[6]C[6]2)(NCC)(O)	115.9110	0.687	2	115.9110	0.472	2	115.9110	0.472	2	117.4895	2.559	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:2:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-2:	N(CC[6a]HH)(CPdO)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NPdC)(NCC)(OPd)	N(CC[6a]HH)(CPdO)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NPdC)(NCC)(OPd)	119.9340	0.000	1	119.9340	0.000	1	119.9340	0.000	1	119.9340	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:3:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]O)(CNO)(NCC)	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]O)(CNO)(NCC)	118.1790	0.000	1	118.1790	0.000	1	118.1790	0.000	1	116.9327	2.504	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:3:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CCC)(NCC)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CCC)(NCC)	115.7950	2.959	2	115.7950	8.753	2	116.7769	2.612	8	116.9327	2.504	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:3:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(NCC)	117.1870	1.369	2	117.1870	1.874	2	116.7769	2.612	8	116.9327	2.504	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:3:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CC[6]H)(NCC)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CC[6]H)(NCC)	117.1850	0.000	1	117.1850	0.000	1	116.7769	2.612	8	116.9327	2.504	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:3:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(NCC)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(NCC)	118.7400	0.000	1	118.7400	0.000	1	116.7769	2.612	8	116.9327	2.504	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:3:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CHS)(NCC)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CHS)(NCC)	116.1630	0.785	2	116.1630	0.616	2	116.7769	2.612	8	116.9327	2.504	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(COO)	C(CCH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)(CCO)(COO)	C(CCH)(NCC)(H)2	C(CCHH)(NCC)(O)	116.3585	0.729	2	116.3585	0.531	2	116.3585	0.531	2	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCC)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]HH)(CCC)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(O)	119.4210	0.000	1	119.4210	0.000	1	118.7032	8.038	22	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[6a]HH)(CCO)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(O)	116.9280	0.000	1	116.9280	0.000	1	118.7032	8.038	22	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHS)(NCC)(O)	N(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHS)(NCC)(O)	115.6065	0.537	2	115.6065	0.288	2	118.7032	8.038	22	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(O)	118.3210	3.069	8	118.3210	9.418	8	118.7032	8.038	22	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[5,6]H)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(NCC)(O)	N(CC[6a]HH)(CC[5,6]H)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(NCC)(O)	118.9650	0.000	1	118.9650	0.000	1	118.7032	8.038	22	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CBrCC)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CBrCC)(NCC)(O)	126.8350	0.000	1	126.8350	0.000	1	118.7032	8.038	22	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(O)	116.0800	0.000	1	116.0800	0.000	1	118.7032	8.038	22	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(O)	119.3716	0.750	5	119.3716	0.563	5	118.7032	8.038	22	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CN[6]O)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[6a]HH)(CN[6]O)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(O)	119.3015	0.545	2	119.3015	0.297	2	118.7032	8.038	22	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:N-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(NCH)	C(CNO)(NCN)(H)2	C(CH3)(NCN)(O)	N(CCHH)(CCO)(NCH)	C(CNO)(NCN)(H)2	C(CH3)(NCN)(O)	121.0230	0.000	1	121.0230	0.000	1	120.1600	1.500	4	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:N-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(NCH)	C(CN[6]O)(NCN)(H)2	C(CH3)(NCN)(O)	N(CCHH)(CCO)(NCH)	C(CN[6]O)(NCN)(H)2	C(CH3)(NCN)(O)	119.8723	1.324	3	119.8723	1.754	3	120.1600	1.500	4	118.7439	7.158	28	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:3:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CC[6a]HH)(CCC)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC3)(CCH)(NCC)	N(CC[6a]HH)(CCC)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC3)(CCH)(NCC)	116.8120	0.000	1	116.8120	0.000	1	117.7315	1.691	2	117.7315	1.691	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	4:3:3:	C-4:C-3:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(CHH)(NCC)	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(CHH)(NCC)	118.6510	0.000	1	118.6510	0.000	1	117.7315	1.691	2	117.7315	1.691	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:2:1:	4:3:1:	C-4:C-3:N-3:	C[5a]-3:N-3:O-2:H-1:	C-4:N-3:O-1:	N(CC[5a]HO)(CCO)(NCH)	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	C(CH3)(NCN)(O)	N(CC[5a]HO)(CCO)(NCH)	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	C(CH3)(NCN)(O)	123.0540	0.000	1	123.0540	0.000	1	123.0540	0.000	1	123.0540	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:N-3:	C[5a]-3:C[5]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[5a]C[5]H)(COO)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	C(NCN)(OC)(O)	N(CC[5a]C[5]H)(COO)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	C(NCN)(OC)(O)	121.1190	0.000	1	121.1190	0.000	1	121.1190	0.000	1	122.4237	2.912	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:N-3:	C[6a]-3:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(NCC)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	C(NCN)(OC)(O)	N(CC[6a]CH)(COO)(NCC)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	C(NCN)(OC)(O)	123.0760	1.809	2	123.0760	3.272	2	123.0760	3.272	2	122.4237	2.912	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:3:1:	3:3:3:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]CH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]CH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(C[6a]C[6a]2)(CCH)(NCC)	114.2180	0.000	1	114.2180	0.000	1	114.2180	0.000	1	114.2180	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:3:1:	3:4:1:	C-4:C[6a]-3:C-3:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:C-4:O-1:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C(NC[6a]C)(CH3)(O)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C(NC[6a]C)(CH3)(O)	114.9090	0.000	1	114.9090	0.000	1	114.9090	0.000	1	114.9090	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(CH3)(NCC)(O)	N(CC[6a]CH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(CH3)(NCC)(O)	121.2620	0.000	1	121.2620	0.000	1	121.2620	0.000	1	121.2620	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:3:2:	3:2:1:	C-4:C-3:N-3:	C[6]-3:C[6a]-3:N-3:C-2:	N-3:O-2:O-1:	N(CC[6a]C[6]C)(COO)(NCC)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCN)(CN)	C(NCN)(OC)(O)	N(CC[6a]C[6]C)(COO)(NCC)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCN)(CN)	C(NCN)(OC)(O)	123.4390	0.000	1	123.4390	0.000	1	123.4390	0.000	1	119.9450	24.416	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:3:3:2:	3:2:1:	C-4:C-3:N-3:	C[6a]-3:C-3:N-3:C-2:	N-3:O-2:O-1:	N(CC[6a]CC)(COO)(NCH)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	C(NCN)(OC)(O)	N(CC[6a]CC)(COO)(NCH)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	C(NCN)(OC)(O)	116.4510	0.000	1	116.4510	0.000	1	116.4510	0.000	1	119.9450	24.416	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(CC[6a]S)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]O)(CC[6a]S)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	117.2490	0.000	1	117.2490	0.000	1	117.8951	4.796	7	119.4931	9.251	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a,6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]O)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a,6a]2)(NCC)(O)	119.7170	0.000	1	119.7170	0.000	1	117.8951	4.796	7	119.4931	9.251	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	N(CC[6a]CH)(CC[6a]O)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	117.6600	2.488	5	117.6600	6.191	5	117.8951	4.796	7	119.4931	9.251	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:S-1:	N(CC[6a]CH)(CC[6a]O)(CC[6a]S)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(S)	N(CC[6a]CH)(CC[6a]O)(CC[6a]S)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(S)	119.5970	0.000	1	119.5970	0.000	1	119.5970	0.000	1	119.4931	9.251	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:N-3:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(CCH)(NCH)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	C(CCH)(NCN)(H)	N(CC[6a]CH)(CCH)(NCH)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	C(CCH)(NCN)(H)	122.3355	0.749	2	122.3355	0.561	2	122.3355	0.561	2	119.4931	9.251	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:N-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(NCC)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	C(C[6a]C[6a]2)(NCN)(O)	N(CC[6a]CH)(CC[6a]O)(NCC)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	C(C[6a]C[6a]2)(NCN)(O)	124.8900	0.000	1	124.8900	0.000	1	124.8900	0.000	1	119.4931	9.251	11	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:4:3:3:	3:2:1:	C-4:C-3:N-3:	C[6a]-3:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC[6a]CC)(COO)(NCH)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	C(NCN)(OC)(O)	N(CC[6a]CC)(COO)(NCH)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	C(NCN)(OC)(O)	120.1990	0.000	1	120.1990	0.000	1	120.1990	0.000	1	120.1990	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:4:4:1:	3:3:2:	C-4:Ga-3:C-3:	N-3:C-4:C-4:H-1:	N-3:N-3:N-2:	N(CCCH)(GaNN)(CNN)	C(NGaC)(CH3)2(H)	C(NGaC)(NCC)(NC)	N(CCCH)(GaNN)(CNN)	C(NGaC)(CH3)2(H)	C(NGaC)(NCC)(NC)	122.0465	1.092	2	122.0465	1.194	2	122.0465	1.194	2	122.0465	1.194	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:4:4:3:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]CC)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(CHHN)(CH3)(NCC)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CC)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(CHHN)(CH3)(NCC)	C(C[6a]C[6a]2)(NCC)(O)	120.4840	0.000	1	120.4840	0.000	1	120.4840	0.000	1	120.4840	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	3:4:4:3:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]CC)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(CHHN)(CH3)(NCC)	C(CH3)(NCC)(O)	N(CC[6a]CC)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(CHHN)(CH3)(NCC)	C(CH3)(NCC)(O)	117.7740	0.000	1	117.7740	0.000	1	117.7740	0.000	1	117.7740	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	2:2:3:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	N-2:N-2:N-3:	N(CCHH)(CNN)(COO)	C(CCHH)(NCC)(H)2	C(NC[5])2(NCC)	N(CCHH)(CNN)(COO)	C(CCHH)(NCC)(H)2	C(NC[5])2(NCC)	120.1070	0.000	1	120.1070	0.000	1	120.1070	0.000	1	120.1070	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	2:3:3:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	N-2:N-3:N-3:	N(CCHH)(CCN)(CNN)	C(CCHH)(NCC)(H)2	C(NC[6a])(NCC)(NCH)	N(CCHH)(CCN)(CNN)	C(CCHH)(NCC)(H)2	C(NC[6a])(NCC)(NCH)	115.8490	0.000	1	115.8490	0.000	1	115.8490	0.000	1	115.8490	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	2:4:3:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	N-2:C-4:N-3:	N(CCHH)(CCN)(CNN)	C(CCHH)(NCC)(H)2	C(NC[6a])(CH3)(NCC)	N(CCHH)(CCN)(CNN)	C(CCHH)(NCC)(H)2	C(NC[6a])(CH3)(NCC)	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(CNN)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(O)2	N(CCHH)(CNN)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(O)2	114.5900	0.000	1	114.5900	0.000	1	114.5900	0.000	1	114.5900	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(CCO)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)(CCO)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(OC)(O)	121.1750	0.000	1	121.1750	0.000	1	121.1750	0.000	1	120.6857	11.465	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[3]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[3]HH)(CC[5a]O)(COO)	C(C[3]C[3]N[3]H)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[3]HH)(CC[5a]O)(COO)	C(C[3]C[3]N[3]H)(NCC)(H)2	C(NCC)(OC)(O)	114.8410	0.000	1	114.8410	0.000	1	114.8410	0.000	1	120.6857	11.465	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]HH)(CCO)(COO)	C(C[5]C[5,5]N[5]H)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[5]HH)(CCO)(COO)	C(C[5]C[5,5]N[5]H)(NCC)(H)2	C(NCC)(OC)(O)	121.4750	0.000	1	121.4750	0.000	1	121.4750	0.000	1	120.6857	11.465	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:N-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(NCH)	C(CCHO)(NCN)(H)2	C(NCN)(OC)(O)	N(CCHH)(COO)(NCH)	C(CCHO)(NCN)(H)2	C(NCN)(OC)(O)	119.7330	0.000	1	119.7330	0.000	1	119.7330	0.000	1	120.6857	11.465	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:N-3:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:H-1:	N(CCHH)(NFeC)(CHO)	C(CCHH)(NCN)(H)2	C(NCN)(OFe)(H)	N(CCHH)(NFeC)(CHO)	C(CCHH)(NCN)(H)2	C(NCN)(OFe)(H)	123.4450	2.483	2	123.4450	6.167	2	123.4450	6.167	2	120.6857	11.465	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:Cl-1:	N(CCHH)(CClC)(CCN)	C(CH3)(NCC)(H)2	C(CHH)(NCC)(Cl)	N(CCHH)(CClC)(CCN)	C(CH3)(NCC)(H)2	C(CHH)(NCC)(Cl)	115.2950	0.000	1	115.2950	0.000	1	115.2950	0.000	1	117.5473	5.771	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	C(CCH)(NCC)(H)	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	C(CCH)(NCC)(H)	120.3770	0.000	1	120.3770	0.000	1	119.1100	3.474	3	117.5473	5.771	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	C(CC[6a]H)(NCC)(H)	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	C(CC[6a]H)(NCC)(H)	116.9700	0.000	1	116.9700	0.000	1	119.1100	3.474	3	117.5473	5.771	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	C(CII)(NCC)(H)	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	C(CII)(NCC)(H)	119.9830	0.000	1	119.9830	0.000	1	119.1100	3.474	3	117.5473	5.771	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CCC)(CCO)	C(CC[5,6]HH)(NCC)(H)2	C(CNO)(NCC)(O)	N(CCHH)(CCC)(CCO)	C(CC[5,6]HH)(NCC)(H)2	C(CNO)(NCC)(O)	119.9570	0.000	1	119.9570	0.000	1	119.9570	0.000	1	117.5473	5.771	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[3]-4:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[3]HH)(CC[5a]O)(COO)	C(C[3]C[3]N[3]H)(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(O)	N(CC[3]HH)(CC[5a]O)(COO)	C(C[3]C[3]N[3]H)(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(O)	119.6810	0.000	1	119.6810	0.000	1	119.6810	0.000	1	117.5473	5.771	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6]-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6]HH)(CCO)(CNO)	C(C[6]C[6]2H)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	N(CC[6]HH)(CCO)(CNO)	C(C[6]C[6]2H)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	115.2210	0.335	3	115.2210	0.112	3	115.2210	0.112	3	117.5473	5.771	9	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:3:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CCN)(CNN)	C(CCHH)(NCC)(H)2	C(NAlC)2(NCC)	N(CCHH)(CCN)(CNN)	C(CCHH)(NCC)(H)2	C(NAlC)2(NCC)	116.7120	0.000	1	116.7120	0.000	1	119.5973	10.751	3	121.6860	24.617	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:3:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CNN)2	C(CCHH)(NCC)(H)2	C(NCC)3	N(CCHH)(CNN)2	C(CCHH)(NCC)(H)2	C(NCC)3	121.0400	3.002	2	121.0400	9.014	2	119.5973	10.751	3	121.6860	24.617	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:3:	C-4:C-3:N-3:	C-4:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CCHH)(CCC)(NCH)	C(CCHH)(NCN)(H)2	C(CCH)(CCO)(NCN)	N(CCHH)(CCC)(NCH)	C(CCHH)(NCN)(H)2	C(CCH)(CCO)(NCN)	127.9520	0.000	1	127.9520	0.000	1	127.9520	0.000	1	121.6860	24.617	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:4:3:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	N-3:C-4:N-3:	N(CCHH)(CCN)(CNN)	C(CCHH)(NCC)(H)2	C(NAlC)(CH3)(NCC)	N(CCHH)(CCN)(CNN)	C(CCHH)(NCC)(H)2	C(NAlC)(CH3)(NCC)	117.4690	0.000	1	117.4690	0.000	1	117.4690	0.000	1	117.4690	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	122.1845	1.030	2	122.1845	1.061	2	118.0112	5.632	24	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	117.8290	0.000	1	117.8290	0.000	1	118.0112	5.632	24	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(COO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)(CCO)(COO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	117.9740	0.000	1	117.9740	0.000	1	118.0112	5.632	24	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CCHH)(NCC)(H)2	C(CC3)(NCC)(O)	N(CCHH)(CCO)2	C(CCHH)(NCC)(H)2	C(CC3)(NCC)(O)	115.7960	0.000	1	115.7960	0.000	1	118.0112	5.632	24	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CCHH)(NCC)(H)2	C(CCCH)(NCC)(O)	N(CCHH)(CCO)2	C(CCHH)(NCC)(H)2	C(CCCH)(NCC)(O)	115.9820	0.000	1	115.9820	0.000	1	118.0112	5.632	24	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)(CCO)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	119.1090	0.942	3	119.1090	0.888	3	118.0112	5.632	24	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)(CCO)2	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(O)	117.9182	2.563	9	117.9182	6.569	9	118.0112	5.632	24	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CF3)(NCC)(H)2	C(CC[6a]3)(NCC)(O)	N(CCHH)(CCO)2	C(CF3)(NCC)(H)2	C(CC[6a]3)(NCC)(O)	115.3740	0.242	2	115.3740	0.058	2	118.0112	5.632	24	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CF3)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)(CCO)2	C(CF3)(NCC)(H)2	C(CH3)(NCC)(O)	117.3305	0.040	2	117.3305	0.002	2	118.0112	5.632	24	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)(CCO)2	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(O)	118.1590	3.408	2	118.1590	11.616	2	118.0112	5.632	24	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCO)(COO)	C(C[5]C[5,5]N[5]H)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[5]HH)(CCO)(COO)	C(C[5]C[5,5]N[5]H)(NCC)(H)2	C(CH3)(NCC)(O)	115.5530	0.000	1	115.5530	0.000	1	115.5530	0.000	1	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(CNO)	C(C[6]C[6]2H)(NCC)(H)2	C(CCHO)(NCC)(O)	N(CC[6]HH)(CCO)(CNO)	C(C[6]C[6]2H)(NCC)(H)2	C(CCHO)(NCC)(O)	120.0690	0.165	4	120.0690	0.027	4	120.0690	0.027	4	118.2102	5.409	29	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)(CCC)(CCO)	C(CC[5,6]HH)(NCC)(H)2	C(CH3)(CHH)(NCC)	N(CCHH)(CCC)(CCO)	C(CC[5,6]HH)(NCC)(H)2	C(CH3)(CHH)(NCC)	116.8640	0.000	1	116.8640	0.000	1	116.8640	0.000	1	119.6015	14.988	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:N-3:	N(CCHH)(CClC)(CCN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(NCH)	N(CCHH)(CClC)(CCN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(NCH)	122.3390	0.000	1	122.3390	0.000	1	122.3390	0.000	1	119.6015	14.988	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(CCH)(COO)	C(CC[5a]HH)(COO)(NCC)(H)	C(NCC)(OC)(O)	N(CCCH)(CCH)(COO)	C(CC[5a]HH)(COO)(NCC)(H)	C(NCC)(OC)(O)	118.7930	0.000	1	118.7930	0.000	1	116.9160	8.792	4	117.8565	7.855	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(CCO)(COO)	C(CCHH)(COO)(NCC)(H)	C(NCC)(OC)(O)	N(CCCH)(CCO)(COO)	C(CCHH)(COO)(NCC)(H)	C(NCC)(OC)(O)	116.2903	3.292	3	116.2903	10.839	3	116.9160	8.792	4	117.8565	7.855	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:N-3:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(NCH)	C(CH3)(CNO)(NCN)(H)	C(NCN)(OC)(O)	N(CCCH)(COO)(NCH)	C(CH3)(CNO)(NCN)(H)	C(NCN)(OC)(O)	119.7375	1.511	2	119.7375	2.283	2	119.7375	2.283	2	117.8565	7.855	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(CCH)(CCO)	C(CCCH)(CCN)(NCC)(H)	C(CCC)(NCC)(H)	N(CCCH)(CCH)(CCO)	C(CCCH)(CCN)(NCC)(H)	C(CCC)(NCC)(H)	120.0790	0.000	1	120.0790	0.000	1	119.3620	1.028	2	119.3620	1.028	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(CCH)(COO)	C(CC[5a]HH)(COO)(NCC)(H)	C(CCH)(NCC)(H)	N(CCCH)(CCH)(COO)	C(CC[5a]HH)(COO)(NCC)(H)	C(CCH)(NCC)(H)	118.6450	0.000	1	118.6450	0.000	1	119.3620	1.028	2	119.3620	1.028	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCH)(CCO)	C(CCCH)(CCN)(NCC)(H)	C(CH3)(NCC)(O)	N(CCCH)(CCH)(CCO)	C(CCCH)(CCN)(NCC)(H)	C(CH3)(NCC)(O)	118.0260	0.000	1	118.0260	0.000	1	119.3125	5.122	4	119.3125	5.122	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(COO)	C(CCHH)(COO)(NCC)(H)	C(CCHH)(NCC)(O)	N(CCCH)(CCO)(COO)	C(CCHH)(COO)(NCC)(H)	C(CCHH)(NCC)(O)	121.2160	0.335	2	121.2160	0.112	2	119.3125	5.122	4	119.3125	5.122	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(COO)	C(CCHH)(COO)(NCC)(H)	C(CH3)(NCC)(O)	N(CCCH)(CCO)(COO)	C(CCHH)(COO)(NCC)(H)	C(CH3)(NCC)(O)	116.7920	0.000	1	116.7920	0.000	1	119.3125	5.122	4	119.3125	5.122	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:3:3:3:	3:2:1:	C-4:C-3:N-3:	C-4:C-3:N-3:N-3:	N-3:O-2:O-1:	N(CCCN)(COO)(NCH)	C(CH3)(COO)(NCN)(NOO)	C(NCN)(OC)(O)	N(CCCN)(COO)(NCH)	C(CH3)(COO)(NCN)(NOO)	C(NCN)(OC)(O)	120.6600	0.000	1	120.6600	0.000	1	120.6600	0.000	1	120.6600	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	2:2:3:	C-4:C-3:C-3:	C-4:C-4:N-3:H-1:	N-2:N-2:N-3:	N(CCCH)(CNN)(CSS)	C(CH3)2(NCC)(H)	C(NC[5])2(NCC)	N(CCCH)(CNN)(CSS)	C(CH3)2(NCC)(H)	C(NC[5])2(NCC)	118.9140	0.000	1	118.9140	0.000	1	118.9140	0.000	1	118.9140	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	2:3:2:	C-4:C-3:C-3:	C-4:C-4:N-3:H-1:	N-2:N-3:O-2:	N(CCCH)(CCN)(CNO)	C(CH3)2(NCC)(H)	C(NC[6a])(NCC)(OMg)	N(CCCH)(CCN)(CNO)	C(CH3)2(NCC)(H)	C(NC[6a])(NCC)(OMg)	120.0665	0.878	2	120.0665	0.770	2	120.0665	0.770	2	120.0665	0.770	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:N-3:H-1:	N-3:S-1:S-1:	N(CCCH)(CNN)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(S)2	N(CCCH)(CNN)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(S)2	117.7520	0.000	1	117.7520	0.000	1	117.7520	0.000	1	117.7520	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)2	C(CHHO)(CH3)(NCC)(H)	C(NCC)(OC)(O)	N(CCCH)(COO)2	C(CHHO)(CH3)(NCC)(H)	C(NCC)(OC)(O)	116.5535	0.361	2	116.5535	0.131	2	116.5535	0.131	2	116.5535	0.131	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	C(CC[6a]2)(NCC)(H)	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	C(CC[6a]2)(NCC)(H)	117.3813	1.255	6	117.3813	1.574	6	117.3813	1.574	6	118.2148	2.329	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	C(NC[6]C)(NCC)(O)	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	C(NC[6]C)(NCC)(O)	117.6780	0.338	2	117.6780	0.114	2	118.1862	0.931	6	118.2148	2.329	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	C(NC[6]H)(NCC)(O)	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	C(NC[6]H)(NCC)(O)	117.5365	0.354	2	117.5365	0.126	2	118.1862	0.931	6	118.2148	2.329	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	C(NC[6a]C)(NCC)(O)	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	C(NC[6a]C)(NCC)(O)	119.7750	0.000	1	119.7750	0.000	1	118.1862	0.931	6	118.2148	2.329	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	C(NC[6a]H)(NCC)(O)	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	C(NC[6a]H)(NCC)(O)	118.9130	0.000	1	118.9130	0.000	1	118.1862	0.931	6	118.2148	2.329	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:N-3:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(NCH)	C(CH3)2(NCN)(H)	C(NCN)(NHN)(O)	N(CCCH)(CNO)(NCH)	C(CH3)2(NCN)(H)	C(NCN)(NHN)(O)	120.8010	0.450	2	120.8010	0.202	2	120.8010	0.202	2	118.2148	2.329	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:1:	3:3:2:	C-4:C-3:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:C-2:	N(CCCH)(CCN)(CNO)	C(CH3)2(NCC)(H)	C(NMgC)(NCC)(CC)	N(CCCH)(CCN)(CNO)	C(CH3)2(NCC)(H)	C(NMgC)(NCC)(CC)	117.1645	0.091	2	117.1645	0.008	2	117.1645	0.008	2	117.1645	0.008	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:3:3:	3:2:1:	C-4:C-3:N-3:	C-4:C-4:C-3:N-3:	N-3:O-2:O-1:	N(CC3)(COO)(NCH)	C(CC[6a]CH)(CH3)(CHO)(NCN)	C(NCN)(OC)(O)	N(CC3)(COO)(NCH)	C(CC[6a]CH)(CH3)(CHO)(NCN)	C(NCN)(OC)(O)	120.0490	0.000	1	120.0490	0.000	1	120.0490	0.000	1	120.0490	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:4:3:	3:2:1:	C-4:C-3:C-3:	C-4:C-4:C-4:N-3:	N-3:O-2:H-1:	N(CC3)(CHO)(CNO)	C(CH3)3(NCC)	C(NCC)(OAl)(H)	N(CC3)(CHO)(CNO)	C(CH3)3(NCC)	C(NCC)(OAl)(H)	120.9290	0.000	1	120.9290	0.000	1	120.9290	0.000	1	120.9290	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:4:3:	3:2:2:	C-4:C-3:C-3:	C-4:C-4:C-4:N-3:	N-3:O-2:N-2:	N(CC3)(CHO)(CNO)	C(CH3)3(NCC)	C(NCC)(OAl)(NC)	N(CC3)(CHO)(CNO)	C(CH3)3(NCC)	C(NCC)(OAl)(NC)	120.0060	0.000	1	120.0060	0.000	1	120.0060	0.000	1	120.0060	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:4:3:	3:3:3:	C-4:C-3:C-3:	C-4:C-4:C-4:N-3:	C-3:C-3:N-3:	N(CC3)(CCC)(CCO)	C(CH3)3(NCC)	C(CCH)2(NCC)	N(CC3)(CCC)(CCO)	C(CH3)3(NCC)	C(CCH)2(NCC)	117.9350	0.000	1	117.9350	0.000	1	117.9350	0.000	1	117.9350	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:3:	4:4:4:3:	4:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCC)(CCO)	C(CH3)3(NCC)	C(CCCH)(NCC)(O)	N(CC3)(CCC)(CCO)	C(CH3)3(NCC)	C(CCCH)(NCC)(O)	117.7530	0.000	1	117.7530	0.000	1	117.7530	0.000	1	117.7530	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]CH)(CC[5a]O)(CH3)	C(NCC)(H)3	C(C[5a]C[5a]N[5a])(NCC)(O)	N(CC[6a]CH)(CC[5a]O)(CH3)	C(NCC)(H)3	C(C[5a]C[5a]N[5a])(NCC)(O)	116.6320	0.027	2	116.6320	0.001	2	116.6320	0.001	2	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(CH3)	C(NCC)(H)3	C(C[6]C[6]2)(NCC)(O)	N(CC[6a]HH)(CC[6]O)(CH3)	C(NCC)(H)3	C(C[6]C[6]2)(NCC)(O)	124.1390	0.000	1	124.1390	0.000	1	124.1390	0.000	1	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]HH)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[5a]HH)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	118.6025	0.260	2	118.6025	0.067	2	119.3797	2.375	7	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6]HH)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	122.5690	0.000	1	122.5690	0.000	1	119.3797	2.375	7	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HO)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HO)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	119.1975	1.389	2	119.1975	1.931	2	119.3797	2.375	7	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HS)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HS)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	118.7200	0.000	1	118.7200	0.000	1	119.3797	2.375	7	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]N[6]H)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]N[6]H)(CC[6a]O)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(O)	118.7690	0.000	1	118.7690	0.000	1	119.3797	2.375	7	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:Se-1:	N(CCCH)(CSeN)(CH3)	C(NCC)(H)3	C(NC[6]H)(NCC)(Se)	N(CCCH)(CSeN)(CH3)	C(NCC)(H)3	C(NC[6]H)(NCC)(Se)	119.3990	0.000	1	119.3990	0.000	1	120.0045	0.733	2	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:Se-1:	N(CCHH)(CSeN)(CH3)	C(NCC)(H)3	C(NC[6]H)(NCC)(Se)	N(CCHH)(CSeN)(CH3)	C(NCC)(H)3	C(NC[6]H)(NCC)(Se)	120.6100	0.000	1	120.6100	0.000	1	120.0045	0.733	2	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C[3]-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[3]C[3]O[3]C)(CC[6a]O)(CH3)	C(NC[3]C)(H)3	C(C[6a]C[6a]2)(NC[3]C)(O)	N(C[3]C[3]O[3]C)(CC[6a]O)(CH3)	C(NC[3]C)(H)3	C(C[6a]C[6a]2)(NC[3]C)(O)	120.1660	0.000	1	120.1660	0.000	1	120.1660	0.000	1	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C[5]-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2Fe)(CC[6a]O)(CH3)	C(NC[5]C)(H)3	C(C[6a]C[6a]2)(NC[5]C)(O)	N(C[5]C[5]2Fe)(CC[6a]O)(CH3)	C(NC[5]C)(H)3	C(C[6a]C[6a]2)(NC[5]C)(O)	117.4645	0.729	6	117.4645	0.531	6	117.4645	0.531	6	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	C[6]-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6]C[6]2H)(CC[6a]O)(CH3)	C(NC[6]C)(H)3	C(C[6a]C[6a]2)(NC[6]C)(O)	N(C[6]C[6]2H)(CC[6a]O)(CH3)	C(NC[6]C)(H)3	C(C[6a]C[6a]2)(NC[6]C)(O)	123.4090	0.000	1	123.4090	0.000	1	123.4090	0.000	1	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	S-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C-3:N-3:Cl-1:	N(SCOO)(CClC)(CH3)	C(NCS)(H)3	C(CC[6a]C)(NCS)(Cl)	N(SCOO)(CClC)(CH3)	C(NCS)(H)3	C(CC[6a]C)(NCS)(Cl)	118.6020	0.000	1	118.6020	0.000	1	118.6020	0.000	1	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:1:	S-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(SC[6a]OO)(CC[5a]O)(CH3)	C(NCS)(H)3	C(C[5a]C[5a]2)(NCS)(O)	N(SC[6a]OO)(CC[5a]O)(CH3)	C(NCS)(H)3	C(C[5a]C[5a]2)(NCS)(O)	124.4400	0.000	1	124.4400	0.000	1	124.4400	0.000	1	119.2943	5.766	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:2:	P-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-2:	N(PC[6a]2Pd)(CC[6a]O)(CH3)	C(NCP)(H)3	C(C[6a]C[6a]2)(NCP)(OPd)	N(PC[6a]2Pd)(CC[6a]O)(CH3)	C(NCP)(H)3	C(C[6a]C[6a]2)(NCP)(OPd)	122.4180	0.000	1	122.4180	0.000	1	122.4180	0.000	1	122.4180	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:3:3:	C[6]-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-3:	N(C[6]C[6]2H)(CC[6a]C)(CH3)	C(NC[6]C)(H)3	C(C[6a]C[6a]2)(NC[6]C)(CCH)	N(C[6]C[6]2H)(CC[6a]C)(CH3)	C(NC[6]C)(H)3	C(C[6a]C[6a]2)(NC[6]C)(CCH)	119.7850	0.000	1	119.7850	0.000	1	119.7850	0.000	1	119.7850	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	4:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(CH3)	C(NCC)(H)3	C(C[5]C[5]N[5]C)(NCC)(O)	N(CC[6a]HH)(CC[5]O)(CH3)	C(NCC)(H)3	C(C[5]C[5]N[5]C)(NCC)(O)	126.3060	0.000	1	126.3060	0.000	1	126.3060	0.000	1	122.5320	28.486	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	4:3:1:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[5]HH)(CC[6]O)(CH3)	C(NCC)(H)3	C(C[6]C[5,6]C[6]H)(NCC)(O)	N(CC[5]HH)(CC[6]O)(CH3)	C(NCC)(H)3	C(C[6]C[5,6]C[6]H)(NCC)(O)	118.7580	0.000	1	118.7580	0.000	1	118.7580	0.000	1	122.5320	28.486	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	4:3:3:	C[6]-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6]-4:N-3:C-3:	N(C[6]C[6]2H)(CC[6]C)(CH3)	C(NC[6]C)(H)3	C(C[6]C[6]2H)(NC[6]C)(CHN)	N(C[6]C[6]2H)(CC[6]C)(CH3)	C(NC[6]C)(H)3	C(C[6]C[6]2H)(NC[6]C)(CHN)	121.4385	2.006	2	121.4385	4.024	2	121.4385	4.024	2	121.4385	4.024	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]3)(CC[5a]O)(CCHH)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]2)(NCC)(O)	N(CC[6a]3)(CC[5a]O)(CCHH)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]2)(NCC)(O)	117.7410	0.000	1	117.7410	0.000	1	117.7410	0.000	1	120.0535	12.618	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]CH)(CC[6a]O)(CCHH)	C(CCH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6]CH)(CC[6a]O)(CCHH)	C(CCH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	120.6343	0.432	3	120.6343	0.187	3	121.3448	2.296	8	120.0535	12.618	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(CCHH)	C(CNO)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6]HH)(CC[6a]O)(CCHH)	C(CNO)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	120.9200	0.000	1	120.9200	0.000	1	121.3448	2.296	8	120.0535	12.618	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(CCO)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(CCO)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	120.9700	0.132	3	120.9700	0.017	3	121.3448	2.296	8	120.0535	12.618	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(CNO)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(CNO)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	125.0250	0.000	1	125.0250	0.000	1	121.3448	2.296	8	120.0535	12.618	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]HH)(CC[6a]O)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[5a]HH)(CC[6a]O)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	123.6415	2.452	2	123.6415	6.010	2	123.6415	6.010	2	120.0535	12.618	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(CCHH)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(C[6]C[6,6a]C[6])(NCC)(O)	N(CC[6a]HH)(CC[6]O)(CCHH)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(C[6]C[6,6a]C[6])(NCC)(O)	118.5940	0.000	1	118.5940	0.000	1	118.7370	0.041	2	120.0535	12.618	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	N(CC[6a]HH)(CC[6]O)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2)(NCC)(O)	118.8800	0.000	1	118.8800	0.000	1	118.7370	0.041	2	120.0535	12.618	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]HH)(CC[6a]H)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)	N(CC[6a]HH)(CC[6a]H)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)	108.4840	0.000	1	108.4840	0.000	1	108.4840	0.000	1	120.0535	12.618	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	119.8554	2.401	5	119.8554	5.764	5	119.8554	5.764	5	120.0535	12.618	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:3:	S-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CNO)(NCS)(H)2	C(C[6a]C[6a]2)(CCC)(NCS)	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CNO)(NCS)(H)2	C(C[6a]C[6a]2)(CCC)(NCS)	119.3420	0.000	1	119.3420	0.000	1	119.3420	0.000	1	119.3420	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:	C-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]2H)(CC[3]O)(CCHH)	C(CCO)(NCC)(H)2	C(C[3]C[3]O[3]H)(NCC)(O)	N(CC[6a]2H)(CC[3]O)(CCHH)	C(CCO)(NCC)(H)2	C(C[3]C[3]O[3]H)(NCC)(O)	124.0265	0.100	2	124.0265	0.010	2	124.0265	0.010	2	120.2505	6.601	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:	C-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(CCHH)	C(CCH)(NCC)(H)2	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	N(CC[6a]HH)(CC[5]O)(CCHH)	C(CCH)(NCC)(H)2	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	118.0595	0.078	2	118.0595	0.006	2	118.0595	0.006	2	120.2505	6.601	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]HH)(CC[3]O)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	N(CC[6a]HH)(CC[3]O)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	117.7640	0.132	3	117.7640	0.018	3	118.9997	1.718	7	120.2505	6.601	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]HH)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	N(CC[6a]HH)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	119.9265	0.867	4	119.9265	0.752	4	118.9997	1.718	7	120.2505	6.601	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	N(CC[6a]HH)(CC[5]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	123.7365	0.433	2	123.7365	0.188	2	122.1123	8.008	3	120.2505	6.601	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[6a]HH)(CC[5]O)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[5]C[5]N[5]C)(NCC)(O)	N(CC[6a]HH)(CC[5]O)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[5]C[5]N[5]C)(NCC)(O)	118.8640	0.000	1	118.8640	0.000	1	122.1123	8.008	3	120.2505	6.601	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:2:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:O-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HO)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(OH)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HO)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(OH)(H)	C(C[6a]C[6a]2)(NCC)(O)	121.3510	0.000	1	121.3510	0.000	1	122.0123	1.405	3	122.2575	1.177	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:2:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:O-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OC)(H)	C(C[6a]C[6a]2)(NCC)(O)	123.3810	0.000	1	123.3810	0.000	1	122.0123	1.405	3	122.2575	1.177	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:2:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:O-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OH)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OH)(H)	C(C[6a]C[6a]2)(NCC)(O)	121.3050	0.000	1	121.3050	0.000	1	122.0123	1.405	3	122.2575	1.177	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:2:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:S-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HS)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(SC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HS)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(SC)(H)	C(C[6a]C[6a]2)(NCC)(O)	122.9930	0.000	1	122.9930	0.000	1	122.9930	0.000	1	122.2575	1.177	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:3:1:	3:3:1:	C-4:C-3:C-4:	C-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(CC[6a]N)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(CC[6a]N)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	121.4520	0.000	1	121.4520	0.000	1	121.4520	0.000	1	120.6856	2.649	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:3:1:	3:3:1:	C-4:C-3:C-4:	C[5a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]CH)(CC[6a]O)(CCCH)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[5a]CH)(CC[6a]O)(CCCH)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	121.7690	0.556	2	121.7690	0.309	2	121.7690	0.309	2	120.6856	2.649	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:3:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	119.2340	0.573	2	119.2340	0.328	2	119.0417	0.275	3	120.6856	2.649	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:3:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	118.6570	0.000	1	118.6570	0.000	1	119.0417	0.275	3	120.6856	2.649	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:3:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:N[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]N[6]H)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(N[6]C[6]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]N[6]H)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(N[6]C[6]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	122.6840	0.000	1	122.6840	0.000	1	122.6840	0.000	1	120.6856	2.649	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:3:1:	4:3:1:	C-4:C-3:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]2H)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)2(NCC)(H)	C(C[3]C[3]O[3]H)(NCC)(O)	N(CC[6a]2H)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)2(NCC)(H)	C(C[3]C[3]O[3]H)(NCC)(O)	118.2105	0.264	2	118.2105	0.070	2	118.2105	0.070	2	118.2105	0.070	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:3:3:3:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C[5a]-3:N-3:O-1:	N(CC[6a]3)(CC[5a]O)(CCHH)	C(C[6a]C[6a]2)3(NCC)	C(C[5a]C[5a]2)(NCC)(O)	N(CC[6a]3)(CC[5a]O)(CCHH)	C(C[6a]C[6a]2)3(NCC)	C(C[5a]C[5a]2)(NCC)(O)	117.5900	0.000	1	117.5900	0.000	1	117.5900	0.000	1	117.5900	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:1:1:	3:3:1:	C[3,6]-4:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[3,6]C[5a,6]C[3,6]H[3])(CC[6a]O)(CCHH)	C(NC[3,6]C)(CHOO)(H)2	C(C[6a]C[6a]2)(NC[3,6]C)(O)	N(C[3,6]C[5a,6]C[3,6]H[3])(CC[6a]O)(CCHH)	C(NC[3,6]C)(CHOO)(H)2	C(C[6a]C[6a]2)(NC[3,6]C)(O)	116.2180	0.000	1	116.2180	0.000	1	116.2180	0.000	1	117.1453	1.855	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:1:1:	3:3:1:	C[5]-4:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	C(NC[5]C)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[5]C)(O)	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	C(NC[5]C)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[5]C)(O)	118.7090	0.000	1	118.7090	0.000	1	118.7090	0.000	1	117.1453	1.855	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:1:1:	3:3:1:	C[6,6]-4:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6,6]C[3x6]2H)(CC[6a]O)(CCHH)	C(NC[6,6]C)(CHHO)(H)2	C(C[6a]C[6a]2)(NC[6,6]C)(O)	N(C[6,6]C[3x6]2H)(CC[6a]O)(CCHH)	C(NC[6,6]C)(CHHO)(H)2	C(C[6a]C[6a]2)(NC[6,6]C)(O)	116.5090	0.000	1	116.5090	0.000	1	116.5090	0.000	1	117.1453	1.855	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:3:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:C-4:N-3:H-1:	C[5a]-3:N-3:O-1:	N(CC[6a]CH)(CC[5a]O)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[5a]C[5a]N[5a])(NCC)(O)	N(CC[6a]CH)(CC[5a]O)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[5a]C[5a]N[5a])(NCC)(O)	126.0740	0.059	2	126.0740	0.004	2	126.0740	0.004	2	121.3936	13.368	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:3:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	119.5460	0.000	1	119.5460	0.000	1	119.5214	4.717	5	121.3936	13.368	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:3:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	119.5765	0.368	2	119.5765	0.136	2	119.5214	4.717	5	121.3936	13.368	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:3:1:	3:3:1:	C-4:C-3:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]N[6a])(NCC)(O)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]N[6a])(NCC)(O)	119.4540	4.326	2	119.4540	18.715	2	119.5214	4.717	5	121.3936	13.368	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:3:1:	4:3:1:	C-4:C-3:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6a]CH)(CC[6]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6]C[6]2H)(NCC)(O)	N(CC[6a]CH)(CC[6]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6]C[6]2H)(NCC)(O)	119.4580	0.000	1	119.4580	0.000	1	119.4580	0.000	1	119.4580	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:1:	3:3:2:	Si[5]-4:C-3:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:N-2:	N(Si[5]C[5]2N)(CC[6a]N)(CCCH)	C(NSi[5]C)(CH3)2(H)	C(C[6a]C[6a]2)(NSi[5]C)(NC)	N(Si[5]C[5]2N)(CC[6a]N)(CCCH)	C(NSi[5]C)(CH3)2(H)	C(C[6a]C[6a]2)(NSi[5]C)(NC)	121.3137	1.422	4	121.3137	2.023	4	121.3137	2.023	4	121.3137	2.023	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Ge-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(GeC[6a]FN)(CC[6a]N)(CC3)	C(NGeC)(CH3)3	C(C[6a]C[6a]2)(NGeC)(NC)	N(GeC[6a]FN)(CC[6a]N)(CC3)	C(NGeC)(CH3)3	C(C[6a]C[6a]2)(NGeC)(NC)	130.6590	0.692	2	130.6590	0.478	2	130.6590	0.478	2	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(SiC[5]Cl2)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	C(C[6a]C[6a]2)(NSiC)(NC)	N(SiC[5]Cl2)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	C(C[6a]C[6a]2)(NSiC)(NC)	115.8130	0.000	1	115.8130	0.000	1	124.5523	35.955	6	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(SiC[6a]FN)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	C(C[6a]C[6a]2)(NSiC)(NC)	N(SiC[6a]FN)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	C(C[6a]C[6a]2)(NSiC)(NC)	127.8120	2.126	2	127.8120	4.518	2	124.5523	35.955	6	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(SiC[6a]SiF)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	C(C[6a]C[6a]2)(NSiC)(NC)	N(SiC[6a]SiF)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	C(C[6a]C[6a]2)(NSiC)(NC)	130.1650	0.000	1	130.1650	0.000	1	124.5523	35.955	6	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(SiC[6a]SiN)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	C(C[6a]C[6a]2)(NSiC)(NC)	N(SiC[6a]SiN)(CC[6a]N)(CC3)	C(NSiC)(CH3)3	C(C[6a]C[6a]2)(NSiC)(NC)	122.8560	6.354	2	122.8560	40.374	2	124.5523	35.955	6	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si[4,5]-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(Si[4,5]C[5,6a]Si[4,5]C[4])(CC[6a]N)(CC3)	C(NSi[4,5]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4,5]C)(NC)	N(Si[4,5]C[5,6a]Si[4,5]C[4])(CC[6a]N)(CC3)	C(NSi[4,5]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4,5]C)(NC)	127.5600	0.000	1	127.5600	0.000	1	122.1280	59.013	2	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si[4,5]-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(Si[4,5]Si[4,4,5]C[5,6a]C[4])(CC[6a]N)(CC3)	C(NSi[4,5]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4,5]C)(NC)	N(Si[4,5]Si[4,4,5]C[5,6a]C[4])(CC[6a]N)(CC3)	C(NSi[4,5]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4,5]C)(NC)	116.6960	0.000	1	116.6960	0.000	1	122.1280	59.013	2	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si[4]-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(Si[4]C[4]C[5]O[4])(CC[6a]N)(CC3)	C(NSi[4]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4]C)(NC)	N(Si[4]C[4]C[5]O[4])(CC[6a]N)(CC3)	C(NSi[4]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4]C)(NC)	129.2410	0.000	1	129.2410	0.000	1	124.9417	30.951	4	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si[4]-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(Si[4]O[4]2C)(CC[6a]N)(CC3)	C(NSi[4]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4]C)(NC)	N(Si[4]O[4]2C)(CC[6a]N)(CC3)	C(NSi[4]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4]C)(NC)	125.2030	0.000	1	125.2030	0.000	1	124.9417	30.951	4	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si[4]-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(Si[4]Si[4,4]C[4]Cl)(CC[6a]N)(CC3)	C(NSi[4]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4]C)(NC)	N(Si[4]Si[4,4]C[4]Cl)(CC[6a]N)(CC3)	C(NSi[4]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4]C)(NC)	128.3140	0.000	1	128.3140	0.000	1	124.9417	30.951	4	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si[4]-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(Si[4]Si[4,6,6]C[6a]O[4])(CC[6a]N)(CC3)	C(NSi[4]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4]C)(NC)	N(Si[4]Si[4,6,6]C[6a]O[4])(CC[6a]N)(CC3)	C(NSi[4]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4]C)(NC)	117.0090	0.000	1	117.0090	0.000	1	124.9417	30.951	4	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si[6]-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(Si[6]Si[3,6]C[6a]O[6])(CC[6a]N)(CC3)	C(NSi[6]C)(CH3)3	C(C[6a]C[6a]2)(NSi[6]C)(NC)	N(Si[6]Si[3,6]C[6a]O[6])(CC[6a]N)(CC3)	C(NSi[6]C)(CH3)3	C(C[6a]C[6a]2)(NSi[6]C)(NC)	116.6380	0.000	1	116.6380	0.000	1	116.6380	0.000	1	124.6195	34.402	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	B-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:	N(BC[6a]3)(CC[6a]H)(CCHH)	C(CCHH)(NBC)(H)2	C(C[6a]C[6a]2)(NBC)(H)	N(BC[6a]3)(CC[6a]H)(CCHH)	C(CCHH)(NBC)(H)2	C(C[6a]C[6a]2)(NBC)(H)	121.2060	0.000	1	121.2060	0.000	1	121.2060	0.000	1	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6a]HH)(CC[6]O)(CCHH)	C(CCHH)(NCC)(H)2	C(C[6]C[6,6a]C[6])(NCC)(O)	N(CC[6a]HH)(CC[6]O)(CCHH)	C(CCHH)(NCC)(H)2	C(C[6]C[6,6a]C[6])(NCC)(O)	124.3930	0.000	1	124.3930	0.000	1	124.3930	0.000	1	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]HH)(CC[6a]H)(CCHH)	C(CHHO)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)	N(CC[6a]HH)(CC[6a]H)(CCHH)	C(CHHO)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)	116.7610	0.000	1	116.7610	0.000	1	116.7610	0.000	1	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(CC[6a]HO)(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(O)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(CC[6a]HO)(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(O)	119.2205	5.153	2	119.2205	26.550	2	121.1516	13.456	7	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(CCHH)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	121.0995	4.119	2	121.0995	16.965	2	121.1516	13.456	7	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(CHHN)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(CHHN)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	124.4375	1.173	2	124.4375	1.376	2	121.1516	13.456	7	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HO)(CC[6a]O)(CCHH)	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HO)(CC[6a]O)(CCHH)	C(CH3)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	118.5460	0.000	1	118.5460	0.000	1	121.1516	13.456	7	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	N-3:N-3:Se-1:	N(CCHH)(CSeN)(CH3)	C(CH3)(NCC)(H)2	C(NC[6]H)(NCC)(Se)	N(CCHH)(CSeN)(CH3)	C(CH3)(NCC)(H)2	C(NC[6]H)(NCC)(Se)	122.5510	0.000	1	122.5510	0.000	1	122.5510	0.000	1	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	N[5a]-3:N-3:S-1:	N(CC[5]HH)(CN[5a]S)(CCHH)	C(CC[6a]HH)(NCC)(H)2	C(N[5a]C[5a,6a]N[5a])(NCC)(S)	N(CC[5]HH)(CN[5a]S)(CCHH)	C(CC[6a]HH)(NCC)(H)2	C(N[5a]C[5a,6a]N[5a])(NCC)(S)	125.3060	0.000	1	125.3060	0.000	1	125.3060	0.000	1	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[5]-4:N-3:H-1:H-1:	N[5a]-3:N-3:S-1:	N(CC[5]HH)(CN[5a]S)(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(N[5a]C[5a,6a]N[5a])(NCC)(S)	N(CC[5]HH)(CN[5a]S)(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(N[5a]C[5a,6a]N[5a])(NCC)(S)	119.9700	0.000	1	119.9700	0.000	1	119.9700	0.000	1	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(CCHH)	C(C[6]C[6]2H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6]HH)(CC[6a]O)(CCHH)	C(C[6]C[6]2H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	120.5220	0.000	1	120.5220	0.000	1	119.6435	1.544	2	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]HH)(CC[6a]O)(CH3)	C(C[6]C[6]2H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6]HH)(CC[6a]O)(CH3)	C(C[6]C[6]2H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	118.7650	0.000	1	118.7650	0.000	1	119.6435	1.544	2	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	C[3]-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[3]C[3]2H)(CC[6a]O)(CCHH)	C(CC[6a]HH)(NC[3]C)(H)2	C(C[6a]C[6a]2)(NC[3]C)(O)	N(C[3]C[3]2H)(CC[6a]O)(CCHH)	C(CC[6a]HH)(NC[3]C)(H)2	C(C[6a]C[6a]2)(NC[3]C)(O)	117.6520	0.000	2	117.6520	0.000	2	117.6520	0.000	2	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	S-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[4]-3:N-3:H-1:	N(SC[6a]OO)(CC[4]H)(CCHH)	C(CCHH)(NCS)(H)2	C(C[4]C[4]2)(NCS)(H)	N(SC[6a]OO)(CC[4]H)(CCHH)	C(CCHH)(NCS)(H)2	C(C[4]C[4]2)(NCS)(H)	119.7470	0.294	2	119.7470	0.087	2	119.7470	0.087	2	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:	S-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[5]-3:N-3:H-1:	N(SC[6a]OO)(CC[5]H)(CCHH)	C(CCHH)(NCS)(H)2	C(C[5]C[5]2)(NCS)(H)	N(SC[6a]OO)(CC[5]H)(CCHH)	C(CCHH)(NCS)(H)2	C(C[5]C[5]2)(NCS)(H)	120.0670	0.000	1	120.0670	0.000	1	120.0670	0.000	1	120.6200	8.489	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:3:	S-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6]-3:C-3:N-3:	N(SC[6a]OO)(CC[6]C)(CCHH)	C(CCHH)(NCS)(H)2	C(C[6]N[6]O[6])(CCH)(NCS)	N(SC[6a]OO)(CC[6]C)(CCHH)	C(CCHH)(NCS)(H)2	C(C[6]N[6]O[6])(CCH)(NCS)	119.0840	0.000	1	119.0840	0.000	1	119.0840	0.000	1	118.8320	0.127	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:3:	S-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CC[6a]CH)(NCS)(H)2	C(C[6a]C[6a]2)(CCH)(NCS)	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CC[6a]CH)(NCS)(H)2	C(C[6a]C[6a]2)(CCH)(NCS)	118.5800	0.000	1	118.5800	0.000	1	118.5800	0.000	1	118.8320	0.127	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	4:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]HH)(CC[3]O)(CCHH)	C(CCHH)(NCC)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	N(CC[6a]HH)(CC[3]O)(CCHH)	C(CCHH)(NCC)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	125.3390	0.000	1	125.3390	0.000	1	122.5113	3.609	4	122.9813	3.783	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	4:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]HH)(CC[3]O)(CCHH)	C(CHHN)(NCC)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	N(CC[6a]HH)(CC[3]O)(CCHH)	C(CHHN)(NCC)(H)2	C(C[3]C[6a]C[3]2)(NCC)(O)	121.5687	0.287	3	121.5687	0.083	3	122.5113	3.609	4	122.9813	3.783	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	4:3:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[6a]CH)(CC[6]O)(CCHH)	C(CCHN)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(O)	N(CC[6a]CH)(CC[6]O)(CCHH)	C(CCHN)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(O)	122.1770	0.000	1	122.1770	0.000	1	122.1770	0.000	1	122.9813	3.783	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	4:3:1:	C-4:C-3:C-4:	C[5]-4:N-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(CC[5]HH)(CC[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(NCC)(H)2	C(C[6]C[5,6]C[6]H)(NCC)(O)	N(CC[5]HH)(CC[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(NCC)(H)2	C(C[6]C[5,6]C[6]H)(NCC)(O)	126.1590	0.000	1	126.1590	0.000	1	126.1590	0.000	1	122.9813	3.783	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:1:1:	4:3:1:	S-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[3]-4:N-3:O-1:	N(SC[6a]OO)(CC[3]O)(CCHH)	C(CCHH)(NCS)(H)2	C(C[3]C[6a]C[3]2)(NCS)(O)	N(SC[6a]OO)(CC[3]O)(CCHH)	C(CCHH)(NCS)(H)2	C(C[3]C[6a]C[3]2)(NCS)(O)	122.4880	0.000	1	122.4880	0.000	1	122.4880	0.000	1	122.9813	3.783	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:2:1:	3:3:1:	C-4:C-3:C-4:	C-4:N-3:C-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(CCHH)(NCC)(CN)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(CCHH)(NCC)(CN)(H)	C(C[6a]C[6a]2)(NCC)(O)	122.4740	0.426	2	122.4740	0.181	2	122.4740	0.181	2	122.4740	0.181	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:3:1:	3:3:1:	C-4:C-3:C-4:	C[6]-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6]CH)(CC[6a]O)(CCHH)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6]CH)(CC[6a]O)(CCHH)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	117.3127	0.385	3	117.3127	0.148	3	117.3127	0.148	3	118.2678	3.747	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:3:3:1:	3:3:1:	S-4:C-3:C-4:	C-4:C-3:N-3:H-1:	C[5]-3:N-3:H-1:	N(SC[6a]OO)(CC[5]H)(CCCH)	C(CH3)(CCH)(NCS)(H)	C(C[5]C[5]2)(NCS)(H)	N(SC[6a]OO)(CC[5]H)(CCCH)	C(CH3)(CCH)(NCS)(H)	C(C[5]C[5]2)(NCS)(H)	121.1330	0.000	1	121.1330	0.000	1	121.1330	0.000	1	118.2678	3.747	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:4:3:1:	3:3:1:	C-4:C-3:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]CH)(CC[6a]O)(CCCH)	C(CCHH)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[5a]CH)(CC[6a]O)(CCCH)	C(CCHH)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	119.5770	0.352	2	119.5770	0.124	2	119.5770	0.124	2	120.6883	3.767	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:4:3:1:	3:3:1:	C-4:C-3:C-4:	C-4:C-4:N-3:H-1:	N-3:N-3:Se-1:	N(CCCH)(CSeN)(CH3)	C(CH3)2(NCC)(H)	C(NC[6]H)(NCC)(Se)	N(CCCH)(CSeN)(CH3)	C(CH3)2(NCC)(H)	C(NC[6]H)(NCC)(Se)	122.9110	0.000	1	122.9110	0.000	1	122.9110	0.000	1	120.6883	3.767	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:4:3:1:	4:3:1:	C-4:C-3:C-4:	C-4:C-4:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]HH)(CC[3]O)(CCCH)	C(CCCH)(CHHN)(NCC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	N(CC[6a]HH)(CC[3]O)(CCCH)	C(CCCH)(CHHN)(NCC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	119.8040	0.000	1	119.8040	0.000	1	119.6920	0.010	3	119.6920	0.010	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:3:4:	4:4:3:1:	4:3:1:	C-4:C-3:C-4:	C-4:C-4:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[6a]HH)(CC[3]O)(CCCH)	C(CCHH)(CHHO)(NCC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	N(CC[6a]HH)(CC[3]O)(CCCH)	C(CCHH)(CHHO)(NCC)(H)	C(C[3]C[6a]C[3]2)(NCC)(O)	119.6360	0.042	2	119.6360	0.002	2	119.6920	0.010	3	119.6920	0.010	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:2:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:S-2:N-3:	N(CH3)2(CNS)	C(NCC)(H)3	C(NC[6a])(SC[6a])(NCC)	N(CH3)2(CNS)	C(NCC)(H)3	C(NC[6a])(SC[6a])(NCC)	121.4650	5.541	2	121.4650	30.701	2	121.4650	30.701	2	121.4650	30.701	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NC[5a])(NCC)(H)	N(CH3)2(CHN)	C(NCC)(H)3	C(NC[5a])(NCC)(H)	121.2386	0.809	20	121.2386	0.655	20	121.3656	0.523	50	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NC[6])(NCC)(H)	N(CH3)2(CHN)	C(NCC)(H)3	C(NC[6])(NCC)(H)	121.4271	0.381	10	121.4271	0.145	10	121.3656	0.523	50	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NC[6a])(NCC)(H)	N(CH3)2(CHN)	C(NCC)(H)3	C(NC[6a])(NCC)(H)	121.4619	0.773	20	121.4619	0.597	20	121.3656	0.523	50	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:O-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NC[6])(NCC)(O)	N(CH3)2(CNO)	C(NCC)(H)3	C(NC[6])(NCC)(O)	120.9457	2.569	6	120.9457	6.598	6	120.9457	6.598	6	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:N-3:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(OB[3x6])(NCC)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(OB[3x6])(NCC)(H)	121.0235	0.602	2	121.0235	0.362	2	121.0361	0.236	8	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:N-3:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(OIn[5,6])(NCC)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(OIn[5,6])(NCC)(H)	120.6410	0.714	2	120.6410	0.510	2	121.0361	0.236	8	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:N-3:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(OIn[5])(NCC)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(OIn[5])(NCC)(H)	121.2400	0.316	4	121.2400	0.100	4	121.0361	0.236	8	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:N-3:O-1:	N(CC[6a]CC)(CH3)(COO)	C(NCC)(H)3	C(OC[6a])(NCC)(O)	N(CC[6a]CC)(CH3)(COO)	C(NCC)(H)3	C(OC[6a])(NCC)(O)	119.6105	0.258	2	119.6105	0.067	2	121.2348	9.659	30	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:N-3:O-1:	N(CH3)2(COO)	C(NCC)(H)3	C(OC[5])(NCC)(O)	N(CH3)2(COO)	C(NCC)(H)3	C(OC[5])(NCC)(O)	121.3040	4.509	2	121.3040	20.327	2	121.2348	9.659	30	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:N-3:O-1:	N(CH3)2(COO)	C(NCC)(H)3	C(OC[6])(NCC)(O)	N(CH3)2(COO)	C(NCC)(H)3	C(OC[6])(NCC)(O)	121.4895	2.494	4	121.4895	6.219	4	121.2348	9.659	30	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:N-3:O-1:	N(CH3)2(COO)	C(NCC)(H)3	C(OC[6a])(NCC)(O)	N(CH3)2(COO)	C(NCC)(H)3	C(OC[6a])(NCC)(O)	121.3197	3.285	20	121.3197	10.790	20	121.2348	9.659	30	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:N-3:O-1:	N(CH3)2(COO)	C(NCC)(H)3	C(ON[6])(NCC)(O)	N(CH3)2(COO)	C(NCC)(H)3	C(ON[6])(NCC)(O)	121.4315	5.503	2	121.4315	30.288	2	121.2348	9.659	30	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:N-3:S-1:	N(CH3)2(COS)	C(NCC)(H)3	C(OC[6a])(NCC)(S)	N(CH3)2(COS)	C(NCC)(H)3	C(OC[6a])(NCC)(S)	121.6731	1.326	46	121.6731	1.757	46	121.6731	1.757	46	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	S-2:N-3:O-1:	N(CC[6a]HH)(CH3)(COS)	C(NCC)(H)3	C(SC[4])(NCC)(O)	N(CC[6a]HH)(CH3)(COS)	C(NCC)(H)3	C(SC[4])(NCC)(O)	123.4330	0.000	1	123.4330	0.000	1	121.7820	7.448	11	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	S-2:N-3:O-1:	N(CH3)2(COS)	C(NCC)(H)3	C(SC[6a])(NCC)(O)	N(CH3)2(COS)	C(NCC)(H)3	C(SC[6a])(NCC)(O)	121.6169	2.818	10	121.6169	7.943	10	121.7820	7.448	11	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	S-2:N-3:S-1:	N(CH3)2(CSS)	C(NCC)(H)3	C(SC[6])(NCC)(S)	N(CH3)2(CSS)	C(NCC)(H)3	C(SC[6])(NCC)(S)	121.9630	3.256	2	121.9630	10.598	2	121.9630	10.598	2	121.4365	3.376	153	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5])(NCC)(NCu)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5])(NCC)(NCu)	121.1815	0.450	2	121.1815	0.203	2	120.0222	2.797	4	120.4017	7.323	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a])(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a])(NCC)(NC)	118.8630	1.677	2	118.8630	2.813	2	120.0222	2.797	4	120.4017	7.323	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NC[6a])(NCC)(STi)	N(CH3)2(CNS)	C(NCC)(H)3	C(NC[6a])(NCC)(STi)	122.0335	4.484	2	122.0335	20.104	2	122.0335	20.104	2	120.4017	7.323	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:N-3:S-2:	N(CH3)2(COS)	C(NCC)(H)3	C(OC[6a])(NCC)(SPd)	N(CH3)2(COS)	C(NCC)(H)3	C(OC[6a])(NCC)(SPd)	122.0312	0.395	4	122.0312	0.156	4	122.0312	0.156	4	120.4017	7.323	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	S-2:N-3:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(SC[6a])(NCC)(NMo)	N(CH3)2(CNS)	C(NCC)(H)3	C(SC[6a])(NCC)(NMo)	116.2700	0.962	2	116.2700	0.925	2	116.2700	0.925	2	120.4017	7.323	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5])(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5])(NCC)2	121.0215	1.515	10	121.0215	2.295	10	121.0396	3.273	102	120.9747	3.660	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5])(NNiH)(NCC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5])(NNiH)(NCC)	121.0785	0.176	2	121.0785	0.031	2	121.0396	3.273	102	120.9747	3.660	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a])(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a])(NCC)2	120.7977	1.779	74	120.7977	3.165	74	121.0396	3.273	102	120.9747	3.660	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NP[6])(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NP[6])(NCC)2	122.1647	1.902	16	122.1647	3.617	16	121.0396	3.273	102	120.9747	3.660	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	S-2:N-3:N-3:	N(CH3)2(CNS)	C(NCC)(H)3	C(SC[5a])(NCC)2	N(CH3)2(CNS)	C(NCC)(H)3	C(SC[5a])(NCC)2	122.3825	1.054	4	122.3825	1.110	4	122.3825	1.110	4	120.9747	3.660	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:3:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:C-3:N-3:	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	C(NC[6a])(CCO)(NCS)	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	C(NC[6a])(CCO)(NCS)	118.3070	0.000	1	118.3070	0.000	1	118.3070	0.000	1	120.9747	3.660	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:3:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	O-2:C-3:N-3:	N(SCOO)(CH3)(CCO)	C(NCS)(H)3	C(OC[6a])(CCC)(NCS)	N(SCOO)(CH3)(CCO)	C(NCS)(H)3	C(OC[6a])(CCC)(NCS)	116.1840	0.091	2	116.1840	0.008	2	116.1840	0.008	2	120.9747	3.660	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:4:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:C-4:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(NC[5a])(CH3)(NCC)	N(CH3)2(CCN)	C(NCC)(H)3	C(NC[5a])(CH3)(NCC)	121.5310	2.379	2	121.5310	5.658	2	121.5310	5.658	2	121.5310	5.658	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:O-1:	N(CCCH)(CH3)(CHO)	C(NCC)(H)3	C(NCC)(H)(O)	N(CCCH)(CH3)(CHO)	C(NCC)(H)3	C(NCC)(H)(O)	120.0235	0.720	6	120.0235	0.519	6	121.1416	10.507	4072	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:O-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(H)(O)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(H)(O)	121.1438	3.244	4064	121.1438	10.524	4064	121.1416	10.507	4072	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:O-1:	N(CN[5a]HH)(CH3)(CHO)	C(NCC)(H)3	C(NCC)(H)(O)	N(CN[5a]HH)(CH3)(CHO)	C(NCC)(H)3	C(NCC)(H)(O)	119.9895	0.364	2	119.9895	0.133	2	121.1416	10.507	4072	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:S-1:	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(H)(S)	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(H)(S)	121.9785	1.709	2	121.9785	2.921	2	121.9785	2.921	2	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(CH3)(COO)	C(NCC)(H)3	C(NCC)(O)2	N(CCHH)(CH3)(COO)	C(NCC)(H)3	C(NCC)(O)2	119.7142	0.407	4	119.7142	0.165	4	120.3276	0.797	7	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(CH3)2(COO)	C(NCC)(H)3	C(NCC)(O)2	N(CH3)2(COO)	C(NCC)(H)3	C(NCC)(O)2	121.1453	0.622	3	121.1453	0.387	3	120.3276	0.797	7	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-1:S-1:	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(S)2	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(S)2	121.0690	0.000	1	121.0690	0.000	1	121.7614	0.799	5	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-1:S-1:	N(CC[6a]HH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(S)2	N(CC[6a]HH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(S)2	121.9345	0.931	4	121.9345	0.866	4	121.7614	0.799	5	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:O-1:	N(C[6]C[6,6]C[6]H)(CH3)(CHO)	C(NC[6]C)(H)3	C(NC[6]C)(H)(O)	N(C[6]C[6,6]C[6]H)(CH3)(CHO)	C(NC[6]C)(H)3	C(NC[6]C)(H)(O)	118.5430	2.232	2	118.5430	4.980	2	118.5430	4.980	2	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	P[5]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(P[5]N[5,5]N[5]N)(CH3)(CHH)	C(NP[5]C)(H)3	C(NP[5]C)(H)2	N(P[5]N[5,5]N[5]N)(CH3)(CHH)	C(NP[5]C)(H)3	C(NP[5]C)(H)2	116.0480	0.000	1	116.0480	0.000	1	116.0480	0.000	1	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	P[6]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(P[6]N[6]2N)(CH3)(CHH)	C(NP[6]C)(H)3	C(NP[6]C)(H)2	N(P[6]N[6]2N)(CH3)(CHH)	C(NP[6]C)(H)3	C(NP[6]C)(H)2	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	121.1372	10.487	4090	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-2:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(NCC)(CC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(NCC)(CC)(O)	121.5169	2.396	16	121.5169	5.741	16	121.5169	5.741	16	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-2:S-1:	N(CH3)2(CCS)	C(NCC)(H)3	C(NCC)(CMo)(S)	N(CH3)2(CCS)	C(NCC)(H)3	C(NCC)(CMo)(S)	122.0385	0.344	2	122.0385	0.119	2	122.0385	0.119	2	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(NC)(H)	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(NC)(H)	121.2878	0.498	8	121.2878	0.248	8	121.1031	0.708	16	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(NN)(H)	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(NN)(H)	120.6312	1.091	4	120.6312	1.191	4	121.1031	0.708	16	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(NS)(H)	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(NS)(H)	121.2057	1.171	4	121.2057	1.371	4	121.1031	0.708	16	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:O-1:	N(CCHH)(CH3)(CNO)	C(NCC)(H)3	C(NCC)(NN)(O)	N(CCHH)(CH3)(CNO)	C(NCC)(H)3	C(NCC)(NN)(O)	118.3290	0.000	1	118.3290	0.000	1	120.3123	11.366	3	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:O-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NC)(O)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NC)(O)	121.3040	4.103	2	121.3040	16.832	2	120.3123	11.366	3	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OAl)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OAl)(H)	121.3529	0.853	12	121.3529	0.727	12	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OB)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OB)(H)	121.7020	0.969	2	121.7020	0.938	2	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OC)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OC)(H)	121.0940	0.621	2	121.0940	0.385	2	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OCa)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OCa)(H)	121.4835	0.896	2	121.4835	0.803	2	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OCd)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OCd)(H)	120.8742	2.718	32	120.8742	7.386	32	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OCo)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OCo)(H)	121.3274	0.636	32	121.3274	0.404	32	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OCr)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OCr)(H)	121.6253	1.419	10	121.6253	2.012	10	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OCu)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OCu)(H)	121.3221	2.013	96	121.3221	4.051	96	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OEu)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OEu)(H)	121.7418	1.003	6	121.7418	1.006	6	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OFe)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OFe)(H)	121.2560	1.078	38	121.2560	1.162	38	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OH)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OH)(H)	121.4843	0.983	4	121.4843	0.966	4	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OIn)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OIn)(H)	121.8580	0.027	2	121.8580	0.001	2	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OLi)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OLi)(H)	121.3394	5.271	18	121.3394	27.787	18	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OMg)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OMg)(H)	121.3325	0.785	46	121.3325	0.616	46	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OMn)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OMn)(H)	121.5108	2.098	66	121.5108	4.400	66	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OMo)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OMo)(H)	121.2051	0.743	14	121.2051	0.552	14	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(ONi)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(ONi)(H)	121.2692	1.257	133	121.2692	1.580	133	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OPd)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OPd)(H)	121.2592	0.609	6	121.2592	0.371	6	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OPt)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OPt)(H)	121.6965	0.902	4	121.6965	0.814	4	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(ORe)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(ORe)(H)	121.8967	1.847	4	121.8967	3.413	4	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(ORh)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(ORh)(H)	121.1720	0.909	2	121.1720	0.827	2	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(ORu)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(ORu)(H)	121.4081	1.471	22	121.4081	2.164	22	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OSn)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OSn)(H)	121.3535	0.844	4	121.3535	0.713	4	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OW)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OW)(H)	121.4270	0.300	2	121.4270	0.090	2	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OZn)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OZn)(H)	121.4458	3.123	58	121.4458	9.754	58	121.3362	3.802	617	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CCCH)(CH3)(COO)	C(NCC)(H)3	C(NCC)(OC)(O)	N(CCCH)(CH3)(COO)	C(NCC)(H)3	C(NCC)(OC)(O)	121.8584	0.731	5	121.8584	0.534	5	120.7956	4.248	18	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(CH3)(COO)	C(NCC)(H)3	C(NCC)(OC)(O)	N(CCHH)(CH3)(COO)	C(NCC)(H)3	C(NCC)(OC)(O)	120.0820	3.860	3	120.0820	14.900	3	120.7956	4.248	18	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(CH3)(COO)	C(NCC)(H)3	C(NCC)(OH)(O)	N(CCHH)(CH3)(COO)	C(NCC)(H)3	C(NCC)(OH)(O)	119.1328	0.397	4	119.1328	0.158	4	120.7956	4.248	18	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CH3)2(COO)	C(NCC)(H)3	C(NCC)(OC)(O)	N(CH3)2(COO)	C(NCC)(H)3	C(NCC)(OC)(O)	121.4027	2.547	4	121.4027	6.485	4	120.7956	4.248	18	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CH3)2(COO)	C(NCC)(H)3	C(NCC)(ORu)(O)	N(CH3)2(COO)	C(NCC)(H)3	C(NCC)(ORu)(O)	121.3205	0.309	2	121.3205	0.095	2	120.7956	4.248	18	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:S-1:	N(CH3)2(COS)	C(NCC)(H)3	C(NCC)(OC)(S)	N(CH3)2(COS)	C(NCC)(H)3	C(NCC)(OC)(S)	121.4688	0.426	6	121.4688	0.181	6	121.4688	0.181	6	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:H-1:	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(SCu)(H)	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(SCu)(H)	121.8260	0.676	4	121.8260	0.457	4	121.8416	0.463	10	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:H-1:	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(SH)(H)	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(SH)(H)	121.8395	1.061	2	121.8395	1.127	2	121.8416	0.463	10	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:H-1:	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(SMo)(H)	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(SMo)(H)	121.6185	0.619	2	121.6185	0.383	2	121.8416	0.463	10	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:H-1:	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(SRh)(H)	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(SRh)(H)	122.0980	1.028	2	122.0980	1.057	2	121.8416	0.463	10	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:O-1:	N(CH3)2(COS)	C(NCC)(H)3	C(NCC)(SC)(O)	N(CH3)2(COS)	C(NCC)(H)3	C(NCC)(SC)(O)	121.0940	3.456	4	121.0940	11.947	4	121.0940	11.947	4	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-1:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SC)(S)	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SC)(S)	122.1713	1.592	33	122.1713	2.534	33	122.1981	2.424	35	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-1:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SCr)(S)	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SCr)(S)	122.6405	0.965	2	122.6405	0.932	2	122.1981	2.424	35	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C[5]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:O-1:	N(C[5]C[5]2H)(CH3)(CNO)	C(NC[5]C)(H)3	C(NC[5]C)(NC)(O)	N(C[5]C[5]2H)(CH3)(CNO)	C(NC[5]C)(H)3	C(NC[5]C)(NC)(O)	122.3030	0.000	1	122.3030	0.000	1	122.3030	0.000	1	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C[5]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(C[5]C[5,6a]C[6a]C[5])(CH3)(COO)	C(NC[5]C)(H)3	C(NC[5]C)(OC)(O)	N(C[5]C[5,6a]C[6a]C[5])(CH3)(COO)	C(NC[5]C)(H)3	C(NC[5]C)(OC)(O)	122.2860	0.000	1	122.2860	0.000	1	119.5935	14.499	2	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C[5]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(CH3)(COO)	C(NC[5]C)(H)3	C(NC[5]C)(OC)(O)	N(C[5]C[5]2H)(CH3)(COO)	C(NC[5]C)(H)3	C(NC[5]C)(OC)(O)	116.9010	0.000	1	116.9010	0.000	1	119.5935	14.499	2	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C[6]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(C[6]C[6]2C)(CH3)(COO)	C(NC[6]C)(H)3	C(NC[6]C)(OC)(O)	N(C[6]C[6]2C)(CH3)(COO)	C(NC[6]C)(H)3	C(NC[6]C)(OC)(O)	114.7120	0.000	1	114.7120	0.000	1	118.3180	26.006	2	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C[6]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(C[6]C[6]2H)(CH3)(COO)	C(NC[6]C)(H)3	C(NC[6]C)(OC)(O)	N(C[6]C[6]2H)(CH3)(COO)	C(NC[6]C)(H)3	C(NC[6]C)(OC)(O)	121.9240	0.000	1	121.9240	0.000	1	118.3180	26.006	2	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:O-1:	N(SC[6a]OO)(CH3)(CNO)	C(NCS)(H)3	C(NCS)(NS)(O)	N(SC[6a]OO)(CH3)(CNO)	C(NCS)(H)3	C(NCS)(NS)(O)	117.6970	0.000	1	117.6970	0.000	1	117.6970	0.000	1	121.3507	3.792	733	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:C-1:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(NCC)(C)(H)2	C(NCC)(STc)2	N(CCHH)2(CSS)	C(NCC)(C)(H)2	C(NCC)(STc)2	120.9930	0.694	2	120.9930	0.482	2	120.9930	0.482	2	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:D-1:D-1:D-1:	N-3:S-2:S-2:	N(CD3)2(CSS)	C(NCC)(D)3	C(NCC)(SPd)2	N(CD3)2(CSS)	C(NCC)(D)3	C(NCC)(SPd)2	121.7565	0.006	2	121.7565	0.000	2	121.7565	0.000	2	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-2:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(NCC)(CC)(OC)	N(CH3)2(CCO)	C(NCC)(H)3	C(NCC)(CC)(OC)	121.2982	1.661	4	121.2982	2.760	4	121.2982	2.760	4	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NFe)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NFe)(NC)	120.0530	1.349	2	120.0530	1.820	2	121.3197	1.405	6	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NNi)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NNi)(NC)	121.9530	0.362	4	121.9530	0.131	4	121.3197	1.405	6	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:N-2:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(OCo)(NC)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(OCo)(NC)	121.2070	1.374	6	121.2070	1.888	6	120.1230	3.290	10	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:N-2:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(OSi)(NN)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(OSi)(NN)	118.4970	0.921	4	118.4970	0.848	4	120.1230	3.290	10	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SCd)(NN)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SCd)(NN)	121.9613	1.370	4	121.9613	1.877	4	121.8518	3.115	60	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SCo)(NC)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SCo)(NC)	121.9480	1.583	18	121.9480	2.507	18	121.8518	3.115	60	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SCu)(NC)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SCu)(NC)	121.8550	1.044	10	121.8550	1.090	10	121.8518	3.115	60	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SCu)(NN)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SCu)(NN)	121.9606	2.286	8	121.9606	5.224	8	121.8518	3.115	60	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SCu)(NP)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SCu)(NP)	122.0215	2.457	2	122.0215	6.038	2	121.8518	3.115	60	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SNi)(NC)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SNi)(NC)	122.1578	1.851	6	122.1578	3.426	6	121.8518	3.115	60	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SPd)(NN)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SPd)(NN)	121.2180	3.424	2	121.2180	11.722	2	121.8518	3.115	60	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SPt)(NN)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SPt)(NN)	121.3340	2.662	4	121.3340	7.088	4	121.8518	3.115	60	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(STc)(NN)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(STc)(NN)	121.5145	4.468	2	121.5145	19.965	2	121.8518	3.115	60	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:N-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SZn)(NN)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(SZn)(NN)	121.5440	1.792	4	121.5440	3.211	4	121.8518	3.115	60	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CCCH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SCd)2	N(CCCH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SCd)2	120.6380	0.074	2	120.6380	0.005	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CCCH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SSn)2	N(CCCH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SSn)2	120.6080	0.000	1	120.6080	0.000	1	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CCCH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SZn)2	N(CCCH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SZn)2	120.0585	0.202	2	120.0585	0.041	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SCd)2	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SCd)2	121.0145	0.392	2	121.0145	0.154	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SMn)2	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SMn)2	121.7930	0.805	2	121.7930	0.648	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SSn)2	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SSn)2	121.3483	0.815	6	121.3483	0.664	6	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SZn)2	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SZn)2	121.2010	0.440	2	121.2010	0.193	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SCd)2	N(CC[6a]HH)(CH3)(CSS)	C(NCC)(H)3	C(NCC)(SCd)2	121.4090	0.308	2	121.4090	0.095	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SC)(SW)	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SC)(SW)	122.0900	0.822	2	122.0900	0.675	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SCo)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SCo)2	121.0300	0.492	8	121.0300	0.242	8	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SCr)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SCr)2	121.3400	1.120	2	121.3400	1.255	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SCu)(SC)	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SCu)(SC)	121.5235	0.111	2	121.5235	0.012	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SCu)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SCu)2	122.1087	0.995	17	122.1087	0.990	17	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SFe)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SFe)2	121.2610	0.710	2	121.2610	0.504	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SGe)(SRu)	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SGe)(SRu)	122.2655	0.612	2	122.2655	0.374	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SIr)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SIr)2	121.0171	1.557	7	121.0171	2.423	7	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SMo)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SMo)2	120.4770	0.000	1	120.4770	0.000	1	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SOs)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SOs)2	121.3555	0.702	2	121.3555	0.493	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SPd)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SPd)2	122.0260	0.025	2	122.0260	0.001	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SPt)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SPt)2	121.8985	0.046	2	121.8985	0.002	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SRe)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SRe)2	121.7025	0.163	2	121.7025	0.027	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SRu)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SRu)2	121.2339	0.678	20	121.2339	0.459	20	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SSn)2	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(SSn)2	121.6535	1.044	2	121.6535	1.091	2	121.4296	0.790	92	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	C[6]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(C[6]C[6]2H)(CH3)(CSS)	C(NC[6]C)(H)3	C(NC[6]C)(SPd)2	N(C[6]C[6]2H)(CH3)(CSS)	C(NC[6]C)(H)3	C(NC[6]C)(SPd)2	120.7260	0.000	2	120.7260	0.000	2	120.7260	0.000	2	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:2:	N-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-2:S-2:	N(NCuHH)(CH3)(CSS)	C(NCN)(H)3	C(NCN)(SCu)(SC)	N(NCuHH)(CH3)(CSS)	C(NCN)(H)3	C(NCN)(SCu)(SC)	124.2085	0.006	2	124.2085	0.000	2	124.2085	0.000	2	121.5130	1.926	180	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6]H)(NC[6])(NCC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6]H)(NC[6])(NCC)	120.7980	1.274	2	120.7980	1.624	2	120.7783	2.950	6	120.7783	2.950	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]C)(NC[6a])(NCC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]C)(NC[6a])(NCC)	120.7685	2.092	4	120.7685	4.375	4	120.7783	2.950	6	120.7783	2.950	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CH3)(CCH)	C(NCC)(H)3	C(CCC)(NCC)(H)	N(CCHH)(CH3)(CCH)	C(NCC)(H)3	C(CCC)(NCC)(H)	119.4220	0.000	1	119.4220	0.000	1	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CH3)(CCH)	C(NCC)(H)3	C(CCH)(NCC)(H)	N(CCHH)(CH3)(CCH)	C(NCC)(H)3	C(CCH)(NCC)(H)	122.4900	0.000	1	122.4900	0.000	1	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CFe2C)(CH3)(CCH)	C(NCC)(H)3	C(CCH)(NCC)(H)	N(CFe2C)(CH3)(CCH)	C(NCC)(H)3	C(CCH)(NCC)(H)	119.3930	0.000	1	119.3930	0.000	1	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CCC)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CCC)(NCC)(H)	122.1119	2.049	28	122.1119	4.196	28	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CCH)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CCH)(NCC)(H)	121.5607	0.726	42	121.5607	0.528	42	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CCN)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CCN)(NCC)(H)	121.7561	2.368	8	121.7561	5.609	8	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CCO)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CCO)(NCC)(H)	122.7410	2.756	2	122.7410	7.597	2	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CCS)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CCS)(NCC)(H)	122.7215	3.714	2	122.7215	13.797	2	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[5a]C)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[5a]C)(NCC)(H)	122.0918	2.081	6	122.0918	4.329	6	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[5a]H)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[5a]H)(NCC)(H)	121.1190	0.543	8	121.1190	0.295	8	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[5a]O)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[5a]O)(NCC)(H)	122.1977	2.494	12	122.1977	6.219	12	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[6]H)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[6]H)(NCC)(H)	121.2825	1.199	2	121.2825	1.437	2	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[6a]C)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[6a]C)(NCC)(H)	122.1584	2.424	20	122.1584	5.877	20	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[6a]C[6])(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[6a]C[6])(NCC)(H)	122.6085	3.375	2	122.6085	11.391	2	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[6a]H)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[6a]H)(NCC)(H)	120.6406	0.853	10	120.6406	0.727	10	121.7669	3.216	145	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CCC)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CCC)(NCC)(O)	123.2640	0.000	1	123.2640	0.000	1	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CCH)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CCH)(NCC)(O)	118.6633	0.628	4	118.6633	0.395	4	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]C)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]C)(NCC)(O)	120.8160	0.828	3	120.8160	0.686	3	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]O)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]O)(NCC)(O)	120.2195	2.027	2	120.2195	4.110	2	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CHH)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CHH)(NCC)(O)	130.4040	0.000	1	130.4040	0.000	1	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCH)(NCC)(O)	121.9958	3.113	6	121.9958	9.693	6	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCN)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCN)(NCC)(O)	122.0628	2.392	4	122.0628	5.721	4	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCO)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCO)(NCC)(O)	121.5940	3.316	2	121.5940	10.998	2	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5]C)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5]C)(NCC)(O)	121.3140	2.909	2	121.3140	8.462	2	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5a]C)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5a]C)(NCC)(O)	121.7310	6.227	2	121.7310	38.773	2	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5a]O)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5a]O)(NCC)(O)	121.6890	2.281	2	121.6890	5.204	2	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]C)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]C)(NCC)(O)	121.6115	2.662	2	121.6115	7.088	2	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]O)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]O)(NCC)(O)	121.5300	1.834	4	121.5300	3.364	4	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CNS)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CNS)(NCC)(O)	121.7293	3.056	4	121.7293	9.337	4	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(COS)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(COS)(NCC)(O)	122.1020	3.357	2	122.1020	11.272	2	121.5745	7.880	41	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:S-1:	N(CCHH)(CH3)(CCS)	C(NCC)(H)3	C(CNS)(NCC)(S)	N(CCHH)(CH3)(CCS)	C(NCC)(H)3	C(CNS)(NCC)(S)	120.3350	0.000	1	120.3350	0.000	1	121.1260	0.655	3	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:S-1:	N(CH3)2(CCS)	C(NCC)(H)3	C(CCH)(NCC)(S)	N(CH3)2(CCS)	C(NCC)(H)3	C(CCH)(NCC)(S)	121.5215	0.610	2	121.5215	0.372	2	121.1260	0.655	3	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NBH)(NCC)(H)	N(CH3)2(CHN)	C(NCC)(H)3	C(NBH)(NCC)(H)	121.5890	1.366	4	121.5890	1.866	4	122.1883	13.117	14	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)2(H)	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)2(H)	122.8119	4.614	8	122.8119	21.289	8	122.1883	13.117	14	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NC[6a]H)(NCC)(H)	N(CH3)2(CHN)	C(NCC)(H)3	C(NC[6a]H)(NCC)(H)	120.8925	2.826	2	120.8925	7.988	2	122.1883	13.117	14	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CH3)(CNO)	C(NCC)(H)3	C(NCC)2(O)	N(CCHH)(CH3)(CNO)	C(NCC)(H)3	C(NCC)2(O)	123.7920	0.024	2	123.7920	0.001	2	121.3706	5.508	68	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]2C)(CH3)(CNO)	C(NCC)(H)3	C(NCC)(NCH)(O)	N(CC[6a]2C)(CH3)(CNO)	C(NCC)(H)3	C(NCC)(NCH)(O)	119.7310	0.000	1	119.7310	0.000	1	121.3706	5.508	68	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CH3)(CNO)	C(NCC)(H)3	C(NC[6a]C)(NCC)(O)	N(CC[6a]HH)(CH3)(CNO)	C(NCC)(H)3	C(NC[6a]C)(NCC)(O)	124.5410	0.000	1	124.5410	0.000	1	121.3706	5.508	68	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NCH)(O)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NCH)(O)	121.5138	2.351	4	121.5138	5.526	4	121.3706	5.508	68	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NHH)(O)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NHH)(O)	121.3028	1.549	32	121.3028	2.399	32	121.3706	5.508	68	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)2(O)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)2(O)	120.3649	3.741	8	120.3649	13.998	8	121.3706	5.508	68	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NC[5,6]H)(NCC)(O)	N(CH3)2(CNO)	C(NCC)(H)3	C(NC[5,6]H)(NCC)(O)	121.2805	3.009	2	121.2805	9.053	2	121.3706	5.508	68	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NC[5]H)(NCC)(O)	N(CH3)2(CNO)	C(NCC)(H)3	C(NC[5]H)(NCC)(O)	120.5625	3.478	2	120.5625	12.098	2	121.3706	5.508	68	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NC[5]O)(NCC)(O)	N(CH3)2(CNO)	C(NCC)(H)3	C(NC[5]O)(NCC)(O)	121.9408	3.334	4	121.9408	11.116	4	121.3706	5.508	68	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NC[6a]H)(NCC)(O)	N(CH3)2(CNO)	C(NCC)(H)3	C(NC[6a]H)(NCC)(O)	121.6027	2.853	12	121.6027	8.142	12	121.3706	5.508	68	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CH3)(CNS)	C(NCC)(H)3	C(NCC)(NCH)(S)	N(CCHH)(CH3)(CNS)	C(NCC)(H)3	C(NCC)(NCH)(S)	122.3900	2.913	2	122.3900	8.487	2	121.7413	1.215	43	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CH3)(CNS)	C(NCC)(H)3	C(NC[6a]H)(NCC)(S)	N(CCHH)(CH3)(CNS)	C(NCC)(H)3	C(NC[6a]H)(NCC)(S)	120.7860	0.000	1	120.7860	0.000	1	121.7413	1.215	43	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(NCH)(S)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(NCH)(S)	121.7738	1.469	10	121.7738	2.158	10	121.7413	1.215	43	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(NHH)(S)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(NHH)(S)	121.6750	1.012	4	121.6750	1.024	4	121.7413	1.215	43	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(NHN)(S)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(NHN)(S)	121.6604	0.874	18	121.6604	0.763	18	121.7413	1.215	43	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(S)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(S)	121.6895	0.284	2	121.6895	0.080	2	121.7413	1.215	43	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)2(CNS)	C(NCC)(H)3	C(NC[6a]H)(NCC)(S)	N(CH3)2(CNS)	C(NCC)(H)3	C(NC[6a]H)(NCC)(S)	121.9340	0.985	6	121.9340	0.970	6	121.7413	1.215	43	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C[5]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[5]C[5]2H)(CH3)(CNO)	C(NC[5]C)(H)3	C(NC[5]C)(NCH)(O)	N(C[5]C[5]2H)(CH3)(CNO)	C(NC[5]C)(H)3	C(NC[5]C)(NCH)(O)	121.6200	0.000	1	121.6200	0.000	1	121.6200	0.000	1	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C[6]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[6]C[6]2H)(CH3)(CNO)	C(NC[6]C)(H)3	C(NC[6a]H)(NC[6]C)(O)	N(C[6]C[6]2H)(CH3)(CNO)	C(NC[6]C)(H)3	C(NC[6a]H)(NC[6]C)(O)	122.7050	0.000	1	122.7050	0.000	1	122.7050	0.000	1	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C[6]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(C[6]C[6]2H)(CH3)(CNS)	C(NC[6]C)(H)3	C(NC[6]C)(NCH)(S)	N(C[6]C[6]2H)(CH3)(CNS)	C(NC[6]C)(H)3	C(NC[6]C)(NCH)(S)	122.6050	0.000	1	122.6050	0.000	1	122.6050	0.000	1	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	P-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(PC[6a]2Pd)(CH3)(CNO)	C(NCP)(H)3	C(NCP)2(O)	N(PC[6a]2Pd)(CH3)(CNO)	C(NCP)(H)3	C(NCP)2(O)	111.7840	0.000	1	111.7840	0.000	1	112.8860	1.061	4	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	P-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(PC[6a]2Pt)(CH3)(CNO)	C(NCP)(H)3	C(NCP)2(O)	N(PC[6a]2Pt)(CH3)(CNO)	C(NCP)(H)3	C(NCP)2(O)	114.2680	0.000	1	114.2680	0.000	1	112.8860	1.061	4	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	P-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(PC[6a]PtC)(CH3)(CNO)	C(NCP)(H)3	C(NCP)2(O)	N(PC[6a]PtC)(CH3)(CNO)	C(NCP)(H)3	C(NCP)2(O)	112.6510	0.000	1	112.6510	0.000	1	112.8860	1.061	4	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	P-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(PPdOO)(CH3)(CNO)	C(NCP)(H)3	C(NCP)2(O)	N(PPdOO)(CH3)(CNO)	C(NCP)(H)3	C(NCP)2(O)	112.8410	0.000	1	112.8410	0.000	1	112.8860	1.061	4	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CH3)(CCH)	C(NCS)(H)3	C(CCH)(NCS)(H)	N(SC[6a]OO)(CH3)(CCH)	C(NCS)(H)3	C(CCH)(NCS)(H)	119.4890	0.000	1	119.4890	0.000	1	119.4890	0.000	1	121.5553	5.287	322	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(CCN)(NCC)(NC)	N(CH3)2(CCN)	C(NCC)(H)3	C(CCN)(NCC)(NC)	121.6975	2.131	2	121.6975	4.539	2	121.7752	2.559	12	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(CC[6]C)(NCC)(NS)	N(CH3)2(CCN)	C(NCC)(H)3	C(CC[6]C)(NCC)(NS)	121.9010	1.875	2	121.9010	3.517	2	121.7752	2.559	12	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(CC[6a]C)(NCC)(NS)	N(CH3)2(CCN)	C(NCC)(H)3	C(CC[6a]C)(NCC)(NS)	122.0525	1.006	2	122.0525	1.012	2	121.7752	2.559	12	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(CC[6a]N)(NCC)(NS)	N(CH3)2(CCN)	C(NCC)(H)3	C(CC[6a]N)(NCC)(NS)	121.0895	3.068	2	121.0895	9.413	2	121.7752	2.559	12	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(CC[6a]O)(NCC)(NS)	N(CH3)2(CCN)	C(NCC)(H)3	C(CC[6a]O)(NCC)(NS)	121.9553	1.674	4	121.9553	2.801	4	121.7752	2.559	12	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCC)(NCC)(OH)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCC)(NCC)(OH)	121.9941	2.341	28	121.9941	5.481	28	121.4750	9.164	36	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCC)(NCC)(OZr)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCC)(NCC)(OZr)	112.4870	0.079	2	112.4870	0.006	2	121.4750	9.164	36	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCrC)(NCC)(OC)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCrC)(NCC)(OC)	121.9445	0.100	2	121.9445	0.010	2	121.4750	9.164	36	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CGaP)(NCC)(OC)	N(CH3)2(CCO)	C(NCC)(H)3	C(CGaP)(NCC)(OC)	122.1005	0.737	4	122.1005	0.543	4	121.4750	9.164	36	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:S-2:	N(CCHH)(CH3)(CCS)	C(NCC)(H)3	C(CNS)(NCC)(SI)	N(CCHH)(CH3)(CCS)	C(NCC)(H)3	C(CNS)(NCC)(SI)	123.0130	0.000	1	123.0130	0.000	1	123.0130	0.000	1	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:C-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(NCC)2(CC)	N(CH3)2(CCN)	C(NCC)(H)3	C(NCC)2(CC)	121.9411	1.118	8	121.9411	1.249	8	121.9411	1.249	8	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CH3)(CNN)	C(NCC)(H)3	C(NCC)(NHH)(NH)	N(CCHH)(CH3)(CNN)	C(NCC)(H)3	C(NCC)(NHH)(NH)	120.0730	0.000	2	120.0730	0.000	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CC[6a]HH)(CH3)(CNN)	C(NCC)(H)3	C(NC[6a]H)(NCC)(NC)	N(CC[6a]HH)(CH3)(CNN)	C(NCC)(H)3	C(NC[6a]H)(NCC)(NC)	122.8730	0.000	1	122.8730	0.000	1	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NCH)(NCo)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NCH)(NCo)	121.2752	1.882	4	121.2752	3.541	4	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NCH)(NH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NCH)(NH)	122.2770	0.161	2	122.2770	0.026	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NCH)(NS)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NCH)(NS)	122.2165	0.576	2	122.2165	0.332	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NHH)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NHH)(NC)	121.6282	0.727	42	121.6282	0.528	42	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NC)	121.3078	1.647	30	121.3078	2.712	30	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NGa)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NGa)	121.7537	0.834	3	121.7537	0.695	3	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NGe)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NGe)	121.9261	1.354	8	121.9261	1.833	8	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NH)	122.3435	0.364	4	122.3435	0.132	4	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NP)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NP)	121.2582	1.734	34	121.2582	3.007	34	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NTi)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NTi)	118.6965	4.643	4	118.6965	21.558	4	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Co)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Co)(NCC)(NC)	121.1550	1.832	4	121.1550	3.357	4	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Cu)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Cu)(NCC)(NC)	122.3580	4.412	2	122.3580	19.469	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Fe)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Fe)(NCC)(NC)	121.1220	1.844	4	121.1220	3.400	4	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]H)(NCC)(NTi)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]H)(NCC)(NTi)	121.3315	2.729	2	121.3315	7.446	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Mn)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Mn)(NCC)(NC)	120.7630	1.217	4	120.7630	1.481	4	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Ni)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Ni)(NCC)(NC)	121.4250	0.676	2	121.4250	0.457	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCoSi)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCoSi)(NCC)(NC)	118.8402	3.676	6	118.8402	13.512	6	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuH)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuH)(NCC)(NC)	121.7117	1.581	8	121.7117	2.500	8	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuSi)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuSi)(NCC)(NC)	122.0730	2.263	2	122.0730	5.120	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NFeSi)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NFeSi)(NCC)(NC)	114.2875	2.215	2	114.2875	4.908	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NGaC)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NGaC)(NCC)(NC)	121.7280	0.992	4	121.7280	0.984	4	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NIrH)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NIrH)(NCC)(NC)	120.7010	3.384	2	120.7010	11.453	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NMnSi)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NMnSi)(NCC)(NC)	119.9535	0.944	2	119.9535	0.891	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NNiH)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NNiH)(NCC)(NC)	121.9952	1.258	4	121.9952	1.583	4	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NTiC)(NCC)(NTi)	N(CH3)2(CNN)	C(NCC)(H)3	C(NTiC)(NCC)(NTi)	122.0135	0.909	2	122.0135	0.826	2	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NZrC)(NCC)(NSi)	N(CH3)2(CNN)	C(NCC)(H)3	C(NZrC)(NCC)(NSi)	121.5185	2.435	6	121.5185	5.929	6	121.2683	3.588	192	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-2:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NHH)(OH)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NHH)(OH)	120.4800	0.697	2	120.4800	0.486	2	121.8079	10.716	76	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-2:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NHH)(ON)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NHH)(ON)	121.1795	1.315	6	121.1795	1.729	6	121.8079	10.716	76	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-2:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NHH)(OZn)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(NHH)(OZn)	120.5859	0.824	8	120.5859	0.678	8	121.8079	10.716	76	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-2:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)2(OW)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)2(OW)	123.6888	4.331	28	123.6888	18.754	28	121.8079	10.716	76	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-2:	N(CH3)2(CNO)	C(NCC)(H)3	C(NPtH)(NCC)(OC)	N(CH3)2(CNO)	C(NCC)(H)3	C(NPtH)(NCC)(OC)	120.5586	2.134	12	120.5586	4.555	12	121.8079	10.716	76	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-2:	N(CH3)2(CNO)	C(NCC)(H)3	C(NPtH)(NCC)(OH)	N(CH3)2(CNO)	C(NCC)(H)3	C(NPtH)(NCC)(OH)	120.5585	3.393	2	120.5585	11.515	2	121.8079	10.716	76	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-2:	N(CH3)2(CNO)	C(NCC)(H)3	C(NPtH)(NCC)(ON)	N(CH3)2(CNO)	C(NCC)(H)3	C(NPtH)(NCC)(ON)	120.6658	1.921	14	120.6658	3.690	14	121.8079	10.716	76	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-2:	N(CH3)2(CNO)	C(NCC)(H)3	C(NZnH)(NCC)(ON)	N(CH3)2(CNO)	C(NCC)(H)3	C(NZnH)(NCC)(ON)	121.0613	2.209	4	121.0613	4.879	4	121.8079	10.716	76	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CH3)(CNS)	C(NCC)(H)3	C(NCC)(NCH)(SPt)	N(CCHH)(CH3)(CNS)	C(NCC)(H)3	C(NCC)(NCH)(SPt)	119.5592	0.151	6	119.5592	0.023	6	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(NHN)(SNi)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(NHN)(SNi)	121.7660	0.966	4	121.7660	0.933	4	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(NHN)(SPt)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(NHN)(SPt)	122.4780	2.363	2	122.4780	5.584	2	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SCd)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SCd)	122.1366	0.592	8	122.1366	0.350	8	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SCo)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SCo)	122.3980	0.570	23	122.3980	0.325	23	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SHg)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SHg)	122.6611	0.791	8	122.6611	0.625	8	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SMo)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SMo)	122.2816	0.469	12	122.2816	0.220	12	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SNi)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SNi)	122.3825	0.325	4	122.3825	0.106	4	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SSe)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SSe)	122.8220	0.928	4	122.8220	0.861	4	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SW)	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)2(SW)	122.2687	0.678	12	122.2687	0.460	12	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:S-2:	N(CH3)2(CNS)	C(NCC)(H)3	C(NC[6a]Sn)(NCC)(SSn)	N(CH3)2(CNS)	C(NCC)(H)3	C(NC[6a]Sn)(NCC)(SSn)	122.0910	0.274	2	122.0910	0.075	2	122.1472	0.951	85	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	S-3:N-3:S-2:	N(CC[5]HH)(CH3)(CSS)	C(NCC)(H)3	C(SAg2)(NCC)(SAg)	N(CC[5]HH)(CH3)(CSS)	C(NCC)(H)3	C(SAg2)(NCC)(SAg)	122.9110	0.000	1	122.9110	0.000	1	121.4400	1.895	5	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	S-3:N-3:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(SCo2)(NCC)(SCo)	N(CH3)2(CSS)	C(NCC)(H)3	C(SCo2)(NCC)(SCo)	121.4370	1.633	2	121.4370	2.668	2	121.4400	1.895	5	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	S-3:N-3:S-2:	N(CH3)2(CSS)	C(NCC)(H)3	C(SPt2)(NCC)(SPt)	N(CH3)2(CSS)	C(NCC)(H)3	C(SPt2)(NCC)(SPt)	120.7075	1.295	2	120.7075	1.676	2	121.4400	1.895	5	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-2:	N(SC[6a]OO)(CH3)(CCO)	C(NCS)(H)3	C(CC[6a]H)(NCS)(OC)	N(SC[6a]OO)(CH3)(CCO)	C(NCS)(H)3	C(CC[6a]H)(NCS)(OC)	119.4500	0.000	1	119.4500	0.000	1	119.4500	0.000	1	121.5938	4.802	416	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:D-1:D-1:D-1:	N-3:N-3:N-3:	N(CD3)2(CNN)	C(NCC)(D)3	C(NFeC)(NCC)2	N(CD3)2(CNN)	C(NCC)(D)3	C(NFeC)(NCC)2	122.5062	0.528	11	122.5062	0.279	11	122.5062	0.279	11	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:C-3:N-3:	N(CCHH)(CH3)(CCC)	C(NCC)(H)3	C(CCH)2(NCC)	N(CCHH)(CH3)(CCC)	C(NCC)(H)3	C(CCH)2(NCC)	121.7240	0.000	1	121.7240	0.000	1	121.8304	1.971	7	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:C-3:N-3:	N(CH3)2(CCC)	C(NCC)(H)3	C(CCC)(CCH)(NCC)	N(CH3)2(CCC)	C(NCC)(H)3	C(CCC)(CCH)(NCC)	123.1305	0.138	2	123.1305	0.019	2	121.8304	1.971	7	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:C-3:N-3:	N(CH3)2(CCC)	C(NCC)(H)3	C(CCH)2(NCC)	N(CH3)2(CCC)	C(NCC)(H)3	C(CCH)2(NCC)	120.6285	1.678	2	120.6285	2.816	2	121.8304	1.971	7	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:C-3:N-3:	N(CH3)2(CCC)	C(NCC)(H)3	C(CCN)(CHN)(NCC)	N(CH3)2(CCC)	C(NCC)(H)3	C(CCN)(CHN)(NCC)	121.7855	1.645	2	121.7855	2.707	2	121.8304	1.971	7	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(CBrC)(NCC)2	N(CH3)2(CCN)	C(NCC)(H)3	C(CBrC)(NCC)2	122.8920	1.874	4	122.8920	3.512	4	122.5343	1.614	95	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(CCH)(NCC)(NCH)	N(CH3)2(CCN)	C(NCC)(H)3	C(CCH)(NCC)(NCH)	122.4710	2.261	2	122.4710	5.114	2	122.5343	1.614	95	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(CCN)(NCC)2	N(CH3)2(CCN)	C(NCC)(H)3	C(CCN)(NCC)2	121.9105	1.227	4	121.9105	1.506	4	122.5343	1.614	95	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(CCO)(NCC)2	N(CH3)2(CCN)	C(NCC)(H)3	C(CCO)(NCC)2	122.0231	0.906	12	122.0231	0.821	12	122.5343	1.614	95	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(CCW)(NCC)2	N(CH3)2(CCN)	C(NCC)(H)3	C(CCW)(NCC)2	122.3855	1.157	4	122.3855	1.339	4	122.5343	1.614	95	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(CFeC)(NCC)2	N(CH3)2(CCN)	C(NCC)(H)3	C(CFeC)(NCC)2	122.2360	1.205	4	122.2360	1.451	4	122.5343	1.614	95	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(CGaC)(NCC)2	N(CH3)2(CCN)	C(NCC)(H)3	C(CGaC)(NCC)2	122.9970	1.321	16	122.9970	1.745	16	122.5343	1.614	95	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(CNN)(NCC)2	N(CH3)2(CCN)	C(NCC)(H)3	C(CNN)(NCC)2	122.5692	1.281	49	122.5692	1.642	49	122.5343	1.614	95	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(NC[6a]Al)(CCH)(NCC)	N(CH3)2(CCN)	C(NCC)(H)3	C(NC[6a]Al)(CCH)(NCC)	121.7100	0.851	6	121.7100	0.724	6	121.6183	1.580	22	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(NC[6a]Ir)(CCH)(NCC)	N(CH3)2(CCN)	C(NCC)(H)3	C(NC[6a]Ir)(CCH)(NCC)	121.4595	2.314	4	121.4595	5.353	4	121.6183	1.580	22	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(NC[6a]Rh)(CCH)(NCC)	N(CH3)2(CCN)	C(NCC)(H)3	C(NC[6a]Rh)(CCH)(NCC)	122.1445	0.301	4	122.1445	0.090	4	121.6183	1.580	22	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(NC[6a]Zn)(CCH)(NCC)	N(CH3)2(CCN)	C(NCC)(H)3	C(NC[6a]Zn)(CCH)(NCC)	122.0280	0.311	4	122.0280	0.097	4	121.6183	1.580	22	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(NSiSn)(CCH)(NCC)	N(CH3)2(CCN)	C(NCC)(H)3	C(NSiSn)(CCH)(NCC)	120.7035	1.598	4	120.7035	2.554	4	121.6183	1.580	22	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CH3)(CNN)	C(NCC)(H)3	C(NCC)(NHH)2	N(CCHH)(CH3)(CNN)	C(NCC)(H)3	C(NCC)(NHH)2	121.0353	1.042	3	121.0353	1.087	3	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CH3)(CNN)	C(NCC)(H)3	C(NCC)3	N(CCHH)(CH3)(CNN)	C(NCC)(H)3	C(NCC)3	120.8020	0.506	3	120.8020	0.256	3	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NAg2)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NAg2)(NCC)2	121.1155	0.373	2	121.1155	0.139	2	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NCH)(NHH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NCH)(NHH)	121.7556	1.547	16	121.7556	2.392	16	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NHH)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(NHH)2	120.9190	0.804	27	120.9190	0.647	27	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NCH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NCH)	122.2069	0.695	63	122.2069	0.483	63	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NCY)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NCY)	121.5027	1.027	8	121.5027	1.055	8	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NHH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NHH)	121.5752	1.073	94	121.5752	1.152	94	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)3	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)3	122.3498	1.022	36	122.3498	1.045	36	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5]H)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5]H)(NCC)2	122.3457	1.236	4	122.3457	1.527	4	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5]Zn)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5]Zn)(NCC)2	122.1796	0.254	8	122.1796	0.064	8	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6]Cu)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6]Cu)(NCC)2	122.0961	0.919	8	122.0961	0.845	8	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6]Cu)2(NCC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6]Cu)2(NCC)	122.1655	0.307	4	122.1655	0.094	4	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]C)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]C)(NCC)2	122.0932	0.503	4	122.0932	0.253	4	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]C)(NPtH)(NCC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]C)(NPtH)(NCC)	121.3782	1.978	8	121.3782	3.913	8	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]C)2(NCC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]C)2(NCC)	122.2470	1.143	4	122.2470	1.307	4	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Co)(NCoSi)(NCC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Co)(NCoSi)(NCC)	122.0995	1.238	4	122.0995	1.534	4	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Cu)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Cu)(NCC)2	121.8214	1.303	76	121.8214	1.699	76	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Fe)(NFeSi)(NCC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Fe)(NFeSi)(NCC)	121.8240	1.591	4	121.8240	2.530	4	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]H)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]H)(NCC)2	121.8339	0.570	8	121.8339	0.324	8	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Ni)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Ni)(NCC)2	121.7813	1.061	39	121.7813	1.125	39	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Zn)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Zn)(NCC)2	121.9341	0.903	53	121.9341	0.816	53	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCoC)(NCC)(NHH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCoC)(NCC)(NHH)	121.6950	0.861	2	121.6950	0.742	2	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCoH)(NCC)(NCH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCoH)(NCC)(NCH)	119.9805	0.050	2	119.9805	0.003	2	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCu2)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NCu2)(NCC)2	118.1261	0.910	10	118.1261	0.829	10	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuC)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuC)(NCC)2	121.8520	1.094	83	121.8520	1.197	83	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuC)2(NCC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuC)2(NCC)	122.1003	0.359	4	122.1003	0.129	4	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuH)(NCC)(NCH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuH)(NCC)(NCH)	121.6987	1.698	4	121.6987	2.884	4	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NFeC)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NFeC)(NCC)2	122.0627	1.007	43	122.0627	1.013	43	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NMgH)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NMgH)(NCC)2	120.5520	1.488	29	120.5520	2.213	29	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NMnC)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NMnC)(NCC)2	121.9190	1.112	6	121.9190	1.237	6	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NNiH)(NCC)(NCH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NNiH)(NCC)(NCH)	121.6150	1.942	2	121.6150	3.770	2	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NP[6]Pd)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NP[6]Pd)(NCC)2	122.3264	1.624	8	122.3264	2.637	8	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NPdC)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NPdC)(NCC)2	121.4972	0.933	4	121.4972	0.870	4	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NPtH)(NCC)(NCH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NPtH)(NCC)(NCH)	121.3013	2.457	6	121.3013	6.037	6	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NPtH)(NCC)(NHH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NPtH)(NCC)(NHH)	120.7470	2.450	12	120.7470	6.003	12	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NPtH)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NPtH)(NCC)2	121.8430	0.669	4	121.8430	0.447	4	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NZnC)(NCC)(NHH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NZnC)(NCC)(NHH)	121.7348	0.520	6	121.7348	0.270	6	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NZnH)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NZnH)(NCC)2	120.8501	1.050	20	120.8501	1.102	20	121.6850	1.604	721	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:P-3:	N(CH3)2(CNP)	C(NCC)(H)3	C(NCC)2(PCS)	N(CH3)2(CNP)	C(NCC)(H)3	C(NCC)2(PCS)	123.6882	0.213	4	123.6882	0.045	4	123.6882	0.045	4	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:S-3:N-3:	N(CH3)2(CNS)	C(NCC)(H)3	C(NC[6a]Zn)(SZn2)(NCC)	N(CH3)2(CNS)	C(NCC)(H)3	C(NC[6a]Zn)(SZn2)(NCC)	122.8700	0.410	2	122.8700	0.168	2	122.8700	0.168	2	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:C-3:N-3:	N(SC[6a]OO)(CH3)(CCC)	C(NCS)(H)3	C(CC[6a]Br)(CC[6a]O)(NCS)	N(SC[6a]OO)(CH3)(CCC)	C(NCS)(H)3	C(CC[6a]Br)(CC[6a]O)(NCS)	120.6490	0.000	1	120.6490	0.000	1	121.8770	1.422	3	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:C-3:N-3:	N(SC[6a]OO)(CH3)(CCC)	C(NCS)(H)3	C(CC[6a]C)(CCC)(NCS)	N(SC[6a]OO)(CH3)(CCC)	C(NCS)(H)3	C(CC[6a]C)(CCC)(NCS)	122.4910	0.762	2	122.4910	0.581	2	121.8770	1.422	3	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	C(CC[6a]H)(NCS)2	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	C(CC[6a]H)(NCS)2	120.8740	0.000	1	120.8740	0.000	1	120.8740	0.000	1	121.7998	1.667	866	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[5]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2H)(CH3)(CCO)	C(NC[5]C)(H)3	C(NC[5]C)(CCHN)(O)	N(C[5]C[5]2H)(CH3)(CCO)	C(NC[5]C)(H)3	C(NC[5]C)(CCHN)(O)	122.6325	0.541	2	122.6325	0.293	2	122.6325	0.293	2	122.6325	0.293	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:4:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:C-4:N-3:	N(CH3)2(CCC)	C(NCC)(H)3	C(CC[6a]H)(CH3)(NCC)	N(CH3)2(CCC)	C(NCC)(H)3	C(CC[6a]H)(CH3)(NCC)	122.5580	2.587	2	122.5580	6.690	2	122.5580	6.690	2	122.5580	6.690	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(H)	122.5819	3.262	10	122.5819	10.641	10	122.4918	9.030	12	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(CFeHH)(NCC)(H)	N(CH3)2(CCH)	C(NCC)(H)3	C(CFeHH)(NCC)(H)	122.0415	1.752	2	122.0415	3.068	2	122.4918	9.030	12	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CC3)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CC3)(NCC)(O)	126.3910	0.000	1	126.3910	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CCCH)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CCCH)(NCC)(O)	123.5450	0.000	1	123.5450	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(O)	123.0135	0.620	2	123.0135	0.385	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CCHN)(NCC)(O)	121.3200	3.251	21	121.3200	10.569	21	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CCHO)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CCHO)(NCC)(O)	123.0735	1.818	2	123.0735	3.305	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]HN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]HN)(NCC)(O)	122.6140	0.000	1	122.6140	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CF3)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CF3)(NCC)(O)	123.1930	0.000	1	123.1930	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(O)	123.6810	0.000	1	123.6810	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CC3)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CC3)(NCC)(O)	116.8840	0.000	1	116.8840	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(O)	123.6510	0.000	1	123.6510	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CC[6]CH)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CC[6]CH)(NCC)(O)	118.4650	0.000	1	118.4650	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CClHH)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CClHH)(NCC)(O)	123.2710	0.000	1	123.2710	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(O)	124.0240	0.000	1	124.0240	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(CH3)(CCO)	C(NCC)(H)3	C(CH3)(NCC)(O)	N(CC[5]CH)(CH3)(CCO)	C(NCC)(H)3	C(CH3)(NCC)(O)	121.1110	0.000	1	121.1110	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CH3)(CCO)	C(NCC)(H)3	C(CCFH)(NCC)(O)	N(CC[6a]CH)(CH3)(CCO)	C(NCC)(H)3	C(CCFH)(NCC)(O)	125.3140	0.000	2	125.3140	0.000	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(O)	N(CC[6a]CH)(CH3)(CCO)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(O)	116.8290	0.000	1	116.8290	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CH3)(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(O)	N(CC[6a]HH)(CH3)(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(O)	118.6500	0.000	1	118.6500	0.000	1	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCCH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCCH)(NCC)(O)	121.6465	3.593	8	121.6465	12.911	8	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCCN)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCCN)(NCC)(O)	123.1690	5.523	4	123.1690	30.502	4	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCCS)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCCS)(NCC)(O)	122.5240	7.550	2	122.5240	57.010	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(O)	121.8630	2.770	53	121.8630	7.675	53	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHN)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHN)(NCC)(O)	121.7456	3.165	30	121.7456	10.020	30	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHO)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHO)(NCC)(O)	121.5186	3.401	10	121.5186	11.564	10	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHP)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHP)(NCC)(O)	121.9760	4.045	2	121.9760	16.359	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5,6]HH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5,6]HH)(NCC)(O)	120.9430	3.583	4	120.9430	12.839	4	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5,6]HO)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5,6]HO)(NCC)(O)	122.2780	4.439	2	122.2780	19.707	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5]HH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5]HH)(NCC)(O)	122.2322	3.095	4	122.2322	9.581	4	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5a]CH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[5a]CH)(NCC)(O)	122.1060	3.902	4	122.1060	15.222	4	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6,6]HH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6,6]HH)(NCC)(O)	122.4830	5.240	2	122.4830	27.454	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6]HH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6]HH)(NCC)(O)	121.5690	3.610	4	121.5690	13.032	4	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]2C)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]2C)(NCC)(O)	121.8395	6.199	4	121.8395	38.424	4	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]CH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]CH)(NCC)(O)	121.9253	3.242	6	121.9253	10.508	6	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(O)	121.6905	4.371	2	121.6905	19.102	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]HO)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CC[6a]HO)(NCC)(O)	122.2105	4.764	2	122.2105	22.694	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCo3)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCo3)(NCC)(O)	121.8310	4.233	2	121.8310	17.916	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(O)	121.0890	5.949	290	121.0890	35.388	290	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(O)	121.3685	3.124	24	121.3685	9.758	24	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CHHO)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CHHO)(NCC)(O)	121.5885	2.729	4	121.5885	7.448	4	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(CRuCH)(NCC)(O)	N(CH3)2(CCO)	C(NCC)(H)3	C(CRuCH)(NCC)(O)	121.3020	4.699	2	121.3020	22.085	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CHHN)(CH3)(CCO)	C(NCC)(H)3	C(CCHN)(NCC)(O)	N(CHHN)(CH3)(CCO)	C(NCC)(H)3	C(CCHN)(NCC)(O)	118.2141	0.743	12	118.2141	0.552	12	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CHHN)(CH3)(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(O)	N(CHHN)(CH3)(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(O)	118.8505	0.870	2	118.8505	0.758	2	121.3009	24.229	519	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:S-1:	N(CH3)2(CCS)	C(NCC)(H)3	C(CCHH)(NCC)(S)	N(CH3)2(CCS)	C(NCC)(H)3	C(CCHH)(NCC)(S)	122.1815	1.826	6	122.1815	3.333	6	122.1150	2.553	20	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:S-1:	N(CH3)2(CCS)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(S)	N(CH3)2(CCS)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(S)	122.7890	2.029	2	122.7890	4.118	2	122.1150	2.553	20	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:S-1:	N(CH3)2(CCS)	C(NCC)(H)3	C(CHHN)(NCC)(S)	N(CH3)2(CCS)	C(NCC)(H)3	C(CHHN)(NCC)(S)	121.9694	1.553	12	121.9694	2.413	12	122.1150	2.553	20	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(SCOO)(CH3)(CCO)	C(NCS)(H)3	C(CC[6a]N[5a]H)(NCS)(O)	N(SCOO)(CH3)(CCO)	C(NCS)(H)3	C(CC[6a]N[5a]H)(NCS)(O)	123.9660	0.000	1	123.9660	0.000	1	123.5310	0.378	2	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(SC[6a]OO)(CH3)(CCO)	C(NCS)(H)3	C(CCHH)(NCS)(O)	N(SC[6a]OO)(CH3)(CCO)	C(NCS)(H)3	C(CCHH)(NCS)(O)	123.0960	0.000	1	123.0960	0.000	1	123.5310	0.378	2	121.3642	23.074	553	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:N-2:	N(CC[6a]HH)(CH3)(CCN)	C(NCC)(H)3	C(CH3)(NCC)(NC)	N(CC[6a]HH)(CH3)(CCN)	C(NCC)(H)3	C(CH3)(NCC)(NC)	123.4240	0.000	1	123.4240	0.000	1	121.2169	4.214	13	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:N-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(CCHH)(NCC)(NC)	N(CH3)2(CCN)	C(NCC)(H)3	C(CCHH)(NCC)(NC)	122.5635	3.218	2	122.5635	10.356	2	121.2169	4.214	13	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:N-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(NO)	N(CH3)2(CCN)	C(NCC)(H)3	C(CC[6a]HH)(NCC)(NO)	120.7620	3.936	2	120.7620	15.490	2	121.2169	4.214	13	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:N-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(CH3)(NCC)(NB)	N(CH3)2(CCN)	C(NCC)(H)3	C(CH3)(NCC)(NB)	121.5115	1.160	2	121.5115	1.346	2	121.2169	4.214	13	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:N-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(CH3)(NCC)(NC)	N(CH3)2(CCN)	C(NCC)(H)3	C(CH3)(NCC)(NC)	120.4537	1.469	6	120.4537	2.159	6	121.2169	4.214	13	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CC3)(CH3)(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(OCu)	N(CC3)(CH3)(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(OCu)	120.0400	0.000	1	120.0400	0.000	1	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(OH)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(OH)	123.2375	0.419	2	123.2375	0.176	2	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(OMg)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCHH)(NCC)(OMg)	122.1548	3.134	4	122.1548	9.822	4	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OC)	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OC)	121.9647	0.899	4	121.9647	0.808	4	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OCd)	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OCd)	122.5770	1.968	4	122.5770	3.873	4	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OCo)	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OCo)	121.6290	2.513	12	121.6290	6.318	12	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OCu)	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OCu)	119.9498	6.080	12	119.9498	36.965	12	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OH)	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OH)	121.3850	5.647	4	121.3850	31.888	4	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OZn)	N(CH3)2(CCO)	C(NCC)(H)3	C(CH3)(NCC)(OZn)	123.7575	12.533	2	123.7575	157.088	2	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(OFe)	N(CH3)2(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(OFe)	121.6995	2.510	12	121.6995	6.301	12	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(OPd)	N(CH3)2(CCO)	C(NCC)(H)3	C(CHHN)(NCC)(OPd)	121.8444	2.071	10	121.8444	4.288	10	121.5543	14.191	67	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	P-4:N-3:S-2:	N(CH3)2(CPS)	C(NCC)(H)3	C(PC[6a]2Pd)(NCC)(SPd)	N(CH3)2(CPS)	C(NCC)(H)3	C(PC[6a]2Pd)(NCC)(SPd)	121.1830	1.321	2	121.1830	1.745	2	121.1830	1.745	2	121.4918	12.226	82	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:C-3:N-3:	N(CH3)2(CCC)	C(NCC)(H)3	C(CH3)(CCH)(NCC)	N(CH3)2(CCC)	C(NCC)(H)3	C(CH3)(CCH)(NCC)	121.5790	1.940	2	121.5790	3.765	2	121.5790	3.765	2	121.8465	2.099	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(CCHH)(NCC)2	N(CH3)2(CCN)	C(NCC)(H)3	C(CCHH)(NCC)2	122.9554	0.319	7	122.9554	0.101	7	122.3645	0.907	11	121.8465	2.099	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:N-3:	N(CH3)2(CCN)	C(NCC)(H)3	C(CH3)(NCC)(NHH)	N(CH3)2(CCN)	C(NCC)(H)3	C(CH3)(NCC)(NHH)	121.3303	0.761	4	121.3303	0.579	4	122.3645	0.907	11	121.8465	2.099	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	P-4:N-3:N-3:	N(CCHH)(CH3)(CNP)	C(NCC)(H)3	C(PC[6a]Se2)(NCC)(NHH)	N(CCHH)(CH3)(CNP)	C(NCC)(H)3	C(PC[6a]Se2)(NCC)(NHH)	119.2655	0.363	2	119.2655	0.132	2	119.2655	0.132	2	121.8465	2.099	15	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	6:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	P-6:N-3:H-1:	N(CH3)2(CHP)	C(NCC)(H)3	C(PF5)(NCC)(H)	N(CH3)2(CHP)	C(NCC)(H)3	C(PF5)(NCC)(H)	123.1665	3.067	4	123.1665	9.408	4	123.1665	9.408	4	123.1665	9.408	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	6:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	P-6:N-3:N-3:	N(CH3)2(CNP)	C(NCC)(H)3	C(PCF4)(NCC)2	N(CH3)2(CNP)	C(NCC)(H)3	C(PCF4)(NCC)2	124.4595	1.696	8	124.4595	2.877	8	124.3735	3.049	12	124.3735	3.049	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	6:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	P-6:N-3:N-3:	N(CH3)2(CNP)	C(NCC)(H)3	C(PF5)(NCC)2	N(CH3)2(CNP)	C(NCC)(H)3	C(PF5)(NCC)2	124.2015	2.100	4	124.2015	4.409	4	124.3735	3.049	12	124.3735	3.049	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	6:4:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	P-6:C-4:N-3:	N(CH3)2(CCP)	C(NCC)(H)3	C(PF5)(CC3)(NCC)	N(CH3)2(CCP)	C(NCC)(H)3	C(PF5)(CC3)(NCC)	126.8330	0.484	2	126.8330	0.234	2	126.8330	0.234	2	126.8330	0.234	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:2:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:S-2:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(CHHS)(COO)	C(NCC)(SFe)(H)2	C(NCC)(OFe)(O)	N(CCHH)(CHHS)(COO)	C(NCC)(SFe)(H)2	C(NCC)(OFe)(O)	118.8185	0.643	2	118.8185	0.413	2	118.8185	0.413	2	118.8185	0.413	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:2:1:1:	3:3:1:	S-4:C-4:C-3:	N-3:O-2:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CHHO)(CCH)	C(NCS)(OC)(H)2	C(CC[6a]O)(NCS)(H)	N(SC[6a]OO)(CHHO)(CCH)	C(NCS)(OC)(H)2	C(CC[6a]O)(NCS)(H)	122.5525	0.059	2	122.5525	0.003	2	122.5525	0.003	2	122.5525	0.003	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:2:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(NCC)(CC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)2(CCO)	C(NCC)(CC)(H)2	C(CCHH)(NCC)(O)	117.8763	0.447	3	117.8763	0.200	3	119.2351	2.720	18	119.2133	2.578	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:2:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(NCC)(CC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(NCC)(CC)(H)2	C(CH3)(NCC)(O)	122.8600	0.000	1	122.8600	0.000	1	119.2351	2.720	18	119.2133	2.578	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:2:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(NCC)(CC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)2(CCO)	C(NCC)(CC)(H)2	C(CHHN)(NCC)(O)	119.2674	1.445	14	119.2674	2.088	14	119.2351	2.720	18	119.2133	2.578	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:2:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:O-2:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CHHO)(CCO)	C(NCC)(OH)(H)2	C(CCHH)(NCC)(O)	N(CCHH)(CHHO)(CCO)	C(NCC)(OH)(H)2	C(CCHH)(NCC)(O)	118.8210	0.000	1	118.8210	0.000	1	118.8210	0.000	1	119.2133	2.578	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	2:2:3:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-2:N-2:N-3:	N(CC[6a]HH)2(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a])2(NCC)	N(CC[6a]HH)2(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a])2(NCC)	118.5475	4.388	2	118.5475	19.251	2	118.5475	19.251	2	118.5475	19.251	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	2:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-2:N-3:O-1:	N(CC[6a]HH)2(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a])(NCC)(O)	N(CC[6a]HH)2(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a])(NCC)(O)	118.9280	0.000	1	118.9280	0.000	1	118.9280	0.000	1	120.4246	6.709	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	2:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CC[6a]HH)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(OP[5,5])(NCC)(O)	N(CC[6a]HH)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(OP[5,5])(NCC)(O)	120.5240	0.000	1	120.5240	0.000	1	121.2010	11.046	3	120.4246	6.709	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	2:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CC[6a]HH)2(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(OC[6a])(NCC)(O)	N(CC[6a]HH)2(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(OC[6a])(NCC)(O)	121.5395	4.627	2	121.5395	21.405	2	121.2010	11.046	3	120.4246	6.709	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	2:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	S-2:N-3:O-1:	N(CC[6a]HH)(CH3)(COS)	C(C[6a]C[6a]2)(NCC)(H)2	C(SC[4])(NCC)(O)	N(CC[6a]HH)(CH3)(COS)	C(C[6a]C[6a]2)(NCC)(H)2	C(SC[4])(NCC)(O)	119.5920	0.000	1	119.5920	0.000	1	119.5920	0.000	1	120.4246	6.709	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:	N(CCHH)2(CHH)	C(CCH)(NCC)(H)2	C(NCC)(H)2	N(CCHH)2(CHH)	C(CCH)(NCC)(H)2	C(NCC)(H)2	109.9810	0.000	1	109.9810	0.000	1	109.9810	0.000	1	121.4581	14.487	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-3:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CC[5]HH)2(CHO)	C(C[5]N[5]2)(NCC)(H)2	C(NCC)(H)(O)	N(CC[5]HH)2(CHO)	C(C[5]N[5]2)(NCC)(H)2	C(NCC)(H)(O)	118.2480	9.140	2	118.2480	83.541	2	118.2480	83.541	2	121.4581	14.487	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-1:S-1:	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(S)2	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(S)2	122.6605	1.653	2	122.6605	2.731	2	122.8242	0.903	13	121.4581	14.487	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-1:S-1:	N(CC[6a]HH)(CC[5]HH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(S)2	N(CC[6a]HH)(CC[5]HH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(S)2	122.4310	0.000	1	122.4310	0.000	1	122.8242	0.903	13	121.4581	14.487	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-1:S-1:	N(CC[6a]HH)(CH3)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(S)2	N(CC[6a]HH)(CH3)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(S)2	122.7613	0.707	4	122.7613	0.500	4	122.8242	0.903	13	121.4581	14.487	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-1:S-1:	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(S)2	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(S)2	122.9862	1.115	6	122.9862	1.243	6	122.8242	0.903	13	121.4581	14.487	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:Se-1:H-1:	N(CC[6a]HH)2(CSeH)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(Se)(H)	N(CC[6a]HH)2(CSeH)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(Se)(H)	121.9255	1.858	2	121.9255	3.451	2	121.9255	3.451	2	121.4581	14.487	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N[5a]-3:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CN[5a]HH)(CH3)(CHO)	C(N[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)(O)	N(CN[5a]HH)(CH3)(CHO)	C(N[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)(O)	120.8660	0.000	1	120.8660	0.000	1	121.0595	0.075	2	121.4581	14.487	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N[5a]-3:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CN[5a]HH)(CH3)(CHO)	C(N[5a]N[5a]2)(NCC)(H)2	C(NCC)(H)(O)	N(CN[5a]HH)(CH3)(CHO)	C(N[5a]N[5a]2)(NCC)(H)2	C(NCC)(H)(O)	121.2530	0.000	1	121.2530	0.000	1	121.0595	0.075	2	121.4581	14.487	20	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:N-2:O-1:	N(CCHH)(CH3)(CNO)	C(CNO)(NCC)(H)2	C(NCC)(NN)(O)	N(CCHH)(CH3)(CNO)	C(CNO)(NCC)(H)2	C(NCC)(NN)(O)	121.5910	0.000	1	121.5910	0.000	1	121.5910	0.000	1	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)2(COO)	C(CCH)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)2(COO)	C(CCH)(NCC)(H)2	C(NCC)(OC)(O)	122.3120	0.000	1	122.3120	0.000	1	122.0290	0.160	2	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]CH)(CCHH)(COO)	C(CCH)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[5]CH)(CCHH)(COO)	C(CCH)(NCC)(H)2	C(NCC)(OC)(O)	121.7460	0.000	1	121.7460	0.000	1	122.0290	0.160	2	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-2:S-1:	N(CC[6a]HH)(CC[5]HH)(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NC)(S)	N(CC[6a]HH)(CC[5]HH)(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NC)(S)	121.6290	0.000	1	121.6290	0.000	1	121.6290	0.000	1	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]HH)(CC3)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(OB)(O)	N(CC[6a]HH)(CC3)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(OB)(O)	115.3490	0.308	2	115.3490	0.095	2	118.7486	14.543	5	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]HH)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[6a]HH)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(OC)(O)	122.9560	0.000	1	122.9560	0.000	1	118.7486	14.543	5	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(OC)(O)	120.0445	3.729	2	120.0445	13.902	2	118.7486	14.543	5	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-1:	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SS)(S)	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SS)(S)	122.4068	2.148	4	122.4068	4.615	4	122.2808	3.049	6	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-1:	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NCC)(SC)(S)	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NCC)(SC)(S)	122.0290	1.099	2	122.0290	1.207	2	122.2808	3.049	6	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	Se-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CSeHH)2(COO)	C(SeFe2)(NCC)(H)2	C(NCC)(OC)(O)	N(CSeHH)2(COO)	C(SeFe2)(NCC)(H)2	C(NCC)(OC)(O)	120.2328	3.669	6	120.2328	13.461	6	120.2328	13.461	6	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:S-4:C-3:	C[5a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5a]HH)(SC[6a]OO)(COO)	C(C[5a]C[5a]N[5a])(NCS)(H)2	C(NCS)(OC)(O)	N(CC[5a]HH)(SC[6a]OO)(COO)	C(C[5a]C[5a]N[5a])(NCS)(H)2	C(NCS)(OC)(O)	115.9930	0.000	1	115.9930	0.000	1	115.9930	0.000	1	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]HH)(SC[5a]OO)(COO)	C(C[6a]C[6a]2)(NCS)(H)2	C(NCS)(OC)(O)	N(CC[6a]HH)(SC[5a]OO)(COO)	C(C[6a]C[6a]2)(NCS)(H)2	C(NCS)(OC)(O)	122.8920	0.000	1	122.8920	0.000	1	122.8920	0.000	1	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:	C[6]-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	N-3:O-2:O-1:	N(C[6]C[6]2H)(CC[5a]HH)(COO)	C(C[5a]C[5a]O[5a])(NC[6]C)(H)2	C(NC[6]C)(OC)(O)	N(C[6]C[6]2H)(CC[5a]HH)(COO)	C(C[5a]C[5a]O[5a])(NC[6]C)(H)2	C(NC[6]C)(OC)(O)	120.8210	0.000	1	120.8210	0.000	1	120.8210	0.000	1	120.6587	9.059	24	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)(CH3)(CSS)	C(COO)(NCC)(H)2	C(NCC)(SMn)2	N(CCHH)(CH3)(CSS)	C(COO)(NCC)(H)2	C(NCC)(SMn)2	121.9685	0.084	2	121.9685	0.007	2	121.9717	0.786	6	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CCH)(NCC)(H)2	C(NCC)(SCd)2	N(CCHH)2(CSS)	C(CCH)(NCC)(H)2	C(NCC)(SCd)2	122.6345	0.740	2	122.6345	0.548	2	121.9717	0.786	6	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CCH)(NCC)(H)2	C(NCC)(SNi)2	N(CCHH)2(CSS)	C(CCH)(NCC)(H)2	C(NCC)(SNi)2	121.3120	1.274	2	121.3120	1.624	2	121.9717	0.786	6	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[5a]HH)(CC[6]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(NCC)(SCd)2	N(CC[5a]HH)(CC[6]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(NCC)(SCd)2	122.9560	0.000	1	122.9560	0.000	1	121.5803	0.978	10	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(NCC)(SCd)2	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(NCC)(SCd)2	123.6090	0.000	1	123.6090	0.000	1	121.5803	0.978	10	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(SZn)2	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(SZn)2	121.3600	0.197	4	121.3600	0.039	4	121.5803	0.978	10	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(NCC)(SNi)2	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(NCC)(SNi)2	120.5250	0.354	2	120.5250	0.125	2	121.5803	0.978	10	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[5a]HH)2(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(SNi)2	N(CC[5a]HH)2(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(SNi)2	121.2250	0.000	1	121.2250	0.000	1	121.5803	0.978	10	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[5a]HH)2(CSS)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(NCC)(SNi)2	N(CC[5a]HH)2(CSS)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(NCC)(SNi)2	121.5230	0.000	1	121.5230	0.000	1	121.5803	0.978	10	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[5a]HH)(CC[6]HH)(CSS)	C(C[6]C[6]2)(NCC)(H)2	C(NCC)(SCd)2	N(CC[5a]HH)(CC[6]HH)(CSS)	C(C[6]C[6]2)(NCC)(H)2	C(NCC)(SCd)2	121.8340	0.000	1	121.8340	0.000	1	121.8340	0.000	1	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CC[6a]HH)2(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SCu)(NC)	N(CC[6a]HH)2(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SCu)(NC)	122.8792	0.791	4	122.8792	0.625	4	122.5586	0.689	12	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CC[6a]HH)2(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SNi)(NC)	N(CC[6a]HH)2(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SNi)(NC)	122.3983	0.852	8	122.3983	0.726	8	122.5586	0.689	12	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SCd)2	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SCd)2	121.5960	0.000	1	121.5960	0.000	1	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SNi)2	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SNi)2	121.6435	0.357	2	121.6435	0.128	2	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SZn)2	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SZn)2	122.5640	0.503	4	122.5640	0.253	4	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)(CCCH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SSn)2	N(CC[6a]HH)(CCCH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SSn)2	120.0530	0.000	1	120.0530	0.000	1	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SPb)2	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SPb)2	121.3420	0.000	1	121.3420	0.000	1	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SSn)2	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SSn)2	121.7080	0.000	1	121.7080	0.000	1	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SZn)2	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SZn)2	122.7520	0.165	2	122.7520	0.027	2	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)(CH3)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SCd)2	N(CC[6a]HH)(CH3)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SCd)2	122.8370	0.171	2	122.8370	0.029	2	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SNi)2	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SNi)2	121.4018	0.740	6	121.4018	0.548	6	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SPd)2	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SPd)2	122.1050	0.726	4	122.1050	0.528	4	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SPt)2	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SPt)2	120.7918	0.362	4	120.7918	0.131	4	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SSn)2	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(SSn)2	122.7645	1.032	2	122.7645	1.064	2	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(STe)2	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(STe)2	121.9365	0.726	2	121.9365	0.527	2	121.8381	0.779	32	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-2:O-2:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(NCS)(CC)(OC)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(NCS)(CC)(OC)	116.1900	0.000	1	116.1900	0.000	1	116.1900	0.000	1	121.8577	1.366	62	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:B-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]HH)(BC[6a]3)(CC[6a]H)	C(C[6a]C[6a]2)(NBC)(H)2	C(C[6a]C[6a]2)(NBC)(H)	N(CC[6a]HH)(BC[6a]3)(CC[6a]H)	C(C[6a]C[6a]2)(NBC)(H)2	C(C[6a]C[6a]2)(NBC)(H)	121.0840	0.000	1	121.0840	0.000	1	121.0840	0.000	1	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(CHH)(NCC)(H)2	C(CHH)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(CHH)(NCC)(H)2	C(CHH)(NCC)(O)	118.5910	0.000	1	118.5910	0.000	1	120.6112	4.209	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CCC)(NCC)(H)2	C(CNO)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CCC)(NCC)(H)2	C(CNO)(NCC)(O)	120.8925	2.502	2	120.8925	6.262	2	120.6112	4.209	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CN[5]O)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CN[5]O)(NCC)(O)	122.0690	0.000	1	122.0690	0.000	1	120.6112	4.209	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CCHH)(CNO)	C(CCH)(NCC)(H)2	C(NCC)(NCS)(O)	N(CC[6a]HH)(CCHH)(CNO)	C(CCH)(NCC)(H)2	C(NCC)(NCS)(O)	122.6190	0.000	1	122.6190	0.000	1	122.6190	0.000	1	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:N-3:Se-1:	N(CCHH)2(CSeN)	C(CCH)(NCC)(H)2	C(NC[6]H)(NCC)(Se)	N(CCHH)2(CSeN)	C(CCH)(NCC)(H)2	C(NC[6]H)(NCC)(Se)	122.8835	0.139	2	122.8835	0.019	2	122.8835	0.019	2	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	C(C[5a]C[5a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	C(C[5a]C[5a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	121.5190	0.000	1	121.5190	0.000	1	121.5190	0.000	1	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[5a]HH)2(CNO)	C(C[5a]N[5a]2)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	N(CC[5a]HH)2(CNO)	C(C[5a]N[5a]2)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	119.6295	4.202	4	119.6295	17.657	4	119.6295	17.657	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[5a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(O)	N(CC[5a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(O)	118.3420	0.000	1	118.3420	0.000	1	120.9613	2.474	27	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CC3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(O)	N(CC[6a]HH)(CC3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(O)	121.4680	0.000	1	121.4680	0.000	1	120.9613	2.474	27	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	119.9643	0.712	3	119.9643	0.507	3	120.9613	2.474	27	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(O)	121.5040	3.227	2	121.5040	10.415	2	120.9613	2.474	27	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CN[5]O)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CN[5]O)(NCC)(O)	121.3650	0.000	1	121.3650	0.000	1	120.9613	2.474	27	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CC[6]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6]Cl)(NCC)(O)	N(CC[6a]HH)(CC[6]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6]Cl)(NCC)(O)	119.0360	0.000	1	119.0360	0.000	1	120.9613	2.474	27	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(O)	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(O)	121.6640	2.204	6	121.6640	4.859	6	120.9613	2.474	27	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	121.0715	0.997	12	121.0715	0.994	12	120.9613	2.474	27	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:Se-1:	N(CC[6a]HH)2(CSeC)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]O)(NCC)(Se)	N(CC[6a]HH)2(CSeC)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]O)(NCC)(Se)	122.0515	1.177	2	122.0515	1.386	2	122.0515	1.386	2	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:S-1:	N(CC[6a]HH)2(CC[6]S)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2)(NCC)(S)	N(CC[6a]HH)2(CC[6]S)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2)(NCC)(S)	122.7335	0.753	2	122.7335	0.567	2	122.7335	0.567	2	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]HH)2(CC[6a]H)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)	N(CC[6a]HH)2(CC[6a]H)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)	121.5450	3.961	2	121.5450	15.691	2	121.5450	15.691	2	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	118.9730	0.000	1	118.9730	0.000	1	120.7263	10.112	3	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)2(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HH)2(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(O)	121.6030	3.951	2	121.6030	15.613	2	120.7263	10.112	3	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(CHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)2(H)	N(CC[6a]HH)(CCHH)(CHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)2(H)	116.7720	0.000	1	116.7720	0.000	1	116.7720	0.000	1	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CCHH)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NCS)(O)	N(CC[6a]HH)(CCHH)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NCS)(O)	118.9740	0.000	1	118.9740	0.000	1	120.5166	8.364	7	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CC[6]CH)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NCH)(O)	N(CC[6a]HH)(CC[6]CH)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NCH)(O)	122.6070	0.000	1	122.6070	0.000	1	120.5166	8.364	7	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CH3)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a]C)(NCC)(O)	N(CC[6a]HH)(CH3)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a]C)(NCC)(O)	116.8790	0.000	1	116.8790	0.000	1	120.5166	8.364	7	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)2(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NHP)(O)	N(CC[6a]HH)2(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NHP)(O)	121.2890	3.045	4	121.2890	9.272	4	120.5166	8.364	7	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6a]HH)(CCHH)(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a]H)(NCC)(S)	N(CC[6a]HH)(CCHH)(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a]H)(NCC)(S)	122.1850	0.000	1	122.1850	0.000	1	122.4290	2.986	21	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6a]HH)2(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NCH)(S)	N(CC[6a]HH)2(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NCH)(S)	122.4411	1.772	20	122.4411	3.140	20	122.4290	2.986	21	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:Cl-1:	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CClH)(NCS)(Cl)	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CClH)(NCS)(Cl)	117.2720	0.000	1	117.2720	0.000	1	117.2720	0.000	1	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:F-1:	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCS)(F)	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCS)(F)	114.7730	0.000	1	114.7730	0.000	1	117.4140	13.950	2	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:F-1:	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]I)(NCS)(F)	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]I)(NCS)(F)	120.0550	0.000	1	120.0550	0.000	1	117.4140	13.950	2	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	C(CC[5a]C)(NCS)(H)	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	C(CC[5a]C)(NCS)(H)	115.9880	0.000	1	115.9880	0.000	1	115.5775	10.256	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)(NCS)(H)	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)(NCS)(H)	119.9530	0.000	1	119.9530	0.000	1	115.5775	10.256	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]C)(NCS)(H)	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]C)(NCS)(H)	113.1845	0.052	2	113.1845	0.003	2	115.5775	10.256	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CBrC)(NCS)(O)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CBrC)(NCS)(O)	122.4250	0.000	1	122.4250	0.000	1	122.6112	0.085	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCI)(NCS)(O)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCI)(NCS)(O)	122.9980	0.000	1	122.9980	0.000	1	122.6112	0.085	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCS)(NCS)(O)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCS)(NCS)(O)	122.3520	0.000	1	122.3520	0.000	1	122.6112	0.085	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CClC)(NCS)(O)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CClC)(NCS)(O)	122.6700	0.000	1	122.6700	0.000	1	122.6112	0.085	4	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[4]-3:N-3:H-1:	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[4]C[4,6]C[4])(NCS)(H)	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[4]C[4,6]C[4])(NCS)(H)	120.0050	0.000	1	120.0050	0.000	1	121.1155	2.466	2	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[4]-3:N-3:H-1:	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[4]C[4]2)(NCS)(H)	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[4]C[4]2)(NCS)(H)	122.2260	0.000	1	122.2260	0.000	1	121.1155	2.466	2	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[5]C[5]2)(NCS)(H)	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[5]C[5]2)(NCS)(H)	112.8800	0.000	1	112.8800	0.000	1	112.8800	0.000	1	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C[3]-4:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-3:O-1:	N(C[3]C[3]2H)(CCHH)(CCO)	C(NC[3]C)(CNO)(H)2	C(NC[3]C)(CCH)(O)	N(C[3]C[3]2H)(CCHH)(CCO)	C(NC[3]C)(CNO)(H)2	C(NC[3]C)(CCH)(O)	116.4217	1.181	3	116.4217	1.394	3	116.4217	1.394	3	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2Fe)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(O)	N(C[5]C[5]2Fe)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(O)	118.2685	0.101	2	118.2685	0.010	2	118.2685	0.010	2	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(C[5]C[5]2H)(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(NC[6a]H)(NC[5]C)(O)	N(C[5]C[5]2H)(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(NC[6a]H)(NC[5]C)(O)	116.2310	0.000	1	116.2310	0.000	1	116.2310	0.000	1	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CCH)(NCS)(H)2	C(CC[6a]O)(NCS)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CCH)(NCS)(H)2	C(CC[6a]O)(NCS)(H)	123.5680	0.000	1	123.5680	0.000	1	123.5680	0.000	1	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(SC[6a]OO)(CCHH)(CCO)	C(CCH)(NCS)(H)2	C(CCH)(NCS)(O)	N(SC[6a]OO)(CCHH)(CCO)	C(CCH)(NCS)(H)2	C(CCH)(NCS)(O)	118.4710	0.000	1	118.4710	0.000	1	118.4710	0.000	1	120.6818	7.621	100	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CH3)(CNN)	C(COO)(NCC)(H)2	C(NCC)(NHH)(NH)	N(CCHH)(CH3)(CNN)	C(COO)(NCC)(H)2	C(NCC)(NHH)(NH)	119.5660	0.000	2	119.5660	0.000	2	119.5660	0.000	2	120.3225	7.378	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	S-3:N-3:S-2:	N(CCHH)2(CSS)	C(CCH)(NCC)(H)2	C(SCd2)(NCC)(SCd)	N(CCHH)2(CSS)	C(CCH)(NCC)(H)2	C(SCd2)(NCC)(SCd)	122.5340	1.489	2	122.5340	2.218	2	122.5340	2.218	2	120.3225	7.378	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:C-4:C-3:	C[6]-3:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CC[6a]HH)(CC[6]HH)(CNS)	C(C[6]C[6]N[6])(NCC)(H)2	C(NC[6a]H)(NCC)(SZn)	N(CC[6a]HH)(CC[6]HH)(CNS)	C(C[6]C[6]N[6])(NCC)(H)2	C(NC[6a]H)(NCC)(SZn)	122.7650	0.000	1	122.7650	0.000	1	122.7650	0.000	1	120.3225	7.378	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:N-2:	N(CC[6a]HH)2(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(NS)	N(CC[6a]HH)2(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(NS)	121.6387	1.164	6	121.6387	1.355	6	121.6387	1.355	6	120.3225	7.378	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CC[6a]HH)(CH3)(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a]H)(NCC)(NC)	N(CC[6a]HH)(CH3)(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a]H)(NCC)(NC)	120.9860	0.000	1	120.9860	0.000	1	120.9860	0.000	1	120.3225	7.378	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CC[6a]HH)(CC[6]HH)(CNS)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NC[6a]H)(NCC)(SZn)	N(CC[6a]HH)(CC[6]HH)(CNS)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NC[6a]H)(NCC)(SZn)	122.1540	0.000	1	122.1540	0.000	1	122.1540	0.000	1	120.3225	7.378	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:C-2:	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[3]H)(NCS)(CC)	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[3]H)(NCS)(CC)	114.4380	0.000	1	114.4380	0.000	1	114.8860	0.401	2	120.3225	7.378	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:C-2:	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[5a]H)(NCS)(CC)	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[5a]H)(NCS)(CC)	115.3340	0.000	1	115.3340	0.000	1	114.8860	0.401	2	120.3225	7.378	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-2:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCS)(OC)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCS)(OC)	119.7020	0.000	1	119.7020	0.000	1	119.7020	0.000	1	120.3225	7.378	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:C-2:	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(CC)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(CC)	116.0710	0.000	1	116.0710	0.000	1	116.0710	0.000	1	120.3225	7.378	17	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CH3)(CNN)	C(COO)(NCC)(H)2	C(NCC)(NHH)2	N(CCHH)(CH3)(CNN)	C(COO)(NCC)(H)2	C(NCC)(NHH)2	121.5870	0.406	3	121.5870	0.165	3	121.1355	0.925	4	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(COO)(NCC)(H)2	C(NCC)3	N(CCHH)2(CNN)	C(COO)(NCC)(H)2	C(NCC)3	119.7810	0.000	1	119.7810	0.000	1	121.1355	0.925	4	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CC[6a]HH)(CCHH)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCN)(NCC)2	N(CC[6a]HH)(CCHH)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCN)(NCC)2	120.5140	0.000	1	120.5140	0.000	1	120.3295	0.068	2	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CC[6a]HH)(CCHH)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHN)(NCC)(NCH)	N(CC[6a]HH)(CCHH)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHN)(NCC)(NCH)	120.1450	0.000	1	120.1450	0.000	1	120.3295	0.068	2	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)(CCHH)(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)3	N(CC[6a]HH)(CCHH)(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)3	121.8030	0.000	1	121.8030	0.000	1	121.5877	0.318	3	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)2(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6]Zn)2(NCC)	N(CC[6a]HH)2(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6]Zn)2(NCC)	121.4800	0.752	2	121.4800	0.566	2	121.5877	0.318	3	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)(COO)(NCS)	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)(COO)(NCS)	116.9440	0.000	1	116.9440	0.000	1	117.4005	0.417	2	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCN)(COO)(NCS)	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCN)(COO)(NCS)	117.8570	0.000	1	117.8570	0.000	1	117.4005	0.417	2	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCH)(NCS)	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCH)(NCS)	116.4020	0.000	1	116.4020	0.000	1	116.4020	0.000	1	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[4]-3:C-3:N-3:	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[4]C[4]2)(CC[6a]H)(NCS)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[4]C[4]2)(CC[6a]H)(NCS)	115.2470	0.000	1	115.2470	0.000	1	115.2470	0.000	1	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:C-3:N-3:	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[5]C[5]2)(CCH)(NCS)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[5]C[5]2)(CCH)(NCS)	118.7990	0.000	1	118.7990	0.000	1	118.7990	0.000	1	119.6581	5.053	14	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:4:1:	C[5,6]-4:C-4:C-3:	C[6a]-3:N-3:H-1: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(C[6a]C[6a]2)(NC[5,6]C)(H)2	C(NC[5,6]C)(CCHN)(O)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5,6]C)(H)2	C(NC[5,6]C)(CCHN)(O)	117.6760	0.000	1	117.6760	0.000	1	117.6760	0.000	1	117.7665	0.016	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:4:1:	C[6]-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:	N(C[6]C[6]O[6]H)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CH3)(O)	N(C[6]C[6]O[6]H)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CH3)(O)	117.8570	0.000	1	117.8570	0.000	1	117.8570	0.000	1	117.7665	0.016	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:4:3:	C-4:B-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-3:	N(CC[6a]HH)(BC[6a]3)(CC[6a]C)	C(C[6a]C[6a]2)(NBC)(H)2	C(C[6a]C[6a]2)(CH3)(NBC)	N(CC[6a]HH)(BC[6a]3)(CC[6a]C)	C(C[6a]C[6a]2)(NBC)(H)2	C(C[6a]C[6a]2)(CH3)(NBC)	118.1020	0.000	1	118.1020	0.000	1	118.1020	0.000	1	118.1020	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:2:3:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-2:N-3:	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]HH)(NC[6a])(NCS)	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]HH)(NC[6a])(NCS)	120.4470	0.000	1	120.4470	0.000	1	120.4470	0.000	1	120.4470	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(O)	120.6990	0.000	1	120.6990	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	120.5055	0.864	4	120.5055	0.746	4	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CN[6]O)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CN[6]O)(NCC)(H)2	C(CH3)(NCC)(O)	122.8730	0.000	1	122.8730	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(COO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(COO)(NCC)(H)2	C(CHHN)(NCC)(O)	121.6075	0.367	2	121.6075	0.135	2	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	C(CCHH)(NCC)(O)	119.1630	0.000	1	119.1630	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(O)	119.3148	0.466	4	119.3148	0.217	4	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	118.4460	0.545	5	118.4460	0.297	5	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CC3)(CCO)	C(COO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CC3)(CCO)	C(COO)(NCC)(H)2	C(CHHN)(NCC)(O)	119.4213	1.298	4	119.4213	1.684	4	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(CNO)(NCC)(H)2	C(CC3)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(CNO)(NCC)(H)2	C(CC3)(NCC)(O)	125.8690	0.000	1	125.8690	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(CN[6]O)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(CN[6]O)(NCC)(H)2	C(CHHN)(NCC)(O)	116.5140	0.000	1	116.5140	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CCH)(NCC)(H)2	C(CH3)(NCC)(O)	118.0955	0.177	2	118.0955	0.032	2	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCH)(NCC)(H)2	C(CHHS)(NCC)(O)	N(CCHH)2(CCO)	C(CCH)(NCC)(H)2	C(CHHS)(NCC)(O)	120.6940	4.322	2	120.6940	18.678	2	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(CCHH)(NCC)(O)	125.4005	1.679	2	125.4005	2.820	2	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	120.4107	2.992	47	120.4107	8.951	47	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	C(CH3)(NCC)(O)	122.7402	0.349	5	122.7402	0.122	5	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[5]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CH3)(NCC)(O)	122.0410	0.000	1	122.0410	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[5]HH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CH3)(NCC)(O)	124.0600	0.000	1	124.0600	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[5a]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CH3)(NCC)(O)	123.9700	0.000	1	123.9700	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CH3)(NCC)(O)	121.7295	0.538	2	121.7295	0.290	2	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CCl2H)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CCl2H)(NCC)(O)	123.2500	0.000	1	123.2500	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CF3)(NCC)(O)	122.4530	0.000	1	122.4530	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CFFH)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CFFH)(NCC)(O)	124.0400	0.000	1	124.0400	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(O)	122.9070	0.000	1	122.9070	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CF3)(NCC)(O)	122.8200	0.000	1	122.8200	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CFFH)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CFFH)(NCC)(O)	122.2450	0.000	1	122.2450	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CH3)(NCC)(O)	122.4960	0.000	1	122.4960	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CF3)(NCC)(O)	113.2620	0.000	1	113.2620	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CFFH)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CFFH)(NCC)(O)	123.4340	0.460	2	123.4340	0.211	2	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(O)	122.2132	0.909	5	122.2132	0.827	5	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	120.7318	2.943	12	120.7318	8.660	12	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CF3)(NCC)(O)	117.0600	0.000	1	117.0600	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CFFH)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CFFH)(NCC)(O)	123.3020	0.000	1	123.3020	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CH3)(NCC)(O)	123.3150	0.000	1	123.3150	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(COO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(COO)(NCC)(H)2	C(CHHN)(NCC)(O)	122.5225	1.988	2	122.5225	3.951	2	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]O)(NCC)(H)2	C(CC3)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]O)(NCC)(H)2	C(CC3)(NCC)(O)	115.3720	0.000	1	115.3720	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CC[6]HH)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CC[6]HH)(NCC)(O)	117.2330	0.000	1	117.2330	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(O)	122.5550	0.000	1	122.5550	0.000	1	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	121.7926	2.925	24	121.7926	8.553	24	120.9557	7.985	146	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:S-1:	N(CC[6a]CH)(CCHH)(CCS)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(S)	N(CC[6a]CH)(CCHH)(CCS)	C(CNO)(NCC)(H)2	C(CH3)(NCC)(S)	121.0820	0.000	1	121.0820	0.000	1	121.7140	0.799	2	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:S-1:	N(CC[6a]CH)(CCHH)(CCS)	C(CN[6]O)(NCC)(H)2	C(CH3)(NCC)(S)	N(CC[6a]CH)(CCHH)(CCS)	C(CN[6]O)(NCC)(H)2	C(CH3)(NCC)(S)	122.3460	0.000	1	122.3460	0.000	1	121.7140	0.799	2	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)2(CCO)	C(C[6]C[6]N[6])(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6]HH)2(CCO)	C(C[6]C[6]N[6])(NCC)(H)2	C(CH3)(NCC)(O)	120.2245	4.761	2	120.2245	22.667	2	120.2245	22.667	2	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(O)	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(O)	118.6580	0.000	1	118.6580	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[6a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CF3)(NCC)(O)	124.9330	1.020	2	124.9330	1.040	2	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CC3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[4]HH)(NCC)(O)	N(CC[6a]HH)(CC3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[4]HH)(NCC)(O)	120.9720	0.000	2	120.9720	0.000	2	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(NCC)(O)	122.0930	0.000	1	122.0930	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(O)	118.4890	0.000	1	118.4890	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(NCC)(O)	116.5760	0.000	1	116.5760	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	119.9230	0.000	1	119.9230	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCl3)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCl3)(NCC)(O)	128.7535	0.138	2	128.7535	0.019	2	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CN[5]HH)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CN[5]HH)(NCC)(O)	121.8596	2.492	7	121.8596	6.209	7	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC3)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC3)(NCC)(O)	128.6040	0.000	1	128.6040	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6]HH)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6]HH)(NCC)(O)	124.3140	0.000	1	124.3140	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CF3)(NCC)(O)	124.7930	0.000	1	124.7930	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(O)	122.3875	2.652	2	122.3875	7.035	2	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(O)	120.6757	2.248	24	120.6757	5.053	24	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(O)	119.4445	1.930	6	119.4445	3.727	6	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCFH)(NCC)(O)	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCFH)(NCC)(O)	117.9900	0.000	1	117.9900	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(NCC)(O)	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(NCC)(O)	122.2845	4.273	2	122.2845	18.259	2	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CH3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[6a]HH)(CH3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(O)	123.4140	0.000	1	123.4140	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CHHN)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(NCC)(O)	N(CC[6a]HH)(CHHN)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(NCC)(O)	119.5230	0.000	1	119.5230	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(NCC)(O)	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(NCC)(O)	121.8495	6.236	2	121.8495	38.887	2	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CH)(NCC)(O)	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CH)(NCC)(O)	121.5985	5.395	2	121.5985	29.101	2	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(O)	122.4100	4.646	2	122.4100	21.582	2	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]PdH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]PdH)(NCC)(O)	N(CC[6a]PdH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]PdH)(NCC)(O)	120.6170	0.000	1	120.6170	0.000	1	121.4042	9.347	65	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:S-1:	N(CC[6a]HH)2(CCS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(NCC)(S)	N(CC[6a]HH)2(CCS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(NCC)(S)	123.6270	2.953	2	123.6270	8.719	2	123.6270	8.719	2	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:Se-1:	N(CC[6a]HH)2(CSeC)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(NCC)(Se)	N(CC[6a]HH)2(CSeC)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(NCC)(Se)	123.2285	0.868	2	123.2285	0.753	2	123.2285	0.753	2	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6,6]-4:N-3:O-1:	N(CC[6a]HH)2(CC[6,6]O)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6,6]C[3x6]2O)(NCC)(O)	N(CC[6a]HH)2(CC[6,6]O)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6,6]C[3x6]2O)(NCC)(O)	122.4930	5.653	2	122.4930	31.952	2	122.4930	31.952	2	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	Ge-4:N-3:Se-1:	N(CC[6a]HH)2(CGeSe)	C(C[6a]C[6a]2)(NCC)(H)2	C(GeC3)(NCC)(Se)	N(CC[6a]HH)2(CGeSe)	C(C[6a]C[6a]2)(NCC)(H)2	C(GeC3)(NCC)(Se)	123.5600	0.068	2	123.5600	0.005	2	123.5600	0.005	2	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	Si-4:N-3:Se-1:	N(CC[6a]HH)2(CSeSi)	C(C[6a]C[6a]2)(NCC)(H)2	C(SiC3)(NCC)(Se)	N(CC[6a]HH)2(CSeSi)	C(C[6a]C[6a]2)(NCC)(H)2	C(SiC3)(NCC)(Se)	123.4630	0.593	2	123.4630	0.351	2	123.4630	0.351	2	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CHHN)(CCO)	C(NCC)(NCH)(H)2	C(CCHN)(NCC)(O)	N(CC[6a]HH)(CHHN)(CCO)	C(NCC)(NCH)(H)2	C(CCHN)(NCC)(O)	120.8450	0.000	1	120.8450	0.000	1	123.7011	2.755	15	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CHHN)(CH3)(CCO)	C(NCC)(NCH)(H)2	C(CCHN)(NCC)(O)	N(CHHN)(CH3)(CCO)	C(NCC)(NCH)(H)2	C(CCHN)(NCC)(O)	120.7955	0.525	2	120.7955	0.276	2	123.7011	2.755	15	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CHHN)(CH3)(CCO)	C(NCC)2(H)2	C(CCHN)(NCC)(O)	N(CHHN)(CH3)(CCO)	C(NCC)2(H)2	C(CCHN)(NCC)(O)	124.5597	0.808	10	124.5597	0.652	10	123.7011	2.755	15	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CHHN)(CH3)(CCO)	C(NCC)2(H)2	C(CHHN)(NCC)(O)	N(CHHN)(CH3)(CCO)	C(NCC)2(H)2	C(CHHN)(NCC)(O)	123.7420	0.007	2	123.7420	0.000	2	123.7011	2.755	15	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	Se-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CSeHH)2(CCO)	C(SeFe2)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CSeHH)2(CCO)	C(SeFe2)(NCC)(H)2	C(CCHH)(NCC)(O)	120.9955	4.767	2	120.9955	22.721	2	121.6068	12.128	10	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	Se-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CSeHH)2(CCO)	C(SeFe2)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	N(CSeHH)2(CCO)	C(SeFe2)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	121.6117	3.508	6	121.6117	12.308	6	121.6068	12.128	10	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	Se-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CSeHH)2(CCO)	C(SeFe2)(NCC)(H)2	C(CH3)(NCC)(O)	N(CSeHH)2(CCO)	C(SeFe2)(NCC)(H)2	C(CH3)(NCC)(O)	122.2035	4.840	2	122.2035	23.427	2	121.6068	12.128	10	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]CH)(NCS)(O)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]CH)(NCS)(O)	116.6500	0.000	1	116.6500	0.000	1	116.6500	0.000	1	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[4]-4:N-3:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[4]C[6a]C[4]2)(NCS)(O)	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[4]C[6a]C[4]2)(NCS)(O)	122.4960	0.000	1	122.4960	0.000	1	122.4960	0.000	1	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C[5]-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	N(C[5]C[5]2H)(CCHH)(CCO)	C(NC[5]C)(COO)(H)2	C(CN[6a]HH)(NC[5]C)(O)	N(C[5]C[5]2H)(CCHH)(CCO)	C(NC[5]C)(COO)(H)2	C(CN[6a]HH)(NC[5]C)(O)	116.7800	0.462	2	116.7800	0.214	2	116.7800	0.214	2	121.3060	8.624	254	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:2:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:N-2:	N(CC[6a]HH)(CH3)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(NC)	N(CC[6a]HH)(CH3)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(NC)	121.0800	0.000	1	121.0800	0.000	1	121.0800	0.000	1	121.6465	0.642	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:2:	S-4:C-4:C-3:	C[4]-3:N-3:H-1:H-1:	C-4:N-3:N-2:	N(SC[6a]OO)(CC[4]HH)(CCN)	C(C[4]C[4]2)(NCS)(H)2	C(CCCH)(NCS)(NS)	N(SC[6a]OO)(CC[4]HH)(CCN)	C(C[4]C[4]2)(NCS)(H)2	C(CCCH)(NCS)(NS)	122.2130	0.000	1	122.2130	0.000	1	122.2130	0.000	1	121.6465	0.642	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:2:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:O-2:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]HO)(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(OH)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]HO)(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(OH)(H)	C(C[6a]C[6a]2)(NCC)(O)	123.6120	0.000	1	123.6120	0.000	1	123.6120	0.000	1	123.6120	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:2:1:	4:3:3:	C-4:S-4:C-3:	C[6a]-3:N-3:C-2:H-1:	C-4:C-3:N-3:	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(CC)(H)	C(CF3)(CCH)(NCS)	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(CC)(H)	C(CF3)(CCH)(NCS)	119.8327	0.330	3	119.8327	0.109	3	119.8327	0.109	3	119.8327	0.109	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	3:2:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(CCHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(NCC)(OC)(O)	N(CC[6a]CH)(CCHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(NCC)(OC)(O)	124.0720	0.000	1	124.0720	0.000	1	124.0720	0.000	1	120.0120	32.967	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	3:2:1:	C-4:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]2H)(SC[6a]OO)(COO)	C(C[6a]C[6a]2)2(NCS)(H)	C(NCS)(OC)(O)	N(CC[6a]2H)(SC[6a]OO)(COO)	C(C[6a]C[6a]2)2(NCS)(H)	C(NCS)(OC)(O)	115.9520	0.000	1	115.9520	0.000	1	115.9520	0.000	1	120.0120	32.967	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:	C-4:C-4:C-3:	C[5a]-3:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CC[5a]CH)(CC[6a]HH)(CCO)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C(CCH)(NCC)(O)	N(CC[5a]CH)(CC[6a]HH)(CCO)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C(CCH)(NCC)(O)	120.7810	0.000	1	120.7810	0.000	1	120.7810	0.000	1	119.5760	14.374	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CCH)(NCC)(O)	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CCH)(NCC)(O)	116.6400	0.000	1	116.6400	0.000	1	116.6400	0.000	1	119.5760	14.374	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	116.8160	0.000	1	116.8160	0.000	1	120.0088	20.349	4	119.5760	14.374	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	125.0310	0.000	1	125.0310	0.000	1	120.0088	20.349	4	119.5760	14.374	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)2(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)2(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	122.5550	0.000	1	122.5550	0.000	1	120.0088	20.349	4	119.5760	14.374	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)2(CC[6a]O)	C(C[6a]C[6a]2)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)2(CC[6a]O)	C(C[6a]C[6a]2)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	115.6330	0.000	1	115.6330	0.000	1	120.0088	20.349	4	119.5760	14.374	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCC)(H)	C(CHHO)(NCC)(O)	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCC)(H)	C(CHHO)(NCC)(O)	124.8770	0.000	1	124.8770	0.000	1	124.8770	0.000	1	118.5266	15.353	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CF3)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CF3)(NCC)(O)	117.0780	0.000	1	117.0780	0.000	1	121.0905	32.200	2	118.5266	15.353	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[5a]CH)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[5a]CH)(NCC)(O)	125.1030	0.000	1	125.1030	0.000	1	121.0905	32.200	2	118.5266	15.353	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CCl2H)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CCl2H)(NCC)(O)	115.5450	0.000	1	115.5450	0.000	1	117.3788	9.488	10	118.5266	15.353	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CF3)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CF3)(NCC)(O)	114.0845	0.166	2	114.0845	0.028	2	117.3788	9.488	10	118.5266	15.353	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CFFH)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CFFH)(NCC)(O)	116.3310	2.008	2	116.3310	4.033	2	117.3788	9.488	10	118.5266	15.353	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CH3)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CH3)(NCC)(O)	118.9873	3.845	3	118.9873	14.785	3	117.3788	9.488	10	118.5266	15.353	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CN[6]HH)(NCC)(O)	N(CC[6a]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CN[6]HH)(NCC)(O)	120.2250	0.730	2	120.2250	0.533	2	117.3788	9.488	10	118.5266	15.353	13	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:3:2:	2:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:C-2:	O-2:N-3:O-1:	N(CC[6a]CC)(CH3)(COO)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	C(OC[6a])(NCC)(O)	N(CC[6a]CC)(CH3)(COO)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	C(OC[6a])(NCC)(O)	113.9210	0.102	2	113.9210	0.010	2	113.9210	0.010	2	113.9210	0.010	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:4:1:	3:3:1:	C[6]-4:C-4:C-3:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:H-1:	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]H)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[6]C)(H)	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]H)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[6]C)(H)	121.1760	0.000	1	121.1760	0.000	1	121.1760	0.000	1	121.1760	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:4:1:	3:4:1:	C[6]-4:C-4:C-3:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:O-1:	N(C[6]C[6]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(NC[6]C)(CF3)(O)	N(C[6]C[6]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(NC[6]C)(CF3)(O)	125.2100	0.260	2	125.2100	0.068	2	125.2100	0.068	2	125.2100	0.068	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:3:4:3:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:N-3:	N-3:N-3:O-1:	N(CC[6a]2C)(CH3)(CNO)	C(C[6a]C[6a]2)2(CH3)(NCC)	C(NCC)(NCH)(O)	N(CC[6a]2C)(CH3)(CNO)	C(C[6a]C[6a]2)2(CH3)(NCC)	C(NCC)(NCH)(O)	120.0100	0.000	1	120.0100	0.000	1	120.0100	0.000	1	120.0100	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:1:1:	C[5]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:H-1:O-1:	N(C[5]C[5]2Fe)(CCHH)(CHO)	C(NC[5]C)(CC3)(H)2	C(NC[5]C)(H)(O)	N(C[5]C[5]2Fe)(CCHH)(CHO)	C(NC[5]C)(CC3)(H)2	C(NC[5]C)(H)(O)	119.5500	0.000	1	119.5500	0.000	1	119.5500	0.000	1	119.5500	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:2:1:	C[3]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:O-2:O-1:	N(C[3]C[3]2H)(CCHH)(COO)	C(NC[3]C)(CCHH)(H)2	C(NC[3]C)(OC)(O)	N(C[3]C[3]2H)(CCHH)(COO)	C(NC[3]C)(CCHH)(H)2	C(NC[3]C)(OC)(O)	116.8560	0.000	1	116.8560	0.000	1	116.3208	1.429	4	116.8620	2.536	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:2:1:	C[3]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:O-2:O-1:	N(C[3]C[3]2H)(CCHH)(COO)	C(NC[3]C)(CHHN)(H)2	C(NC[3]C)(OC)(O)	N(C[3]C[3]2H)(CCHH)(COO)	C(NC[3]C)(CHHN)(H)2	C(NC[3]C)(OC)(O)	116.1423	1.397	3	116.1423	1.952	3	116.3208	1.429	4	116.8620	2.536	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:2:1:	C[5]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:O-2:O-1:	N(C[5]C[5]O[5]C)(CCHH)(COO)	C(NC[5]C)(CCHH)(H)2	C(NC[5]C)(OC)(O)	N(C[5]C[5]O[5]C)(CCHH)(COO)	C(NC[5]C)(CCHH)(H)2	C(NC[5]C)(OC)(O)	119.0270	0.000	1	119.0270	0.000	1	119.0270	0.000	1	116.8620	2.536	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:3:1:	C[5]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:H-1:	N(C[5]C[5]2Fe)(CCHH)(CHN)	C(NC[5]C)(CC3)(H)2	C(NC[5]C)2(H)	N(C[5]C[5]2Fe)(CCHH)(CHN)	C(NC[5]C)(CC3)(H)2	C(NC[5]C)2(H)	117.2730	0.330	2	117.2730	0.109	2	117.4793	0.182	3	119.6736	10.583	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:3:1:	C[5]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:H-1:	N(C[5]C[5]2Fe)(CCHH)(CHN)	C(NC[5]C)(CC3)(H)2	C(NC[6,6]C[5])(NC[5]C)(H)	N(C[5]C[5]2Fe)(CCHH)(CHN)	C(NC[5]C)(CC3)(H)2	C(NC[6,6]C[5])(NC[5]C)(H)	117.8920	0.000	1	117.8920	0.000	1	117.4793	0.182	3	119.6736	10.583	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:3:1:	C[6]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:H-1:	N(C[6]C[6]2H)(CCHH)(CHN)	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)2(H)	N(C[6]C[6]2H)(CCHH)(CHN)	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)2(H)	122.9650	2.420	2	122.9650	5.855	2	122.9650	5.855	2	119.6736	10.583	5	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:3:2:	C[5]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:C-2:	N(C[5]C[5]2Fe)(CCHH)(CCN)	C(NC[5]C)(CC3)(H)2	C(NC[5]C)2(CN)	N(C[5]C[5]2Fe)(CCHH)(CCN)	C(NC[5]C)(CC3)(H)2	C(NC[5]C)2(CN)	118.2140	0.000	1	118.2140	0.000	1	118.2140	0.000	1	118.2140	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:4:1:	C[5]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2Fe)(CCHH)(CCO)	C(NC[5]C)(CCHH)(H)2	C(NC[5]C)(CCHH)(O)	N(C[5]C[5]2Fe)(CCHH)(CCO)	C(NC[5]C)(CCHH)(H)2	C(NC[5]C)(CCHH)(O)	122.0530	0.000	1	122.0530	0.000	1	122.0530	0.000	1	123.6480	5.088	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:4:1:	C[6]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:	N(C[6]C[6]2H)(CCHH)(CCO)	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)(CF3)(O)	N(C[6]C[6]2H)(CCHH)(CCO)	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)(CF3)(O)	125.2430	0.000	1	125.2430	0.000	1	125.2430	0.000	1	123.6480	5.088	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	3:2:1:	C-4:P-4:C-3:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(PCOO)(COO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(NCP)(OC)(O)	N(CC[6a]CH)(PCOO)(COO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(NCP)(OC)(O)	121.4870	0.000	1	121.4870	0.000	1	119.4015	8.699	2	119.4015	8.699	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	3:2:1:	C-4:P-4:C-3:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(PC[6a]2O)(COO)	C(C[6a]C[6a]2)(CCCH)(NCP)(H)	C(NCP)(OC)(O)	N(CC[6a]CH)(PC[6a]2O)(COO)	C(C[6a]C[6a]2)(CCCH)(NCP)(H)	C(NCP)(OC)(O)	117.3160	0.000	1	117.3160	0.000	1	119.4015	8.699	2	119.4015	8.699	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]HO)(CC[6a]O)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]HO)(CC[6a]O)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	119.6200	0.000	1	119.6200	0.000	1	119.6200	0.000	1	121.0150	3.892	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[4]-3:N-3:H-1:	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(C[4]C[4]2)(NCS)(H)	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(C[4]C[4]2)(NCS)(H)	122.4100	0.000	1	122.4100	0.000	1	122.4100	0.000	1	121.0150	3.892	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-3:C-3:N-3:	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(CCS)(COO)(NCS)	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(CCS)(COO)(NCS)	123.5400	0.000	1	123.5400	0.000	1	123.5400	0.000	1	123.5400	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CN[5]O)(CCCH)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CN[5]O)(CCCH)(NCC)(H)	C(CCHN)(NCC)(O)	119.2200	0.000	1	119.2200	0.000	1	119.3915	0.059	2	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CN[5]O)(CCCH)(NCC)(H)	C(CCHO)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CN[5]O)(CCCH)(NCC)(H)	C(CCHO)(NCC)(O)	119.5630	0.000	1	119.5630	0.000	1	119.3915	0.059	2	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(CCHH)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C(CH3)(NCC)(O)	N(CC[5a]CH)(CCHH)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C(CH3)(NCC)(O)	117.1430	0.000	1	117.1430	0.000	1	117.1430	0.000	1	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CN[6]HH)(NCC)(O)	N(CC[6a]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CN[6]HH)(NCC)(O)	123.8830	0.345	2	123.8830	0.119	2	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CH3)(NCC)(O)	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CH3)(NCC)(O)	118.1060	0.000	1	118.1060	0.000	1	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CF3)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CF3)(NCC)(O)	116.6500	0.167	2	116.6500	0.028	2	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CFFH)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CFFH)(NCC)(O)	118.4280	0.678	3	118.4280	0.460	3	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CH3)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CH3)(NCC)(O)	118.9912	0.645	6	118.9912	0.416	6	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CHHN)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CHHN)(NCC)(O)	119.0141	1.598	7	119.0141	2.553	7	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CF3)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CF3)(NCC)(O)	127.7755	1.067	2	127.7755	1.139	2	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CHHN)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CHHN)(NCC)(O)	122.0599	3.587	9	122.0599	12.867	9	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CCHH)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CCHH)(NCC)(O)	119.4900	0.540	3	119.4900	0.292	3	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(CF3)(NCC)(O)	N(CC[6a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(CF3)(NCC)(O)	119.5420	1.133	2	119.5420	1.283	2	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	C(CC[6a]HH)(NCC)(O)	N(CC[6a]CH)(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	C(CC[6a]HH)(NCC)(O)	130.9190	0.000	1	130.9190	0.000	1	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CH3)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCFH)(NCC)(O)	N(CC[6a]CH)(CH3)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCFH)(NCC)(O)	118.1730	0.000	2	118.1730	0.000	2	120.5103	12.223	40	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:S-1:	N(CC[6a]CH)(CCHH)(CCS)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CH3)(NCC)(S)	N(CC[6a]CH)(CCHH)(CCS)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CH3)(NCC)(S)	121.9475	0.814	2	121.9475	0.662	2	121.9475	0.662	2	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6a]CH)2(CC[6]O)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6]C[6]2H)(NCC)(O)	N(CC[6a]CH)2(CC[6]O)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6]C[6]2H)(NCC)(O)	121.6815	2.702	6	121.6815	7.299	6	121.6815	7.299	6	120.5945	10.795	51	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:4:1:	3:3:2:	C-4:Si-4:C-3:	N-3:C-4:C-4:H-1:	N-3:N-3:N-2:	N(CCCH)(SiC3)(CNN)	C(NSiC)(CH3)2(H)	C(NSi2)(NSiC)(NC)	N(CCCH)(SiC3)(CNN)	C(NSiC)(CH3)2(H)	C(NSi2)(NSiC)(NC)	121.0340	0.000	1	121.0340	0.000	1	121.0340	0.000	1	121.0340	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:4:1:	3:3:4:	B[6]-4:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:N-3:C-4:	N(B[6]C[6]2Cr)(CCCH)(CCN)	C(NB[6]C)(CH3)2(H)	C(NB[6]C)(NCrC)(CH3)	N(B[6]C[6]2Cr)(CCCH)(CCN)	C(NB[6]C)(CH3)2(H)	C(NB[6]C)(NCrC)(CH3)	124.7050	0.231	3	124.7050	0.053	3	124.7050	0.053	3	124.7050	0.053	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	3:4:4:1:	3:4:2:	Si-4:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:C-4:N-2:	N(SiC[6a]HN)(CCCH)(CCN)	C(NSiC)(CH3)2(H)	C(NSiC)(CH3)(NC)	N(SiC[6a]HN)(CCCH)(CCN)	C(NSiC)(CH3)2(H)	C(NSiC)(CH3)(NC)	121.1070	0.000	1	121.1070	0.000	1	121.1070	0.000	1	121.1070	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-2:N-3:H-1:	N(CCHH)2(CHN)	C(CHHO)(NCC)(H)2	C(NC[5a])(NCC)(H)	N(CCHH)2(CHN)	C(CHHO)(NCC)(H)2	C(NC[5a])(NCC)(H)	119.2765	0.829	2	119.2765	0.688	2	119.2765	0.688	2	120.6516	7.880	41	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-2:N-3:O-1:	N(CCHH)(CC3)(CNO)	C(CN[5]HH)(NCC)(H)2	C(NC[6a])(NCC)(O)	N(CCHH)(CC3)(CNO)	C(CN[5]HH)(NCC)(H)2	C(NC[6a])(NCC)(O)	112.9760	0.000	1	112.9760	0.000	1	112.9760	0.000	1	120.6516	7.880	41	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OC[5,5,6])(NCC)(O)	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OC[5,5,6])(NCC)(O)	120.1505	3.316	2	120.1505	10.993	2	120.6810	7.559	32	120.6516	7.880	41	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OC[5,6])(NCC)(O)	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OC[5,6])(NCC)(O)	120.7660	2.473	8	120.7660	6.117	8	120.6810	7.559	32	120.6516	7.880	41	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OC[6])(NCC)(O)	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OC[6])(NCC)(O)	120.7772	2.782	4	120.7772	7.738	4	120.6810	7.559	32	120.6516	7.880	41	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OC[6a])(NCC)(O)	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OC[6a])(NCC)(O)	120.6721	2.985	16	120.6721	8.909	16	120.6810	7.559	32	120.6516	7.880	41	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OP[5,5])(NCC)(O)	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OP[5,5])(NCC)(O)	120.7510	4.796	2	120.7510	22.998	2	120.6810	7.559	32	120.6516	7.880	41	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	S-2:N-3:S-1:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SC[6])(NCC)(S)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SC[6])(NCC)(S)	122.3570	1.195	2	122.3570	1.428	2	122.3570	1.428	2	120.6516	7.880	41	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	Se-2:N-3:Se-1:	N(CCHH)2(CSe2)	C(CH3)(NCC)(H)2	C(SeSe)(NCC)(Se)	N(CCHH)2(CSe2)	C(CH3)(NCC)(H)2	C(SeSe)(NCC)(Se)	122.1702	0.580	4	122.1702	0.337	4	122.1702	0.337	4	120.6516	7.880	41	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	O-2:N-3:O-2:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OC[5,6])(NCC)(OSn)	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OC[5,6])(NCC)(OSn)	120.9010	2.083	2	120.9010	4.339	2	120.9010	4.339	2	121.8697	3.375	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	Se-2:N-3:N-2:	N(CCHH)2(CSeN)	C(CCHH)(NCC)(H)2	C(SePd)(NCC)(NC)	N(CCHH)2(CSeN)	C(CCHH)(NCC)(H)2	C(SePd)(NCC)(NC)	121.7553	1.749	4	121.7553	3.060	4	121.9666	3.393	20	121.8697	3.375	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	Se-2:N-3:N-2:	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(SeFe)(NCC)(NC)	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(SeFe)(NCC)(NC)	121.9987	2.119	12	121.9987	4.489	12	121.9666	3.393	20	121.8697	3.375	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	Se-2:N-3:N-2:	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(SePd)(NCC)(NC)	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(SePd)(NCC)(NC)	121.4935	1.423	2	121.4935	2.026	2	121.9666	3.393	20	121.8697	3.375	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	Se-2:N-3:N-2:	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(SeRu)(NCC)(NC)	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(SeRu)(NCC)(NC)	122.6690	1.503	2	122.6690	2.260	2	121.9666	3.393	20	121.8697	3.375	22	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-2:N-3:N-3:	N(CCHH)2(CNN)	C(CCHH)(NCC)(H)2	C(NC[6a])(NCC)(NCH)	N(CCHH)2(CNN)	C(CCHH)(NCC)(H)2	C(NC[6a])(NCC)(NCH)	120.4815	4.139	2	120.4815	17.129	2	120.4815	17.129	2	120.4815	17.129	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:4:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-2:C-4:N-3:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(NC[6])(CH3)(NCC)	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(NC[6])(CH3)(NCC)	121.8930	3.404	2	121.8930	11.587	2	121.6435	6.620	4	121.6435	6.620	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	2:4:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-2:C-4:N-3:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(NC[6a])(CSiHH)(NCC)	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(NC[6a])(CSiHH)(NCC)	121.3940	2.833	2	121.3940	8.024	2	121.6435	6.620	4	121.6435	6.620	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:	N(CCHH)2(CHH)	C(CCHH)(NCC)(H)2	C(NCC)(H)2	N(CCHH)2(CHH)	C(CCHH)(NCC)(H)2	C(NCC)(H)2	111.5300	0.000	1	111.5300	0.000	1	117.8880	30.369	3	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:	N(CCHH)2(CHH)	C(CH3)(NCC)(H)2	C(NCC)(H)2	N(CCHH)2(CHH)	C(CH3)(NCC)(H)2	C(NCC)(H)2	121.0670	0.320	2	121.0670	0.102	2	117.8880	30.369	3	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	C(NCC)(H)(O)	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	C(NCC)(H)(O)	120.7110	3.161	34	120.7110	9.994	34	120.7110	9.994	34	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(CH3)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(O)2	N(CCHH)(CH3)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(O)2	121.3737	1.156	3	121.3737	1.337	3	121.3253	1.109	6	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(CH3)(COO)	C(CC[5,5]HH)(NCC)(H)2	C(NCC)(O)2	N(CCHH)(CH3)(COO)	C(CC[5,5]HH)(NCC)(H)2	C(NCC)(O)2	122.4120	0.000	1	122.4120	0.000	1	121.3253	1.109	6	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)2(COO)	C(CHHN)(NCC)(H)2	C(NCC)(O)2	N(CCHH)2(COO)	C(CHHN)(NCC)(H)2	C(NCC)(O)2	120.7095	0.961	2	120.7095	0.923	2	121.3253	1.109	6	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-1:S-1:	N(CCHH)(CH3)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(S)2	N(CCHH)(CH3)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(S)2	123.0560	0.000	1	123.0560	0.000	1	122.5825	0.401	11	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-1:S-1:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(S)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(S)2	122.1830	0.000	1	122.1830	0.000	1	122.5825	0.401	11	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-1:S-1:	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(S)2	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(S)2	122.5227	0.658	7	122.5227	0.432	7	122.5825	0.401	11	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-1:S-1:	N(CC[6a]HH)(CCHH)(CSS)	C(CHHN)(NCC)(H)2	C(NCC)(S)2	N(CC[6a]HH)(CCHH)(CSS)	C(CHHN)(NCC)(H)2	C(NCC)(S)2	122.7550	0.973	2	122.7550	0.947	2	122.5825	0.401	11	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	N-3:S-1:S-1:	N(CC[6a]HH)(CC[5]HH)(CSS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(NCC)(S)2	N(CC[6a]HH)(CC[5]HH)(CSS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(NCC)(S)2	123.1810	0.000	1	123.1810	0.000	1	123.1810	0.000	1	121.0433	8.608	55	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-2:S-1:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(NC)(S)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(NC)(S)	121.7029	1.089	18	121.7029	1.186	18	121.7029	1.186	18	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-2:Se-1:	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(NCC)(NC)(Se)	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(NCC)(NC)(Se)	122.4625	2.775	4	122.4625	7.702	4	122.4625	7.702	4	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:H-1:	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	C(NCC)(OCu)(H)	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	C(NCC)(OCu)(H)	126.3115	5.693	2	126.3115	32.409	2	126.3115	32.409	2	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(CC3)(COO)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)(CC3)(COO)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(OC)(O)	113.6250	0.000	1	113.6250	0.000	1	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(CH3)(COO)	C(CCHO)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)(CH3)(COO)	C(CCHO)(NCC)(H)2	C(NCC)(OC)(O)	122.2713	2.883	3	122.2713	8.312	3	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(CH3)(COO)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(OH)(O)	N(CCHH)(CH3)(COO)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(OH)(O)	123.2300	0.309	4	123.2300	0.095	4	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(CHHS)(COO)	C(CH3)(NCC)(H)2	C(NCC)(OFe)(O)	N(CCHH)(CHHS)(COO)	C(CH3)(NCC)(H)2	C(NCC)(OFe)(O)	120.7065	0.596	2	120.7065	0.355	2	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)2(COO)	C(CB[5]CH)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)2(COO)	C(CB[5]CH)(NCC)(H)2	C(NCC)(OC)(O)	118.8950	0.000	1	118.8950	0.000	1	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)2(COO)	C(CCCH)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)2(COO)	C(CCCH)(NCC)(H)2	C(NCC)(OC)(O)	118.6330	0.000	1	118.6330	0.000	1	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)2(COO)	C(CCHH)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)2(COO)	C(CCHH)(NCC)(H)2	C(NCC)(OC)(O)	121.0589	2.745	12	121.0589	7.533	12	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)2(COO)	C(CCHO)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)2(COO)	C(CCHO)(NCC)(H)2	C(NCC)(OC)(O)	116.7470	0.000	1	116.7470	0.000	1	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(NCC)(OC)(O)	120.8340	2.869	16	120.8340	8.230	16	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)2(COO)	C(CHHN)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)2(COO)	C(CHHN)(NCC)(H)2	C(NCC)(OC)(O)	120.9325	4.598	2	120.9325	21.145	2	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)2(COO)	C(CHHS)(NCC)(H)2	C(NCC)(OC)(O)	N(CCHH)2(COO)	C(CHHS)(NCC)(H)2	C(NCC)(OC)(O)	119.7990	2.596	2	119.7990	6.742	2	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5,5]HH)(CCHH)(COO)	C(CC[5]HH)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[5,5]HH)(CCHH)(COO)	C(CC[5]HH)(NCC)(H)2	C(NCC)(OC)(O)	123.6540	0.000	1	123.6540	0.000	1	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]CH)(CCHH)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[5]CH)(CCHH)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(OC)(O)	119.6000	5.363	2	119.6000	28.759	2	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]HH)(CCHH)(COO)	C(CCHO)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[5]HH)(CCHH)(COO)	C(CCHO)(NCC)(H)2	C(NCC)(OC)(O)	123.4680	0.000	1	123.4680	0.000	1	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]HH)(CCHH)(COO)	C(CMnCH)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[5]HH)(CCHH)(COO)	C(CMnCH)(NCC)(H)2	C(NCC)(OC)(O)	125.0010	0.000	1	125.0010	0.000	1	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6]HH)(CCHH)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[6]HH)(CCHH)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(OC)(O)	117.0460	0.000	1	117.0460	0.000	1	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(CCHH)(COO)	C(CC[5,6]HH)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[6a]CH)(CCHH)(COO)	C(CC[5,6]HH)(NCC)(H)2	C(NCC)(OC)(O)	116.4440	0.000	1	116.4440	0.000	1	120.7957	8.986	52	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:O-1:	N(CCHH)2(COS)	C(CH3)(NCC)(H)2	C(NCC)(SIn)(O)	N(CCHH)2(COS)	C(CH3)(NCC)(H)2	C(NCC)(SIn)(O)	121.9515	1.012	2	121.9515	1.024	2	121.9515	1.024	2	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-1:	N(CCHH)2(CSS)	C(CCCH)(NCC)(H)2	C(NCC)(SS)(S)	N(CCHH)2(CSS)	C(CCCH)(NCC)(H)2	C(NCC)(SS)(S)	122.4197	2.730	4	122.4197	7.454	4	122.2215	2.583	47	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-1:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SS)(S)	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SS)(S)	122.2838	2.024	6	122.2838	4.097	6	122.2215	2.583	47	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-1:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SAs)(S)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SAs)(S)	121.8500	1.214	6	121.8500	1.475	6	122.2215	2.583	47	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-1:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SC)(S)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SC)(S)	122.5225	1.617	20	122.5225	2.613	20	122.2215	2.583	47	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-1:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SSe)(S)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SSe)(S)	121.7237	0.827	9	121.7237	0.684	9	122.2215	2.583	47	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-1:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SSn)(S)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SSn)(S)	121.9830	2.882	2	121.9830	8.307	2	122.2215	2.583	47	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[5,5]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5,5]HH)(CCHH)(COO)	C(C[5,5]N[5,5]C[5]2)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[5,5]HH)(CCHH)(COO)	C(C[5,5]N[5,5]C[5]2)(NCC)(H)2	C(NCC)(OC)(O)	118.5760	0.000	1	118.5760	0.000	1	118.5760	0.000	1	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	N-3:N-2:S-1:	N(CC[6a]HH)(CC[5]HH)(CNS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(NCC)(NC)(S)	N(CC[6a]HH)(CC[5]HH)(CNS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(NCC)(NC)(S)	121.3860	0.000	1	121.3860	0.000	1	121.3860	0.000	1	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]HH)(CCHH)(COO)	C(C[5]C[5]2Mn)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[5]HH)(CCHH)(COO)	C(C[5]C[5]2Mn)(NCC)(H)2	C(NCC)(OC)(O)	118.6140	0.000	1	118.6140	0.000	1	119.6655	2.211	2	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5]HH)(CCHH)(COO)	C(C[5]C[5]O[5]H)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[5]HH)(CCHH)(COO)	C(C[5]C[5]O[5]H)(NCC)(H)2	C(NCC)(OC)(O)	120.7170	0.000	1	120.7170	0.000	1	119.6655	2.211	2	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[6]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(NCC)(H)2	C(NCC)(OC)(O)	122.9050	0.000	1	122.9050	0.000	1	121.6523	3.966	3	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[6]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6]C[6]2H)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6]C[6]2H)(NCC)(H)2	C(NCC)(OC)(O)	122.6960	0.000	1	122.6960	0.000	1	121.6523	3.966	3	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[6]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6]S[6]2C)(NCC)(H)2	C(NCC)(OC)(O)	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6]S[6]2C)(NCC)(H)2	C(NCC)(OC)(O)	119.3560	0.000	1	119.3560	0.000	1	121.6523	3.966	3	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:S-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(SNOO)(COO)	C(CClHH)(NCS)(H)2	C(NCS)(OC)(O)	N(CCHH)(SNOO)(COO)	C(CClHH)(NCS)(H)2	C(NCS)(OC)(O)	121.9730	0.000	1	121.9730	0.000	1	121.9730	0.000	1	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:S-4:C-3:	C[5,6]-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CC[5,6]HH)(SCOO)(COO)	C(C[5,6]N[5a,6]C[5,6]N[5])(NCS)(H)2	C(NCS)(OC)(O)	N(CC[5,6]HH)(SCOO)(COO)	C(C[5,6]N[5a,6]C[5,6]N[5])(NCS)(H)2	C(NCS)(OC)(O)	116.8580	0.000	1	116.8580	0.000	1	116.8580	0.000	1	121.5365	6.033	134	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:N-2:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)(OFe)(NC)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)(OFe)(NC)	121.3735	0.743	8	121.3735	0.552	8	121.1942	0.960	12	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:N-2:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)(ONi)(NC)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)(ONi)(NC)	120.8355	1.405	4	120.8355	1.974	4	121.1942	0.960	12	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-2:	N(CCHH)2(COO)	C(CCCH)(NCC)(H)2	C(NCC)(OZn)2	N(CCHH)2(COO)	C(CCCH)(NCC)(H)2	C(NCC)(OZn)2	121.3015	0.095	2	121.3015	0.009	2	121.0543	0.423	12	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-2:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(NCC)(OAl)2	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(NCC)(OAl)2	121.1882	0.693	6	121.1882	0.480	6	121.0543	0.423	12	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-2:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(NCC)(OCo)2	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(NCC)(OCo)2	120.9940	0.000	1	120.9940	0.000	1	121.0543	0.423	12	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:O-2:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(NCC)(OMg)2	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(NCC)(OMg)2	120.6420	0.867	3	120.6420	0.752	3	121.0543	0.423	12	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(NCC)(SCu)(NC)	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(NCC)(SCu)(NC)	120.8685	1.590	2	120.8685	2.529	2	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(NCC)(SNi)(NC)	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(NCC)(SNi)(NC)	121.3485	3.320	2	121.3485	11.022	2	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(NCC)(SPd)(NC)	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(NCC)(SPd)(NC)	121.4640	3.059	2	121.4640	9.357	2	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(NCC)(SRe)(NC)	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(NCC)(SRe)(NC)	122.1607	2.514	4	122.1607	6.320	4	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(SNi)(NC)	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(SNi)(NC)	121.5897	1.675	4	121.5897	2.805	4	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(SPt)(NC)	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(SPt)(NC)	121.6755	2.836	6	121.6755	8.040	6	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(SRe)(NN)	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(SRe)(NN)	121.4036	2.200	10	121.4036	4.840	10	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SCd)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SCd)(NC)	121.9736	2.348	16	121.9736	5.511	16	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SCo)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SCo)(NC)	121.8893	1.721	12	121.8893	2.962	12	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SCu)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SCu)(NC)	121.6730	0.438	2	121.6730	0.192	2	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SFe)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SFe)(NC)	122.0298	1.900	8	122.0298	3.610	8	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SNi)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SNi)(NC)	121.8914	1.566	26	121.8914	2.454	26	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SNi)(NN)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SNi)(NN)	121.8250	0.540	2	121.8250	0.292	2	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SNi)(NP)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SNi)(NP)	121.8435	3.079	2	121.8435	9.483	2	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SPd)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SPd)(NC)	122.1047	1.070	6	122.1047	1.145	6	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SPd)(NN)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SPd)(NN)	121.6370	0.194	2	121.6370	0.038	2	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SPt)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SPt)(NC)	121.8690	1.768	34	121.8690	3.127	34	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SPt)(NN)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SPt)(NN)	121.3830	0.626	2	121.3830	0.392	2	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SRe)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SRe)(NC)	121.5718	1.597	30	121.5718	2.550	30	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SRu)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SRu)(NC)	122.4745	0.319	2	122.4745	0.102	2	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(STc)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(STc)(NC)	121.4370	1.072	2	121.4370	1.149	2	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SZn)(NC)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(SZn)(NC)	121.9081	1.819	16	121.9081	3.309	16	121.7944	3.089	192	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCCH)(CCHH)(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SFe)2	N(CCCH)(CCHH)(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SFe)2	119.8103	0.264	3	119.8103	0.070	3	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCCH)(CCHH)(CSS)	C(CHHN)(NCC)(H)2	C(NCC)(SSn)2	N(CCCH)(CCHH)(CSS)	C(CHHN)(NCC)(H)2	C(NCC)(SSn)2	119.3260	0.000	1	119.3260	0.000	1	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCCH)(CCHH)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SCd)2	N(CCCH)(CCHH)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SCd)2	120.7969	0.463	7	120.7969	0.214	7	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCCH)(CCHH)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SZn)2	N(CCCH)(CCHH)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SZn)2	120.3125	0.263	4	120.3125	0.069	4	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)(CH3)(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SCd)2	N(CCHH)(CH3)(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SCd)2	123.8510	0.484	2	123.8510	0.234	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)(CH3)(CSS)	C(CHHN)(NCC)(H)2	C(NCC)(SSn)2	N(CCHH)(CH3)(CSS)	C(CHHN)(NCC)(H)2	C(NCC)(SSn)2	122.0327	0.446	3	122.0327	0.199	3	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)(CH3)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SSn)2	N(CCHH)(CH3)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SSn)2	122.0500	0.729	3	122.0500	0.532	3	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)(CH3)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SZn)2	N(CCHH)(CH3)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SZn)2	122.2750	0.092	2	122.2750	0.008	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CCCH)(NCC)(H)2	C(NCC)(SCd)2	N(CCHH)2(CSS)	C(CCCH)(NCC)(H)2	C(NCC)(SCd)2	121.2432	0.544	6	121.2432	0.296	6	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SCa)2	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SCa)2	121.7293	0.931	4	121.7293	0.866	4	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SCd)2	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SCd)2	121.9897	0.459	3	121.9897	0.211	3	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SNi)2	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SNi)2	121.4300	0.000	1	121.4300	0.000	1	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SPt)2	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SPt)2	120.9870	0.772	2	120.9870	0.596	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SSn)2	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SSn)2	121.8483	0.512	6	121.8483	0.262	6	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SZn)2	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SZn)2	122.0913	0.767	12	122.0913	0.589	12	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SAg)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SAg)2	122.0095	1.118	2	122.0095	1.250	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SAu)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SAu)2	121.2766	0.405	7	121.2766	0.164	7	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SBi)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SBi)2	122.1456	0.451	8	122.1456	0.204	8	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SCd)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SCd)2	122.3664	0.400	10	122.3664	0.160	10	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SCm)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SCm)2	122.0657	0.502	6	122.0657	0.252	6	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SCo)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SCo)2	121.6352	0.978	6	121.6352	0.956	6	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SCr)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SCr)2	121.2285	0.243	2	121.2285	0.059	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SCu)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SCu)2	122.1430	1.199	4	122.1430	1.437	4	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SFe)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SFe)2	121.2733	0.508	6	121.2733	0.258	6	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SIr)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SIr)2	121.3390	0.517	3	121.3390	0.267	3	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SMo)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SMo)2	120.9672	1.126	18	120.9672	1.269	18	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SNi)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SNi)2	121.0194	0.688	14	121.0194	0.473	14	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SPd)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SPd)2	121.4131	0.451	8	121.4131	0.203	8	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SPt)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SPt)2	121.2933	1.080	4	121.2933	1.166	4	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SRe)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SRe)2	123.2755	1.596	2	123.2755	2.547	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SRh)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SRh)2	121.4125	0.159	2	121.4125	0.025	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SRu)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SRu)2	121.0880	0.581	14	121.0880	0.338	14	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SSn)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SSn)2	122.0454	0.694	10	122.0454	0.482	10	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(STc)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(STc)2	120.7020	0.045	2	120.7020	0.002	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(STe)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(STe)2	121.9642	0.650	6	121.9642	0.423	6	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SZn)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(NCC)(SZn)2	121.9329	0.988	8	121.9329	0.975	8	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CHHN)(NCC)(H)2	C(NCC)(SNi)2	N(CCHH)2(CSS)	C(CHHN)(NCC)(H)2	C(NCC)(SNi)2	121.1375	0.368	2	121.1375	0.136	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SCd)2	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SCd)2	121.7503	0.591	7	121.7503	0.349	7	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SCu)2	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SCu)2	119.8080	0.448	2	119.8080	0.201	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SRu)2	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SRu)2	119.8930	1.293	2	119.8930	1.671	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SZn)2	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(SZn)2	120.4560	0.426	2	120.4560	0.181	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)(CCHH)(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SSn)2	N(CC[6a]HH)(CCHH)(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SSn)2	121.8770	0.000	1	121.8770	0.000	1	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)(CCHH)(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SZn)2	N(CC[6a]HH)(CCHH)(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(SZn)2	121.3825	0.230	2	121.3825	0.053	2	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)(CCHH)(CSS)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(SPb)2	N(CC[6a]HH)(CCHH)(CSS)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(SPb)2	122.5100	0.000	1	122.5100	0.000	1	121.5116	0.864	220	121.6148	1.859	436	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CH3)(CCH)	C(CC[6a]HH)(NCC)(H)2	C(CCC)(NCC)(H)	N(CCHH)(CH3)(CCH)	C(CC[6a]HH)(NCC)(H)2	C(CCC)(NCC)(H)	122.0830	0.000	1	122.0830	0.000	1	121.1665	4.993	38	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CH3)(CCH)	C(CC[6a]HH)(NCC)(H)2	C(CCH)(NCC)(H)	N(CCHH)(CH3)(CCH)	C(CC[6a]HH)(NCC)(H)2	C(CCH)(NCC)(H)	120.6060	0.000	1	120.6060	0.000	1	121.1665	4.993	38	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(CCH)	C(CCHH)(NCC)(H)2	C(CCN)(NCC)(H)	N(CCHH)2(CCH)	C(CCHH)(NCC)(H)2	C(CCN)(NCC)(H)	117.2647	1.060	3	117.2647	1.124	3	121.1665	4.993	38	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CCH)(NCC)(H)	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CCH)(NCC)(H)	121.3083	1.332	12	121.3083	1.775	12	121.1665	4.993	38	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CCN)(NCC)(H)	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CCN)(NCC)(H)	122.9145	2.840	2	122.9145	8.068	2	121.1665	4.993	38	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CC[5a]H)(NCC)(H)	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CC[5a]H)(NCC)(H)	120.5618	0.821	4	120.5618	0.675	4	121.1665	4.993	38	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CC[6]H)(NCC)(H)	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CC[6]H)(NCC)(H)	121.5077	1.672	6	121.5077	2.795	6	121.1665	4.993	38	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CHS)(NCC)(H)	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CHS)(NCC)(H)	121.2475	1.406	4	121.2475	1.977	4	121.1665	4.993	38	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CSS)(NCC)(H)	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CSS)(NCC)(H)	120.8485	7.602	2	120.8485	57.792	2	121.1665	4.993	38	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	C(CCN)(NCC)(H)	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	C(CCN)(NCC)(H)	123.4457	1.419	3	123.4457	2.014	3	121.1665	4.993	38	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CCCH)(NCC)(H)2	C(CCH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CCCH)(NCC)(H)2	C(CCH)(NCC)(O)	121.0255	0.504	2	121.0255	0.254	2	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	119.3110	0.000	1	119.3110	0.000	1	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(CCHH)(NCC)(H)2	C(CCH)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(CCHH)(NCC)(H)2	C(CCH)(NCC)(O)	123.9785	1.596	4	123.9785	2.547	4	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	120.1757	0.308	3	120.1757	0.095	3	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(CH3)(NCC)(H)2	C(CC[6a]O)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(CH3)(NCC)(H)2	C(CC[6a]O)(NCC)(O)	122.3865	1.095	2	122.3865	1.200	2	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCH)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCH)(NCC)(O)	121.3268	3.053	4	121.3268	9.319	4	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCN)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCN)(NCC)(O)	121.3872	2.720	12	121.3872	7.400	12	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[5,6]O)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[5,6]O)(NCC)(O)	121.0095	4.109	2	121.0095	16.884	2	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[5a]O)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[5a]O)(NCC)(O)	121.1960	2.424	2	121.1960	5.876	2	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6]H)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6]H)(NCC)(O)	121.6330	4.183	4	121.6330	17.500	4	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	121.3945	4.344	2	121.3945	18.868	2	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	122.4025	0.220	2	122.4025	0.048	2	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CC[6a]C)(NCC)(O)	120.1080	0.000	1	120.1080	0.000	1	121.5408	6.350	41	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:S-1:	N(CCHH)(CH3)(CCS)	C(CCHH)(NCC)(H)2	C(CNS)(NCC)(S)	N(CCHH)(CH3)(CCS)	C(CCHH)(NCC)(H)2	C(CNS)(NCC)(S)	119.7450	0.000	1	119.7450	0.000	1	119.7450	0.000	1	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:Se-1:	N(CCHH)2(CSeC)	C(CH3)(NCC)(H)2	C(CC[6a]O)(NCC)(Se)	N(CCHH)2(CSeC)	C(CH3)(NCC)(H)2	C(CC[6a]O)(NCC)(Se)	122.1028	0.658	8	122.1028	0.433	8	122.1028	0.433	8	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:H-1:	N(CCCH)(CCHH)(CHN)	C(CCHH)(NCC)(H)2	C(NCC)2(H)	N(CCCH)(CCHH)(CHN)	C(CCHH)(NCC)(H)2	C(NCC)2(H)	123.9398	1.676	4	123.9398	2.811	4	125.3104	11.501	5	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(CHN)	C(CCHH)(NCC)(H)2	C(NCC)2(H)	N(CC[6a]HH)(CCHH)(CHN)	C(CCHH)(NCC)(H)2	C(NCC)2(H)	130.7930	0.000	1	130.7930	0.000	1	125.3104	11.501	5	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CH3)(CNO)	C(CCHH)(NCC)(H)2	C(NCC)2(O)	N(CCHH)(CH3)(CNO)	C(CCHH)(NCC)(H)2	C(NCC)2(O)	119.0875	0.216	2	119.0875	0.047	2	120.4512	12.654	30	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)2(CNO)	C(CCHH)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	N(CCHH)2(CNO)	C(CCHH)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	121.6640	4.168	4	121.6640	17.372	4	120.4512	12.654	30	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)(NCH)(O)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)(NCH)(O)	121.0442	3.450	6	121.0442	11.900	6	120.4512	12.654	30	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NC[5a]H)(NCC)(O)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NC[5a]H)(NCC)(O)	120.2155	4.493	4	120.2155	20.183	4	120.4512	12.654	30	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NC[6a]C)(NCC)(O)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NC[6a]C)(NCC)(O)	121.1190	5.452	2	121.1190	29.722	2	120.4512	12.654	30	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)2(CNO)	C(CHHN)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	N(CCHH)2(CNO)	C(CHHN)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	121.4460	4.722	2	121.4460	22.298	2	120.4512	12.654	30	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)2(CNO)	C(CHHO)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	N(CCHH)2(CNO)	C(CHHO)(NCC)(H)2	C(NC[6a]H)(NCC)(O)	119.9150	4.678	2	119.9150	21.886	2	120.4512	12.654	30	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)2(CNO)	C(CHHS)(NCC)(H)2	C(NCC)(NCH)(O)	N(CCHH)2(CNO)	C(CHHS)(NCC)(H)2	C(NCC)(NCH)(O)	120.4578	4.011	6	120.4578	16.086	6	120.4512	12.654	30	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CErNO)(CCHH)(CNO)	C(CCHH)(NCC)(H)2	C(NC[6]Er)(NCC)(O)	N(CErNO)(CCHH)(CNO)	C(CCHH)(NCC)(H)2	C(NC[6]Er)(NCC)(O)	116.9355	0.549	2	116.9355	0.302	2	120.4512	12.654	30	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CH3)(CNS)	C(CCHO)(NCC)(H)2	C(NC[6a]H)(NCC)(S)	N(CCHH)(CH3)(CNS)	C(CCHO)(NCC)(H)2	C(NC[6a]H)(NCC)(S)	124.0070	0.000	1	124.0070	0.000	1	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CH3)(CNS)	C(CH3)(NCC)(H)2	C(NCC)(NCH)(S)	N(CCHH)(CH3)(CNS)	C(CH3)(NCC)(H)2	C(NCC)(NCH)(S)	121.7510	0.000	1	121.7510	0.000	1	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CH3)(CNS)	C(CHHO)(NCC)(H)2	C(NCC)(NCH)(S)	N(CCHH)(CH3)(CNS)	C(CHHO)(NCC)(H)2	C(NCC)(NCH)(S)	124.1130	0.000	1	124.1130	0.000	1	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(NCC)(NCH)(S)	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(NCC)(NCH)(S)	122.1405	2.945	2	122.1405	8.674	2	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(NCH)(S)	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(NCH)(S)	122.1818	1.748	14	122.1818	3.056	14	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(NHN)(S)	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(NHN)(S)	120.3935	0.521	2	120.3935	0.272	2	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(NCH)(S)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NCC)(NCH)(S)	122.0608	1.888	29	122.0608	3.564	29	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NC[6a]H)(NCC)(S)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(NC[6a]H)(NCC)(S)	122.4745	1.361	2	122.4745	1.853	2	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	C(NCC)(NCH)(S)	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	C(NCC)(NCH)(S)	122.7914	1.362	9	122.7914	1.855	9	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	C(NCC)(NHH)(S)	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	C(NCC)(NHH)(S)	121.8530	0.085	2	121.8530	0.007	2	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	C(NC[6a]H)(NCC)(S)	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	C(NC[6a]H)(NCC)(S)	122.4852	0.868	12	122.4852	0.754	12	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)2(CNS)	C(CHHS)(NCC)(H)2	C(NCC)(NCH)(S)	N(CCHH)2(CNS)	C(CHHS)(NCC)(H)2	C(NCC)(NCH)(S)	121.6005	2.614	2	121.6005	6.834	2	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CC[6a]HH)(CCHH)(CNS)	C(CHHN)(NCC)(H)2	C(NC[6a]H)(NCC)(S)	N(CC[6a]HH)(CCHH)(CNS)	C(CHHN)(NCC)(H)2	C(NC[6a]H)(NCC)(S)	122.8850	0.000	1	122.8850	0.000	1	122.2427	2.598	78	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:Se-1:	N(CCHH)2(CSeN)	C(CCCH)(NCC)(H)2	C(NCC)(NCH)(Se)	N(CCHH)2(CSeN)	C(CCCH)(NCC)(H)2	C(NCC)(NCH)(Se)	121.9890	2.841	2	121.9890	8.072	2	122.6063	2.273	16	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:Se-1:	N(CCHH)2(CSeN)	C(CCHH)(NCC)(H)2	C(NCC)(NCH)(Se)	N(CCHH)2(CSeN)	C(CCHH)(NCC)(H)2	C(NCC)(NCH)(Se)	122.8530	1.475	4	122.8530	2.175	4	122.6063	2.273	16	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:Se-1:	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(NCC)(NCH)(Se)	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(NCC)(NCH)(Se)	122.5819	1.619	8	122.5819	2.620	8	122.6063	2.273	16	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:Se-1:	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(NC[6]H)(NCC)(Se)	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(NC[6]H)(NCC)(Se)	122.8280	0.226	2	122.8280	0.051	2	122.6063	2.273	16	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6]-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CC[6]HH)(CCO)	C(C[6]C[6]2H)(NCC)(H)2	C(CC[6]Cl)(NCC)(O)	N(CC[6a]HH)(CC[6]HH)(CCO)	C(C[6]C[6]2H)(NCC)(H)2	C(CC[6]Cl)(NCC)(O)	122.3930	0.000	1	122.3930	0.000	1	122.3930	0.000	1	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:S-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(SCOO)(CCH)	C(CC3)(NCS)(H)2	C(CN[5]O)(NCS)(H)	N(CCHH)(SCOO)(CCH)	C(CC3)(NCS)(H)2	C(CN[5]O)(NCS)(H)	118.0915	5.853	2	118.0915	34.254	2	118.0915	34.254	2	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	P-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(PC[6a]2Pd)(CCHH)(CNO)	C(CH3)(NCP)(H)2	C(NCP)2(O)	N(PC[6a]2Pd)(CCHH)(CNO)	C(CH3)(NCP)(H)2	C(NCP)2(O)	112.9620	0.000	1	112.9620	0.000	1	113.5373	1.925	3	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	P-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(PC[6a]2Pt)(CCHH)(CNO)	C(CH3)(NCP)(H)2	C(NCP)2(O)	N(PC[6a]2Pt)(CCHH)(CNO)	C(CH3)(NCP)(H)2	C(NCP)2(O)	113.8250	1.831	2	113.8250	3.354	2	113.5373	1.925	3	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:Br-1:	N(SC[6a]OO)(CCHH)(CBrC)	C(CBrHH)(NCS)(H)2	C(CC[6a]Br)(NCS)(Br)	N(SC[6a]OO)(CCHH)(CBrC)	C(CBrHH)(NCS)(H)2	C(CC[6a]Br)(NCS)(Br)	117.8740	0.000	1	117.8740	0.000	1	117.8740	0.000	1	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CC3)(NCS)(H)2	C(CC[6a]O)(NCS)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CC3)(NCS)(H)2	C(CC[6a]O)(NCS)(H)	118.8150	0.000	1	118.8150	0.000	1	120.0675	4.116	6	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CCHH)(NCS)(H)2	C(CHN)(NCS)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CCHH)(NCS)(H)2	C(CHN)(NCS)(H)	120.9040	0.000	1	120.9040	0.000	1	120.0675	4.116	6	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CC[3,6]HH)(NCS)(H)2	C(CC[3]H)(NCS)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CC[3,6]HH)(NCS)(H)2	C(CC[3]H)(NCS)(H)	118.1870	0.000	1	118.1870	0.000	1	120.0675	4.116	6	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	C(CC[5a]C)(NCS)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	C(CC[5a]C)(NCS)(H)	121.8680	0.000	1	121.8680	0.000	1	120.0675	4.116	6	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	C(CC[5a]C[6a])(NCS)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	C(CC[5a]C[6a])(NCS)(H)	117.9270	0.000	1	117.9270	0.000	1	120.0675	4.116	6	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CHHN)(NCS)(H)2	C(CC[6a]C)(NCS)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CHHN)(NCS)(H)2	C(CC[6a]C)(NCS)(H)	122.7040	0.000	1	122.7040	0.000	1	120.0675	4.116	6	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(SC[6a]OO)(CCHH)(CCO)	C(CHHO)(NCS)(H)2	C(CC[5]C)(NCS)(O)	N(SC[6a]OO)(CCHH)(CCO)	C(CHHO)(NCS)(H)2	C(CC[5]C)(NCS)(O)	116.6050	0.000	1	116.6050	0.000	1	116.6050	0.000	1	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C[3]-4:N-3:H-1:H-1:	C-3:N-3:O-1:	N(SC[6a]OO)(CC[3]HH)(CCO)	C(C[3]C[3]O[3]H)(NCS)(H)2	C(CC[6a]O)(NCS)(O)	N(SC[6a]OO)(CC[3]HH)(CCO)	C(C[3]C[3]O[3]H)(NCS)(H)2	C(CC[6a]O)(NCS)(O)	116.2520	0.000	1	116.2520	0.000	1	116.2520	0.000	1	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C[4]-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	C(CCH)(NCS)(H)	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	C(CCH)(NCS)(H)	120.8160	0.000	1	120.8160	0.000	1	120.8160	0.000	1	121.5104	6.973	233	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:C-2:	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	C(CCH)(NCC)(CN)	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	C(CCH)(NCC)(CN)	122.2300	0.174	2	122.2300	0.030	2	122.2300	0.030	2	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:N-2:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CCH)(NCC)(NS)	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CCH)(NCC)(NS)	121.9585	1.841	4	121.9585	3.391	4	121.9585	3.391	4	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:O-2:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCN)(NCC)(OPt)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCN)(NCC)(OPt)	121.5384	2.717	8	121.5384	7.382	8	121.5384	7.382	8	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:S-2:	N(CCHH)(CH3)(CCS)	C(CCHH)(NCC)(H)2	C(CNS)(NCC)(SI)	N(CCHH)(CH3)(CCS)	C(CCHH)(NCC)(H)2	C(CNS)(NCC)(SI)	118.8250	0.000	1	118.8250	0.000	1	120.9282	0.909	13	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:S-2:	N(CCHH)2(CCS)	C(CCHH)(NCC)(H)2	C(CNS)(NCC)(SPt)	N(CCHH)2(CCS)	C(CCHH)(NCC)(H)2	C(CNS)(NCC)(SPt)	121.2203	0.650	6	121.2203	0.422	6	120.9282	0.909	13	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:S-2:	N(CCHH)2(CCS)	C(CH3)(NCC)(H)2	C(CNS)(NCC)(SPt)	N(CCHH)2(CCS)	C(CH3)(NCC)(H)2	C(CNS)(NCC)(SPt)	120.9865	0.876	6	120.9865	0.768	6	120.9282	0.909	13	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NC[6a]H)(NCC)(NC)	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NC[6a]H)(NCC)(NC)	122.0745	3.606	2	122.0745	13.000	2	121.7693	1.909	14	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NPtH)(NCC)(NC)	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NPtH)(NCC)(NC)	121.7184	1.027	12	121.7184	1.054	12	121.7693	1.909	14	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-2:	N(CCHH)2(CNO)	C(CCCH)(NCC)(H)2	C(NCC)2(OU)	N(CCHH)2(CNO)	C(CCCH)(NCC)(H)2	C(NCC)2(OU)	120.5730	3.209	2	120.5730	10.297	2	121.0153	7.166	6	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-2:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)2(OMo)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)2(OMo)	121.2365	2.884	4	121.2365	8.316	4	121.0153	7.166	6	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CH3)(CNS)	C(CHHN)(NCC)(H)2	C(NCC)(NCH)(SPt)	N(CCHH)(CH3)(CNS)	C(CHHN)(NCC)(H)2	C(NCC)(NCH)(SPt)	122.5698	1.342	6	122.5698	1.802	6	122.2066	2.220	8	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(NHN)(SRe)	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(NHN)(SRe)	121.1170	1.834	2	121.1170	3.364	2	122.2066	2.220	8	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	O-3:N-3:O-2:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OMg2)(NCC)(OMg)	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OMg2)(NCC)(OMg)	120.0980	0.853	2	120.0980	0.727	2	120.0980	0.727	2	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	S-3:N-3:S-2:	N(CCCH)(CCHH)(CSS)	C(CHHO)(NCC)(H)2	C(SCd2)(NCC)(SCd)	N(CCCH)(CCHH)(CSS)	C(CHHO)(NCC)(H)2	C(SCd2)(NCC)(SCd)	120.4880	0.000	1	120.4880	0.000	1	121.9859	2.097	17	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	S-3:N-3:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SAg2)(NCC)(SAg)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SAg2)(NCC)(SAg)	122.5740	0.915	2	122.5740	0.837	2	121.9859	2.097	17	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	S-3:N-3:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SCu2)(NCC)(SCu)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SCu2)(NCC)(SCu)	122.3690	0.338	2	122.3690	0.114	2	121.9859	2.097	17	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	S-3:N-3:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SIr2)(NCC)(SIr)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SIr2)(NCC)(SIr)	121.5575	0.900	4	121.5575	0.811	4	121.9859	2.097	17	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	S-3:N-3:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SOs2)(NCC)(SOs)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SOs2)(NCC)(SOs)	122.4673	2.799	4	122.4673	7.837	4	121.9859	2.097	17	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	S-3:N-3:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(STc2)(NCC)(STc)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(STc2)(NCC)(STc)	121.4220	0.315	2	121.4220	0.099	2	121.9859	2.097	17	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	S-3:N-3:S-2:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SZn2)(NCC)(SZn)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(SZn2)(NCC)(SZn)	122.2220	0.962	2	122.2220	0.925	2	121.9859	2.097	17	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	S-3:N-3:S-2:	N(CC[5]HH)(CH3)(CSS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(SAg2)(NCC)(SAg)	N(CC[5]HH)(CH3)(CSS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(SAg2)(NCC)(SAg)	122.6280	0.000	1	122.6280	0.000	1	122.6280	0.000	1	121.6236	2.755	75	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CCHH)(CH3)(CCC)	C(CCHH)(NCC)(H)2	C(CCH)2(NCC)	N(CCHH)(CH3)(CCC)	C(CCHH)(NCC)(H)2	C(CCH)2(NCC)	120.6070	0.000	1	120.6070	0.000	1	115.3187	20.984	3	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	C(CCrO)(CHN)(NCC)	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	C(CCrO)(CHN)(NCC)	112.6745	0.132	2	112.6745	0.017	2	115.3187	20.984	3	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CClN)(NFeO)(NCC)	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CClN)(NFeO)(NCC)	120.3515	0.473	2	120.3515	0.224	2	121.9861	2.494	32	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CSS)(NCC)2	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CSS)(NCC)2	122.2206	1.534	28	122.2206	2.352	28	121.9861	2.494	32	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CC[6a]HH)(CCHH)(CCN)	C(CH3)(NCC)(H)2	C(CCN)(NCC)2	N(CC[6a]HH)(CCHH)(CCN)	C(CH3)(NCC)(H)2	C(CCN)(NCC)2	121.1330	0.000	1	121.1330	0.000	1	121.9861	2.494	32	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CC[6a]HH)(CCHH)(CCN)	C(CH3)(NCC)(H)2	C(CHN)(NCC)(NCH)	N(CC[6a]HH)(CCHH)(CCN)	C(CH3)(NCC)(H)2	C(CHN)(NCC)(NCH)	119.5420	0.000	1	119.5420	0.000	1	121.9861	2.494	32	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)(CH3)(CNN)	C(CCHH)(NCC)(H)2	C(NCC)3	N(CCHH)(CH3)(CNN)	C(CCHH)(NCC)(H)2	C(NCC)3	122.0460	0.683	3	122.0460	0.466	3	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(CCHH)(NCC)(H)2	C(NCC)3	N(CCHH)2(CNN)	C(CCHH)(NCC)(H)2	C(NCC)3	121.0383	0.672	3	121.0383	0.451	3	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NAg2)(NCC)2	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NAg2)(NCC)2	116.1550	2.537	2	116.1550	6.437	2	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NCC)3	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NCC)3	121.0002	0.423	15	121.0002	0.179	15	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NC[6]Zn)2(NCC)	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NC[6]Zn)2(NCC)	120.7000	1.100	2	120.7000	1.211	2	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NC[6a]Al)(NC[6]C)(NCC)	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NC[6a]Al)(NC[6]C)(NCC)	121.3095	1.460	2	121.3095	2.132	2	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NC[6a]Al)(NC[6a]C)(NCC)	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NC[6a]Al)(NC[6a]C)(NCC)	122.0965	1.744	2	122.0965	3.043	2	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NC[6a]C)(NPtH)(NCC)	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NC[6a]C)(NPtH)(NCC)	121.7860	1.633	2	121.7860	2.668	2	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NCu2)(NCC)2	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NCu2)(NCC)2	117.4034	0.914	10	117.4034	0.836	10	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NMnH)(NCC)2	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NMnH)(NCC)2	119.7703	2.169	8	119.7703	4.706	8	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NZn2)(NCC)2	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NZn2)(NCC)2	119.8577	1.706	8	119.8577	2.912	8	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)(CCHH)(CNN)	C(CCHH)(NCC)(H)2	C(NCC)3	N(CC[6a]HH)(CCHH)(CNN)	C(CCHH)(NCC)(H)2	C(NCC)3	120.4200	0.000	1	120.4200	0.000	1	119.9970	4.014	58	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	O-3:O-3:N-3:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OMg2)2(NCC)	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(OMg2)2(NCC)	121.4210	0.000	1	121.4210	0.000	1	121.4210	0.000	1	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	S-3:S-3:N-3:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(SCu2)2(NCC)	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(SCu2)2(NCC)	122.3137	0.817	14	122.3137	0.667	14	122.3137	0.667	14	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:C-3:N-3:	N(SC[6a]OO)(CCHH)(CCC)	C(CCHH)(NCS)(H)2	C(CCH)(CCO)(NCS)	N(SC[6a]OO)(CCHH)(CCC)	C(CCHH)(NCS)(H)2	C(CCH)(CCO)(NCS)	118.1660	0.000	1	118.1660	0.000	1	118.1660	0.000	1	120.7460	5.263	109	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:4:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:C-4:N-3:	N(CCCH)(CCHH)(CCC)	C(CH3)(NCC)(H)2	C(CC[6]H)(CH3)(NCC)	N(CCCH)(CCHH)(CCC)	C(CH3)(NCC)(H)2	C(CC[6]H)(CH3)(NCC)	119.7620	0.000	2	119.7620	0.000	2	119.7620	0.000	2	121.7938	2.005	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:4:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:C-4:N-3:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(NB[3x3,3x5,12x6]H)(CH3)(NCC)	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(NB[3x3,3x5,12x6]H)(CH3)(NCC)	122.5785	0.455	2	122.5785	0.207	2	122.4710	0.606	6	121.7938	2.005	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:4:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:C-4:N-3:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(NPtH)(CH3)(NCC)	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(NPtH)(CH3)(NCC)	122.1720	0.840	2	122.1720	0.706	2	122.4710	0.606	6	121.7938	2.005	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:4:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:C-4:N-3:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(NTiH)(CH3)(NCC)	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(NTiH)(CH3)(NCC)	122.6625	1.357	2	122.6625	1.841	2	122.4710	0.606	6	121.7938	2.005	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CCHH)(CC3)(CCH)	C(CCHH)(NCC)(H)2	C(CBCH)(NCC)(H)	N(CCHH)(CC3)(CCH)	C(CCHH)(NCC)(H)2	C(CBCH)(NCC)(H)	118.2600	0.000	1	118.2600	0.000	1	120.5560	9.588	5	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CIr2H)(NCC)(H)	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CIr2H)(NCC)(H)	120.7440	2.201	2	120.7440	4.842	2	120.5560	9.588	5	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	C(CCHH)(NCC)(H)	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	C(CCHH)(NCC)(H)	121.5160	5.131	2	121.5160	26.325	2	120.5560	9.588	5	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CCCH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CCCH)(NCC)(H)2	C(CCHH)(NCC)(O)	117.0670	0.000	1	117.0670	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CCCH)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CCCH)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	123.7590	0.000	1	123.7590	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	122.5115	0.470	2	122.5115	0.221	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	122.6980	0.255	2	122.6980	0.065	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(CCHH)(NCC)(H)2	C(CC[6]CH)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(CCHH)(NCC)(H)2	C(CC[6]CH)(NCC)(O)	123.9980	0.000	1	123.9980	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(CHHN)(NCC)(H)2	C(CClHH)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(CHHN)(NCC)(H)2	C(CClHH)(NCC)(O)	118.4190	0.000	1	118.4190	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CH3)(CCO)	C(CHHO)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)(CH3)(CCO)	C(CHHO)(NCC)(H)2	C(CCHH)(NCC)(O)	118.1940	0.000	1	118.1940	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CHHO)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)(CHHO)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	123.1640	0.000	1	123.1640	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCCH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)2(CCO)	C(CCCH)(NCC)(H)2	C(CCHH)(NCC)(O)	120.5400	4.494	2	120.5400	20.199	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCCH)(NCC)(H)2	C(CCHP)(NCC)(O)	N(CCHH)2(CCO)	C(CCCH)(NCC)(H)2	C(CCHP)(NCC)(O)	120.1420	5.163	2	120.1420	26.660	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCCH)(NCC)(H)2	C(CHHS)(NCC)(O)	N(CCHH)2(CCO)	C(CCCH)(NCC)(H)2	C(CHHS)(NCC)(O)	121.9408	3.475	4	121.9408	12.079	4	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCCO)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CCCO)(NCC)(H)2	C(CH3)(NCC)(O)	119.2060	0.000	1	119.2060	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	121.9478	1.848	13	121.9478	3.416	13	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CC[5]HH)(NCC)(O)	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CC[5]HH)(NCC)(O)	121.4615	5.745	2	121.4615	33.008	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	120.1998	0.930	5	120.1998	0.866	5	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CHHO)(NCC)(O)	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CHHO)(NCC)(O)	124.4395	0.524	2	124.4395	0.275	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCHN)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CCHN)(NCC)(H)2	C(CH3)(NCC)(O)	118.6580	4.460	2	118.6580	19.895	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CCHO)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)2(CCO)	C(CCHO)(NCC)(H)2	C(CCHH)(NCC)(O)	117.7290	0.000	1	117.7290	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CC[5]HH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CC[5]HH)(NCC)(H)2	C(CH3)(NCC)(O)	121.9700	0.000	1	121.9700	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CC[5a]HH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CC[5a]HH)(NCC)(H)2	C(CH3)(NCC)(O)	124.5155	0.145	2	124.5155	0.021	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CC[6]HO)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)2(CCO)	C(CC[6]HO)(NCC)(H)2	C(CCHH)(NCC)(O)	118.9110	0.000	1	118.9110	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CC[6a]CC)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)2(CCO)	C(CC[6a]CC)(NCC)(H)2	C(CCHH)(NCC)(O)	118.9170	0.000	1	118.9170	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CC[6a]CH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)2(CCO)	C(CC[6a]CH)(NCC)(H)2	C(CCHH)(NCC)(O)	119.6330	0.770	3	119.6330	0.593	3	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	N(CCHH)2(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CC[6a]HH)(NCC)(O)	121.0712	0.743	5	121.0712	0.552	5	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCCH)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCCH)(NCC)(O)	122.1745	6.227	2	122.1745	38.782	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCCN)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCCN)(NCC)(O)	122.0800	8.391	2	122.0800	70.401	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCFF)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCFF)(NCC)(O)	122.4915	7.343	2	122.4915	53.924	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCHH)(NCC)(O)	121.6877	3.410	8	121.6877	11.630	8	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCHN)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCHN)(NCC)(O)	121.7862	3.044	26	121.7862	9.267	26	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCHO)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCHO)(NCC)(O)	121.6863	5.490	4	121.6863	30.136	4	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCHP)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CCHP)(NCC)(O)	121.7620	5.150	4	121.7620	26.523	4	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[5]HO)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[5]HO)(NCC)(O)	121.6105	3.249	2	121.6105	10.557	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6]FF)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6]FF)(NCC)(O)	122.3855	6.570	2	122.3855	43.161	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6]HP)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6]HP)(NCC)(O)	122.0631	4.310	8	122.0631	18.576	8	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6a]2H)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6a]2H)(NCC)(O)	121.4483	3.701	4	121.4483	13.697	4	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6a]CH)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CC[6a]CH)(NCC)(O)	121.9470	5.583	2	121.9470	31.173	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(O)	124.2410	0.000	1	124.2410	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CHHN)(NCC)(O)	121.6602	3.104	4	121.6602	9.638	4	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CHHO)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CHHO)(NCC)(O)	121.5040	3.511	12	121.5040	12.329	12	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CHHS)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CHHS)(NCC)(O)	121.6075	4.764	2	121.6075	22.694	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CMoCH)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CMoCH)(NCC)(O)	121.7105	3.443	2	121.7105	11.854	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CN[3x6]HH)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CN[3x6]HH)(NCC)(O)	121.6865	4.990	2	121.6865	24.901	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CN[5]CH)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CN[5]CH)(NCC)(O)	122.1290	3.939	4	122.1290	15.516	4	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CN[5]HH)(NCC)(O)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CN[5]HH)(NCC)(O)	121.3586	3.612	10	121.3586	13.049	10	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(O)	117.8948	0.392	5	117.8948	0.154	5	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CHHN)(NCC)(H)2	C(CHHO)(NCC)(O)	N(CCHH)2(CCO)	C(CHHN)(NCC)(H)2	C(CHHO)(NCC)(O)	121.3708	3.981	4	121.3708	15.846	4	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CCHN)(NCC)(O)	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CCHN)(NCC)(O)	121.5080	5.762	2	121.5080	33.195	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CH3)(NCC)(O)	121.3750	5.264	2	121.3750	27.707	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CHHN)(NCC)(O)	121.6352	3.005	37	121.6352	9.030	37	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(O)	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(O)	117.7910	0.221	2	117.7910	0.049	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CN[5]HH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CN[5]HH)(NCC)(H)2	C(CH3)(NCC)(O)	118.0620	0.000	1	118.0620	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CN[6]HH)(NCC)(H)2	C(CBrHH)(NCC)(O)	N(CCHH)2(CCO)	C(CN[6]HH)(NCC)(H)2	C(CBrHH)(NCC)(O)	124.1830	0.000	1	124.1830	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CN[6]HH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CN[6]HH)(NCC)(H)2	C(CH3)(NCC)(O)	119.6680	0.000	1	119.6680	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CS[6]HH)(NCC)(H)2	C(CBrHH)(NCC)(O)	N(CCHH)2(CCO)	C(CS[6]HH)(NCC)(H)2	C(CBrHH)(NCC)(O)	116.8710	0.000	1	116.8710	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[5]HH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	121.8710	0.000	1	121.8710	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCHH)(CCO)	C(CCNN)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[5]HH)(CCHH)(CCO)	C(CCNN)(NCC)(H)2	C(CH3)(NCC)(O)	116.6238	0.853	4	116.6238	0.727	4	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCHH)(CCO)	C(CC[5a]HH)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[5]HH)(CCHH)(CCO)	C(CC[5a]HH)(NCC)(H)2	C(CF3)(NCC)(O)	124.9580	0.000	1	124.9580	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCHH)(CCO)	C(CMnCH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[5]HH)(CCHH)(CCO)	C(CMnCH)(NCC)(H)2	C(CH3)(NCC)(O)	124.4580	0.000	1	124.4580	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[6]CH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	121.8775	0.139	2	121.8775	0.019	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[6]HH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	122.1750	0.000	1	122.1750	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]2H)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(O)	116.8350	0.000	1	116.8350	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(O)	121.6977	0.392	3	121.6977	0.153	3	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CF3)(NCC)(O)	124.8380	0.395	2	124.8380	0.156	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(O)	116.7455	1.449	2	116.7455	2.099	2	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CC[5]HH)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CC[5]HH)(NCC)(H)2	C(CF3)(NCC)(O)	125.2560	0.000	1	125.2560	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCHH)(CCO)	C(CC[5a]HH)(NCC)(H)2	C(CC[5a]CH)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CC[5a]HH)(NCC)(H)2	C(CC[5a]CH)(NCC)(O)	116.0480	0.000	1	116.0480	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CC3)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CC3)(NCC)(H)2	C(CF3)(NCC)(O)	117.1900	0.000	1	117.1900	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(O)	120.1100	0.000	1	120.1100	0.000	1	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CHHN)(NCC)(H)2	C(CHHO)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CHHN)(NCC)(H)2	C(CHHO)(NCC)(O)	123.3127	2.547	6	123.3127	6.488	6	121.3727	10.544	244	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-4:N-3:O-1:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCCH)(NCC)(O)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCCH)(NCC)(O)	121.9175	8.582	2	121.9175	73.653	2	121.9175	73.653	2	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5,5a]O[5]C)(NCC)(H)2	C(CF3)(NCC)(O)	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5,5a]O[5]C)(NCC)(H)2	C(CF3)(NCC)(O)	116.5960	0.000	1	116.5960	0.000	1	121.4592	10.540	11	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5,6a]C[5]C)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5,6a]C[5]C)(NCC)(H)2	C(CCHH)(NCC)(O)	119.0770	0.000	1	119.0770	0.000	1	121.4592	10.540	11	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(NCC)(H)2	C(CH3)(NCC)(O)	119.0330	1.346	2	119.0330	1.813	2	121.4592	10.540	11	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[5]HH)(CCHH)(CCO)	C(C[5]O[5]2C)(NCC)(H)2	C(CH3)(NCC)(O)	N(CC[5]HH)(CCHH)(CCO)	C(C[5]O[5]2C)(NCC)(H)2	C(CH3)(NCC)(O)	123.9340	0.897	4	123.9340	0.805	4	121.4592	10.540	11	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[5]C[5,6a]N[5]O)(NCC)(H)2	C(CCHN)(NCC)(O)	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[5]C[5,6a]N[5]O)(NCC)(H)2	C(CCHN)(NCC)(O)	120.4795	4.045	2	120.4795	16.365	2	121.4592	10.540	11	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[5]C[5]O[5]H)(NCC)(H)2	C(CCFH)(NCC)(O)	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[5]C[5]O[5]H)(NCC)(H)2	C(CCFH)(NCC)(O)	125.6170	0.000	1	125.6170	0.000	1	121.4592	10.540	11	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCHH)(CCO)	C(C[6]C[6]O[6]H)(NCC)(H)2	C(CCHH)(NCC)(O)	N(CC[6]HH)(CCHH)(CCO)	C(C[6]C[6]O[6]H)(NCC)(H)2	C(CCHH)(NCC)(O)	118.6270	0.000	1	118.6270	0.000	1	118.6270	0.000	1	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:Si-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(SiN3)(CCO)	C(CCHH)(NSiC)(H)2	C(CCHH)(NSiC)(O)	N(CCHH)(SiN3)(CCO)	C(CCHH)(NSiC)(H)2	C(CCHH)(NSiC)(O)	120.7512	0.155	4	120.7512	0.024	4	120.7512	0.024	4	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(SC[6a]OO)(CCHH)(CCO)	C(CCHH)(NCS)(H)2	C(CC[6a]HH)(NCS)(O)	N(SC[6a]OO)(CCHH)(CCO)	C(CCHH)(NCS)(H)2	C(CC[6a]HH)(NCS)(O)	123.8190	0.391	3	123.8190	0.153	3	123.8190	0.153	3	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	S-4:C-4:C-3:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(SC[6a]OO)(CC[6]HH)(CCO)	C(C[6]C[6a]C[6]2)(NCS)(H)2	C(CC[6a]HH)(NCS)(O)	N(SC[6a]OO)(CC[6]HH)(CCO)	C(C[6]C[6a]C[6]2)(NCS)(H)2	C(CC[6a]HH)(NCS)(O)	121.0050	0.000	1	121.0050	0.000	1	121.0050	0.000	1	121.3716	10.412	271	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:N-2:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CCHH)(NCC)(NC)	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CCHH)(NCC)(NC)	122.4195	1.698	2	122.4195	2.882	2	121.9125	11.213	4	122.0120	17.075	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:N-2:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(NTi)	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(NTi)	121.4055	5.453	2	121.4055	29.730	2	121.9125	11.213	4	122.0120	17.075	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(OU)	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(OU)	123.3265	9.541	2	123.3265	91.031	2	121.9532	20.353	6	122.0120	17.075	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-2:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CZnHH)(NCC)(OZn)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CZnHH)(NCC)(OZn)	121.2665	1.301	4	121.2665	1.693	4	121.9532	20.353	6	122.0120	17.075	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-4:N-3:O-2:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCCH)(NCC)(OW)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCCH)(NCC)(OW)	122.3875	7.216	2	122.3875	52.071	2	122.3875	52.071	2	122.0120	17.075	12	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	C(CN[5a]HH)(CCH)(NCC)	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	C(CN[5a]HH)(CCH)(NCC)	122.9260	2.027	2	122.9260	4.107	2	122.9260	4.107	2	123.1552	4.252	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:N-3:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CHHS)(NCC)2	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CHHS)(NCC)2	122.1580	1.968	4	122.1580	3.873	4	122.1580	3.873	4	123.1552	4.252	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	P-4:N-3:N-3:	N(CCHH)(CH3)(CNP)	C(CC[6a]HH)(NCC)(H)2	C(PC[6a]Se2)(NCC)(NHH)	N(CCHH)(CH3)(CNP)	C(CC[6a]HH)(NCC)(H)2	C(PC[6a]Se2)(NCC)(NHH)	125.3790	0.250	2	125.3790	0.063	2	125.3790	0.063	2	123.1552	4.252	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:2:1:	3:3:1:	C-4:C-4:C-3:	C[6]-4:N-3:C-2:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CC[6]CH)(CNO)	C(C[6]C[6]2H)(NCC)(CC)(H)	C(NCC)(NCH)(O)	N(CC[6a]HH)(CC[6]CH)(CNO)	C(C[6]C[6]2H)(NCC)(CC)(H)	C(NCC)(NCH)(O)	117.8040	0.000	1	117.8040	0.000	1	117.8040	0.000	1	117.8040	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:O-1:	N(CCCH)(CH3)(CHO)	C(CC3)(CNO)(NCC)(H)	C(NCC)(H)(O)	N(CCCH)(CH3)(CHO)	C(CC3)(CNO)(NCC)(H)	C(NCC)(H)(O)	119.9150	0.000	1	119.9150	0.000	1	120.1675	1.253	6	120.1675	1.253	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:O-1:	N(CCCH)(CH3)(CHO)	C(CCCH)(CNO)(NCC)(H)	C(NCC)(H)(O)	N(CCCH)(CH3)(CHO)	C(CCCH)(CNO)(NCC)(H)	C(NCC)(H)(O)	119.6087	1.251	3	119.6087	1.565	3	120.1675	1.253	6	120.1675	1.253	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:O-1:	N(CCCH)(CH3)(CHO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(H)(O)	N(CCCH)(CH3)(CHO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(H)(O)	121.1320	0.525	2	121.1320	0.275	2	120.1675	1.253	6	120.1675	1.253	6	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	3:2:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(OC)(O)	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(OC)(O)	117.9920	0.443	2	117.9920	0.196	2	118.3140	0.262	4	118.3140	0.262	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	3:2:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(COO)(NCC)(H)	C(NCC)(OC)(O)	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(COO)(NCC)(H)	C(NCC)(OC)(O)	118.6360	0.417	2	118.6360	0.174	2	118.3140	0.262	4	118.3140	0.262	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(CCC)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(CCC)(NCC)(O)	117.4830	0.000	1	117.4830	0.000	1	119.6070	9.023	2	119.4137	3.469	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-3:N-3:O-1:	N(CC[6a]CH)(CCCH)(CCO)	C(CC[5a]HH)(COO)(NCC)(H)	C(CCH)(NCC)(O)	N(CC[6a]CH)(CCCH)(CCO)	C(CC[5a]HH)(COO)(NCC)(H)	C(CCH)(NCC)(O)	121.7310	0.000	1	121.7310	0.000	1	119.6070	9.023	2	119.4137	3.469	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)2(CNO)	C(CCCH)(CNO)(NCC)(H)	C(NCC)(NCH)(O)	N(CCCH)2(CNO)	C(CCCH)(CNO)(NCC)(H)	C(NCC)(NCH)(O)	119.2205	1.111	2	119.2205	1.234	2	119.2205	1.234	2	119.4137	3.469	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CC3)(CNO)(NCC)(H)	C(CC[6a]HH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CC3)(CNO)(NCC)(H)	C(CC[6a]HH)(NCC)(O)	117.6480	0.000	1	117.6480	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(CC[6a]HH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(CC[6a]HH)(NCC)(O)	115.8730	0.000	1	115.8730	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CH3)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CH3)(NCC)(O)	118.6510	0.000	1	118.6510	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CH3)(CCH)(NCC)(H)	C(CCHH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CH3)(CCH)(NCC)(H)	C(CCHH)(NCC)(O)	117.7890	0.000	1	117.7890	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CC3)(CNO)(NCC)(H)	C(CC[6a]HN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC3)(CNO)(NCC)(H)	C(CC[6a]HN)(NCC)(O)	118.3780	0.000	1	118.3780	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CCCH)(CCH)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CCCH)(CCH)(NCC)(H)	C(CCHN)(NCC)(O)	118.7420	0.000	1	118.7420	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	126.8620	0.000	1	126.8620	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(CCHO)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(CCHO)(NCC)(O)	116.9120	0.000	1	116.9120	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CCCH)(COO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CCCH)(COO)(NCC)(H)	C(CCHN)(NCC)(O)	118.9680	2.258	2	118.9680	5.101	2	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	121.7024	3.634	5	121.7024	13.209	5	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CCHH)(COO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CCHH)(COO)(NCC)(H)	C(CCHN)(NCC)(O)	122.1505	5.018	2	122.1505	25.184	2	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]CC)(CNO)(NCC)(H)	C(CF3)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]CC)(CNO)(NCC)(H)	C(CF3)(NCC)(O)	116.6760	0.000	1	116.6760	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	118.4750	0.000	1	118.4750	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CHHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CHHN)(NCC)(O)	118.1560	0.000	1	118.1560	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C(CCHN)(NCC)(O)	116.0340	0.091	2	116.0340	0.008	2	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(NCC)(O)	127.5740	0.000	1	127.5740	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COS)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COS)(NCC)(H)	C(CCHN)(NCC)(O)	119.2910	0.000	1	119.2910	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	125.3473	0.149	3	125.3473	0.022	3	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCCH)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHH)(NCC)(O)	N(CC[6]CH)(CCCH)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHH)(NCC)(O)	119.8570	0.000	1	119.8570	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(CCCH)(COO)(NCC)(H)	C(CCHH)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(CCCH)(COO)(NCC)(H)	C(CCHH)(NCC)(O)	124.1660	0.000	1	124.1660	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(CCCH)(COO)(NCC)(H)	C(CCl3)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(CCCH)(COO)(NCC)(H)	C(CCl3)(NCC)(O)	114.9585	0.312	2	114.9585	0.097	2	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	123.3800	0.000	1	123.3800	0.000	1	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(CH3)(CNO)(NCC)(H)	C(CN[5]HH)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(CH3)(CNO)(NCC)(H)	C(CN[5]HH)(NCC)(O)	120.5115	2.091	2	120.5115	4.372	2	120.2420	14.354	34	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[6]-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCCH)(CCO)	C(C[6]C[6]2H)(CNO)(NCC)(H)	C(CCHH)(NCC)(O)	N(CC[6]CH)(CCCH)(CCO)	C(C[6]C[6]2H)(CNO)(NCC)(H)	C(CCHH)(NCC)(O)	122.7040	0.000	1	122.7040	0.000	1	119.2400	9.027	3	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[6]-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CH3)(NCC)(O)	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CH3)(NCC)(O)	117.5080	0.233	2	117.5080	0.054	2	119.2400	9.027	3	120.1608	13.736	37	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:3:3:3:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:C-3:N-3:	C-3:N-3:O-1:	N(CC[6a]HH)(CC3)(CCO)	C(CCHO)(CCO)(COO)(NCC)	C(CCH)(NCC)(O)	N(CC[6a]HH)(CC3)(CCO)	C(CCHO)(CCO)(COO)(NCC)	C(CCH)(NCC)(O)	113.1210	0.000	1	113.1210	0.000	1	113.1210	0.000	1	113.1210	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	2:2:3:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-2:N-2:N-3:	N(CCCH)2(CNN)	C(CH3)2(NCC)(H)	C(NC[6a])2(NCC)	N(CCCH)2(CNN)	C(CH3)2(NCC)(H)	C(NC[6a])2(NCC)	119.8555	1.531	2	119.8555	2.344	2	119.8555	2.344	2	119.8555	2.344	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	2:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	O-2:N-3:O-1:	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(OC[6a])(NCC)(O)	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(OC[6a])(NCC)(O)	120.7215	2.299	4	120.7215	5.286	4	119.8530	7.736	5	120.6437	11.962	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	2:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	O-2:N-3:O-1:	N(CC[6a]HH)(CCCH)(COO)	C(CH3)2(NCC)(H)	C(OP[5,5])(NCC)(O)	N(CC[6a]HH)(CCCH)(COO)	C(CH3)2(NCC)(H)	C(OP[5,5])(NCC)(O)	116.3790	0.000	1	116.3790	0.000	1	119.8530	7.736	5	120.6437	11.962	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	2:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	S-2:N-3:S-1:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(SC[6a])(NCC)(S)	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(SC[6a])(NCC)(S)	122.6205	5.467	2	122.6205	29.884	2	122.6205	29.884	2	120.6437	11.962	7	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	2:3:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	O-2:N-3:N-2:	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	C(OC[6a])(NCC)(NTi)	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	C(OC[6a])(NCC)(NTi)	121.2545	4.126	2	121.2545	17.024	2	121.2545	17.024	2	121.2545	17.024	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-1:S-1:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(S)2	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(S)2	123.2965	1.839	2	123.2965	3.383	2	123.2965	3.383	2	123.2965	3.383	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:O-2:H-1:	N(CCCH)2(CHO)	C(CH3)2(NCC)(H)	C(NCC)(OC)(H)	N(CCCH)2(CHO)	C(CH3)2(NCC)(H)	C(NCC)(OC)(H)	120.4460	3.692	4	120.4460	13.629	4	120.4460	13.629	4	120.3196	11.317	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(CH3)(COO)	C(CCHH)(CCHO)(NCC)(H)	C(NCC)(OC)(O)	N(CCCH)(CH3)(COO)	C(CCHH)(CCHO)(NCC)(H)	C(NCC)(OC)(O)	117.9790	0.000	1	117.9790	0.000	1	120.3952	12.069	18	120.3196	11.317	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(NCC)(OB)(O)	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(NCC)(OB)(O)	121.0855	3.136	4	121.0855	9.832	4	120.3952	12.069	18	120.3196	11.317	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(NCC)(OC)(O)	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(NCC)(OC)(O)	120.7589	3.620	12	120.7589	13.106	12	120.3952	12.069	18	120.3196	11.317	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]HH)(CCCH)(COO)	C(CCHO)(CH3)(NCC)(H)	C(NCC)(OC)(O)	N(CC[6a]HH)(CCCH)(COO)	C(CCHO)(CH3)(NCC)(H)	C(NCC)(OC)(O)	115.6860	0.000	1	115.6860	0.000	1	120.3952	12.069	18	120.3196	11.317	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-1:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SC)(S)	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SC)(S)	123.0990	0.175	2	123.0990	0.031	2	123.0990	0.031	2	120.3196	11.317	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:1:	C-4:C-4:C-3:	C[5]-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[5]CH)(CCHH)(COO)	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	C(NCC)(OC)(O)	N(CC[5]CH)(CCHH)(COO)	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	C(NCC)(OC)(O)	117.8440	2.659	3	117.8440	7.070	3	117.8440	7.070	3	120.3196	11.317	27	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:O-2:N-2:	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	C(NCC)(OFe)(NC)	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	C(NCC)(OFe)(NC)	121.3102	0.280	5	121.3102	0.078	5	121.3102	0.078	5	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:O-2:O-2:	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(NCC)(OH)(OP)	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(NCC)(OH)(OP)	121.1178	2.383	4	121.1178	5.677	4	120.9644	3.116	8	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:O-2:O-2:	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(NCC)(OZn)2	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(NCC)(OZn)2	120.8110	1.237	4	120.8110	1.531	4	120.9644	3.116	8	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:N-2:	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	C(NCC)(SFe)(NC)	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	C(NCC)(SFe)(NC)	122.2495	0.359	6	122.2495	0.129	6	122.1662	0.149	12	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:N-2:	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	C(NCC)(SNi)(NC)	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	C(NCC)(SNi)(NC)	121.6125	0.067	2	121.6125	0.005	2	122.1662	0.149	12	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:N-2:	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	C(NCC)(SZn)(NC)	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	C(NCC)(SZn)(NC)	122.3180	0.286	4	122.3180	0.082	4	122.1662	0.149	12	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SCd)2	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SCd)2	121.5813	0.241	7	121.5813	0.058	7	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SFe)2	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SFe)2	120.8497	0.522	3	120.8497	0.273	3	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SSn)2	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SSn)2	121.0820	0.000	1	121.0820	0.000	1	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SZn)2	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SZn)2	120.9627	0.393	4	120.9627	0.154	4	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)(CH3)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SCd)2	N(CCCH)(CH3)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SCd)2	122.3770	0.651	2	122.3770	0.423	2	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)(CH3)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SSn)2	N(CCCH)(CH3)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SSn)2	121.7320	0.000	1	121.7320	0.000	1	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)(CH3)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SZn)2	N(CCCH)(CH3)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SZn)2	122.6090	0.205	2	122.6090	0.042	2	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SAu)2	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SAu)2	122.1875	3.027	2	122.1875	9.163	2	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SCd)2	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SCd)2	122.5335	2.252	2	122.5335	5.072	2	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SCr)2	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SCr)2	121.1035	3.716	2	121.1035	13.808	2	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SIr)2	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SIr)2	121.9495	2.288	4	121.9495	5.237	4	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SNi)2	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SNi)2	121.4605	3.234	2	121.4605	10.456	2	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SPd)2	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SPd)2	121.9105	3.925	2	121.9105	15.407	2	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SSn)2	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SSn)2	122.1427	2.522	12	122.1427	6.362	12	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:S-2:S-2:	N(CC[6a]HH)(CCCH)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SSn)2	N(CC[6a]HH)(CCCH)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(SSn)2	121.1320	0.000	1	121.1320	0.000	1	121.7721	3.354	47	121.7159	2.619	72	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:2:3:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-2:N-3:	N(CCCH)2(CNN)	C(CH3)2(NCC)(H)	C(NC[6a]H)(NC[6a])(NCC)	N(CCCH)2(CNN)	C(CH3)2(NCC)(H)	C(NC[6a]H)(NC[6a])(NCC)	120.5460	0.940	2	120.5460	0.884	2	120.5460	0.884	2	120.5460	0.884	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	B-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:H-1:	N(BC[6a]2C)(CCCH)(CHN)	C(CH3)2(NBC)(H)	C(NBC)(NCH)(H)	N(BC[6a]2C)(CCCH)(CHN)	C(CH3)2(NBC)(H)	C(NBC)(NCH)(H)	116.3010	0.000	1	116.3010	0.000	1	116.3010	0.000	1	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CC[4]Si)(NCC)(H)	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CC[4]Si)(NCC)(H)	121.1775	4.566	2	121.1775	20.846	2	121.0219	4.219	15	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CC[5]H)(NCC)(H)	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CC[5]H)(NCC)(H)	120.8143	0.714	4	120.8143	0.509	4	121.0219	4.219	15	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CC[6]H)(NCC)(H)	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CC[6]H)(NCC)(H)	120.3940	1.342	4	120.3940	1.800	4	121.0219	4.219	15	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CSS)(NCC)(H)	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CSS)(NCC)(H)	121.8023	3.614	3	121.8023	13.061	3	121.0219	4.219	15	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CSiB)(NCC)(H)	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CSiB)(NCC)(H)	121.3670	1.144	2	121.3670	1.309	2	121.0219	4.219	15	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CH3)2(NCC)(H)	C(CC[6a]C)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CH3)2(NCC)(H)	C(CC[6a]C)(NCC)(O)	119.9790	0.000	1	119.9790	0.000	1	120.6471	2.084	37	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CHHO)(CH3)(NCC)(H)	C(CCH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CHHO)(CH3)(NCC)(H)	C(CCH)(NCC)(O)	116.6480	0.434	2	116.6480	0.188	2	120.6471	2.084	37	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CCC)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CCC)(NCC)(O)	120.9227	1.596	6	120.9227	2.547	6	120.6471	2.084	37	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CCO)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CCO)(NCC)(O)	120.9725	1.406	4	120.9725	1.978	4	120.6471	2.084	37	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CC[6a]O)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CC[6a]O)(NCC)(O)	120.8591	0.786	18	120.8591	0.617	18	120.6471	2.084	37	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CNO)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CNO)(NCC)(O)	120.8948	1.821	4	120.8948	3.315	4	120.6471	2.084	37	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CN[5]O)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CN[5]O)(NCC)(O)	121.0995	0.975	2	121.0995	0.951	2	120.6471	2.084	37	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:H-1:	N(CCCH)(CCHH)(CHN)	C(CH3)2(NCC)(H)	C(NCC)2(H)	N(CCCH)(CCHH)(CHN)	C(CH3)2(NCC)(H)	C(NCC)2(H)	117.4202	1.253	4	117.4202	1.570	4	119.6153	21.816	8	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:H-1:	N(CCCH)2(CHN)	C(CH3)2(NCC)(H)	C(NCC)2(H)	N(CCCH)2(CHN)	C(CH3)2(NCC)(H)	C(NCC)2(H)	121.8102	6.040	4	121.8102	36.486	4	119.6153	21.816	8	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	C(NCC)(NCH)(O)	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	C(NCC)(NCH)(O)	121.5580	2.031	2	121.5580	4.124	2	121.7119	6.695	12	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	C(NC[6a]H)(NCC)(O)	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	C(NC[6a]H)(NCC)(O)	121.7427	2.778	10	121.7427	7.719	10	121.7119	6.695	12	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	C(NCC)(NCH)(S)	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	C(NCC)(NCH)(S)	122.2638	3.324	4	122.2638	11.049	4	122.2638	11.049	4	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:Se-1:	N(CCCH)2(CSeN)	C(CH3)2(NCC)(H)	C(NC[6]H)(NCC)(Se)	N(CCCH)2(CSeN)	C(CH3)2(NCC)(H)	C(NC[6]H)(NCC)(Se)	122.5120	2.588	2	122.5120	6.698	2	122.5120	6.698	2	120.8496	5.867	79	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:C-2:	N(CCCH)2(CCC)	C(CH3)2(NCC)(H)	C(CCH)(NCC)(CC)	N(CCCH)2(CCC)	C(CH3)2(NCC)(H)	C(CCH)(NCC)(CC)	122.2445	2.278	2	122.2445	5.187	2	122.2445	5.187	2	121.8292	1.383	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:N-2:	N(CCCH)2(CCN)	C(CH3)2(NCC)(H)	C(CCC)(NCC)(NS)	N(CCCH)2(CCN)	C(CH3)2(NCC)(H)	C(CCC)(NCC)(NS)	121.7930	1.385	2	121.7930	1.917	2	121.7930	1.917	2	121.8292	1.383	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	O-3:N-3:O-2:	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(OZn2)(NCC)(OZn)	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(OZn2)(NCC)(OZn)	121.0480	0.425	8	121.0480	0.181	8	121.0480	0.181	8	121.8292	1.383	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	S-3:N-3:S-2:	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	C(SCd2)(NCC)(SCd)	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	C(SCd2)(NCC)(SCd)	121.8060	0.000	1	121.8060	0.000	1	122.6137	1.163	7	121.8292	1.383	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	S-3:N-3:S-2:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(SCd2)(NCC)(SCd)	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(SCd2)(NCC)(SCd)	122.9385	0.841	2	122.9385	0.707	2	122.6137	1.163	7	121.8292	1.383	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	S-3:N-3:S-2:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(SCr2)(NCC)(SCr)	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(SCr2)(NCC)(SCr)	122.6532	1.342	4	122.6532	1.801	4	122.6137	1.163	7	121.8292	1.383	19	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:3:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:C-3:N-3:	N(CCCH)2(CCN)	C(CH3)2(NCC)(H)	C(NC[6a]2)(CCO)(NCC)	N(CCCH)2(CCN)	C(CH3)2(NCC)(H)	C(NC[6a]2)(CCO)(NCC)	119.0007	1.485	4	119.0007	2.206	4	119.0007	2.206	4	119.0007	2.206	4	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	3:4:3:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:C-4:N-3:	N(CCCH)(CCHH)(CCC)	C(CH3)2(NCC)(H)	C(CC[6]H)(CH3)(NCC)	N(CCCH)(CCHH)(CCC)	C(CH3)2(NCC)(H)	C(CC[6]H)(CH3)(NCC)	122.9850	0.000	2	122.9850	0.000	2	122.9850	0.000	2	122.9850	0.000	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CC3)(CH3)(NCC)(H)	C(CH3)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CC3)(CH3)(NCC)(H)	C(CH3)(NCC)(O)	119.2370	0.000	1	119.2370	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CC3)(CH3)(NCC)(H)	C(CHHN)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CC3)(CH3)(NCC)(H)	C(CHHN)(NCC)(O)	118.4320	0.564	6	118.4320	0.319	6	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CCHH)(CH3)(NCC)(H)	C(CCHH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CCHH)(CH3)(NCC)(H)	C(CCHH)(NCC)(O)	118.6160	0.000	1	118.6160	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CHHO)(CH3)(NCC)(H)	C(CCHH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CHHO)(CH3)(NCC)(H)	C(CCHH)(NCC)(O)	121.3020	0.000	1	121.3020	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCHH)(CCO)	C(CHHO)(CH3)(NCC)(H)	C(CC[6a]HH)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CHHO)(CH3)(NCC)(H)	C(CC[6a]HH)(NCC)(O)	117.7070	0.000	1	117.7070	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CCCH)(CCHO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CCCH)(CCHO)(NCC)(H)	C(CCHN)(NCC)(O)	117.6730	0.000	1	117.6730	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(CC3)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(CC3)(NCC)(O)	118.1840	0.000	1	118.1840	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(CCCH)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(CCCH)(NCC)(O)	120.3770	0.000	1	120.3770	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(CCHH)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(CCHH)(NCC)(O)	118.4255	0.385	2	118.4255	0.149	2	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CCHH)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CCHH)(NCC)(O)	121.7240	2.490	2	121.7240	6.202	2	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CCHN)(NCC)(O)	122.1198	2.930	4	122.1198	8.588	4	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CCHO)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CCHO)(NCC)(O)	121.4907	3.428	16	121.4907	11.752	16	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CC[5a]HH)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CC[5a]HH)(NCC)(O)	121.6390	3.024	2	121.6390	9.142	2	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CC[6a]2H)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CC[6a]2H)(NCC)(O)	121.6280	3.707	2	121.6280	13.739	2	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CClCH)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CClCH)(NCC)(O)	121.5395	6.294	2	121.5395	39.614	2	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CHHO)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CHHO)(NCC)(O)	121.4700	3.360	2	121.4700	11.291	2	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CHHS)(NCC)(O)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CHHS)(NCC)(O)	121.4297	1.984	4	121.4297	3.936	4	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCCH)(CCO)	C(CH3)2(NCC)(H)	C(CH3)(NCC)(O)	N(CC[6a]CH)(CCCH)(CCO)	C(CH3)2(NCC)(H)	C(CH3)(NCC)(O)	126.8410	0.000	1	126.8410	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(CCHH)(CH3)(NCC)(H)	C(CN[5]HH)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(CCHH)(CH3)(NCC)(H)	C(CN[5]HH)(NCC)(O)	124.4360	0.000	1	124.4360	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(CC[6a]CH)(CF3)(NCC)(H)	C(CC[6a]HH)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(CC[6a]CH)(CF3)(NCC)(H)	C(CC[6a]HH)(NCC)(O)	125.0890	0.000	1	125.0890	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(CCCH)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(CCCH)(NCC)(O)	118.8350	0.000	1	118.8350	0.000	1	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCCH)(CCO)	C(CHHO)(CF3)(NCC)(H)	C(CN[5]HH)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(CHHO)(CF3)(NCC)(H)	C(CN[5]HH)(NCC)(O)	117.4165	0.458	4	117.4165	0.210	4	120.6922	9.192	57	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(CH3)(NCC)(H)	C(CH3)(NCC)(O)	N(CC[5]CH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(CH3)(NCC)(H)	C(CH3)(NCC)(O)	117.9950	0.000	1	117.9950	0.000	1	119.1030	2.455	2	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5]CH)(CH3)(CCO)	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C(CH3)(NCC)(O)	N(CC[5]CH)(CH3)(CCO)	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C(CH3)(NCC)(O)	120.2110	0.000	1	120.2110	0.000	1	119.1030	2.455	2	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2H)(CHHO)(NCC)(H)	C(CCHH)(NCC)(O)	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2H)(CHHO)(NCC)(H)	C(CCHH)(NCC)(O)	119.4365	0.084	2	119.4365	0.007	2	119.4365	0.007	2	120.5989	8.748	61	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:N-2:	N(CCCH)2(CCN)	C(CH3)2(NCC)(H)	C(CC[6a]HH)(NCC)(NS)	N(CCCH)2(CCN)	C(CH3)2(NCC)(H)	C(CC[6a]HH)(NCC)(NS)	122.3710	1.237	2	122.3710	1.531	2	122.2613	0.802	3	122.2613	0.802	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:2:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:N-2:	N(CLiNN)(CCCH)(CCN)	C(CH3)2(NCC)(H)	C(CCHH)(NCC)(NC)	N(CLiNN)(CCCH)(CCN)	C(CH3)2(NCC)(H)	C(CCHH)(NCC)(NC)	122.0420	0.000	1	122.0420	0.000	1	122.2613	0.802	3	122.2613	0.802	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:3:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	B-4:N-3:N-3:	N(CCCH)2(CBN)	C(CH3)2(NCC)(H)	C(BC[6a]Cl2)(NCC)2	N(CCCH)2(CBN)	C(CH3)2(NCC)(H)	C(BC[6a]Cl2)(NCC)2	119.4714	0.693	8	119.4714	0.480	8	119.4714	0.480	8	119.4714	0.480	8	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:4:3:	2:3:1:	C-4:C-4:C-3:	C-4:C-4:C-4:N-3:	N-2:N-3:O-1:	N(CCHH)(CC3)(CNO)	C(CH3)3(NCC)	C(NC[6a])(NCC)(O)	N(CCHH)(CC3)(CNO)	C(CH3)3(NCC)	C(NC[6a])(NCC)(O)	125.5050	0.000	1	125.5050	0.000	1	125.5050	0.000	1	125.5050	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:4:3:	3:2:1:	C-4:C-4:C-3:	C-4:C-4:C-4:N-3:	N-3:O-2:O-1:	N(CCHH)(CC3)(COO)	C(CH3)3(NCC)	C(NCC)(OC)(O)	N(CCHH)(CC3)(COO)	C(CH3)3(NCC)	C(NCC)(OC)(O)	123.7920	0.000	1	123.7920	0.000	1	123.7647	0.185	3	123.7647	0.185	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:4:3:	3:2:1:	C-4:C-4:C-3:	C-4:C-4:C-4:N-3:	N-3:O-2:O-1:	N(CC[6a]HH)(CC3)(COO)	C(CH3)3(NCC)	C(NCC)(OB)(O)	N(CC[6a]HH)(CC3)(COO)	C(CH3)3(NCC)	C(NCC)(OB)(O)	123.7510	0.608	2	123.7510	0.370	2	123.7647	0.185	3	123.7647	0.185	3	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:4:3:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-4:N-3:	C-4:N-3:H-1:	N(CCHH)(CC3)(CCH)	C(CH3)3(NCC)	C(CBCH)(NCC)(H)	N(CCHH)(CC3)(CCH)	C(CH3)3(NCC)	C(CBCH)(NCC)(H)	124.2040	0.000	1	124.2040	0.000	1	124.2040	0.000	1	120.1861	1.643	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:4:3:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CCHH)(CC3)(CCO)	C(CH3)3(NCC)	C(CCHH)(NCC)(O)	N(CCHH)(CC3)(CCO)	C(CH3)3(NCC)	C(CCHH)(NCC)(O)	119.6720	0.000	1	119.6720	0.000	1	119.9182	0.530	15	120.1861	1.643	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:4:3:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CCHH)(CC3)(CCO)	C(CH3)3(NCC)	C(CH3)(NCC)(O)	N(CCHH)(CC3)(CCO)	C(CH3)3(NCC)	C(CH3)(NCC)(O)	120.4440	1.186	4	120.4440	1.406	4	119.9182	0.530	15	120.1861	1.643	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:4:3:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CCHH)(CC3)(CCO)	C(CH3)3(NCC)	C(CHHN)(NCC)(O)	N(CCHH)(CC3)(CCO)	C(CH3)3(NCC)	C(CHHN)(NCC)(O)	119.7144	0.490	8	119.7144	0.240	8	119.9182	0.530	15	120.1861	1.643	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:4:3:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]HH)(CC3)(CCO)	C(CH3)3(NCC)	C(CC[4]HH)(NCC)(O)	N(CC[6a]HH)(CC3)(CCO)	C(CH3)3(NCC)	C(CC[4]HH)(NCC)(O)	119.8050	0.000	2	119.8050	0.000	2	119.9182	0.530	15	120.1861	1.643	16	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:4:3:	4:3:2:	C-4:C-4:C-3:	C-4:C-4:C-4:N-3:	C-4:N-3:O-2:	N(CC3)(CH3)(CCO)	C(CH3)3(NCC)	C(CHHN)(NCC)(OCu)	N(CC3)(CH3)(CCO)	C(CH3)3(NCC)	C(CHHN)(NCC)(OCu)	120.4470	0.000	1	120.4470	0.000	1	120.4470	0.000	1	120.4470	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	4:4:3:	4:4:4:3:	4:3:3:	B-4:C-4:C-3:	C-4:C-4:C-4:N-3:	C-4:N-3:N-3:	N(BC[6a]MgN)(CC3)(CCN)	C(CH3)3(NBC)	C(CCHH)(NMgC)(NBC)	N(BC[6a]MgN)(CC3)(CCN)	C(CH3)3(NBC)	C(CCHH)(NMgC)(NBC)	117.6170	0.000	1	117.6170	0.000	1	117.6170	0.000	1	117.6170	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	5:3:4:	3:4:4:1:	3:3:2:	Si[4,5]-5:C-3:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:N-2:	N(Si[4,5]C[5]2N[4]2)(CC[6a]N)(CCCH)	C(NSi[4,5]C)(CH3)2(H)	C(C[6a]C[6a]2)(NSi[4,5]C)(NC)	N(Si[4,5]C[5]2N[4]2)(CC[6a]N)(CCCH)	C(NSi[4,5]C)(CH3)2(H)	C(C[6a]C[6a]2)(NSi[4,5]C)(NC)	127.2140	0.000	1	127.2140	0.000	1	127.2140	0.000	1	127.2140	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	6:4:3:	3:1:1:1:	3:4:1:	B[3x3,3x5,12x6]-6:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:C-4:H-1:	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Fe)(CH3)(CCH)	C(NB[3x3,3x5,12x6]C)(H)3	C(NB[3x3,3x5,12x6]C)(CH3)(H)	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Fe)(CH3)(CCH)	C(NB[3x3,3x5,12x6]C)(H)3	C(NB[3x3,3x5,12x6]C)(CH3)(H)	116.8410	0.000	1	116.8410	0.000	1	116.8410	0.000	1	116.8410	0.000	1	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP2_SP2_SP3	N	C	C	6:4:3:	3:4:1:1:	3:4:1:	B[3x3,3x5,12x6]-6:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Sn)(CCHH)(CCH)	C(NB[3x3,3x5,12x6]C)(CH3)(H)2	C(NB[3x3,3x5,12x6]C)(CH3)(H)	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Sn)(CCHH)(CCH)	C(NB[3x3,3x5,12x6]C)(CH3)(H)2	C(NB[3x3,3x5,12x6]C)(CH3)(H)	112.9475	2.022	2	112.9475	4.087	2	112.9475	4.087	2	112.9475	4.087	2	121.7462	8.104	20058	121.7462	8.104	20058
956	490	930	0:SP3_SP2_SP3	N	C	C	3:2:4:	3:1:1:1:	3:3:1:	C-3:N-2:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(NC[5])(CH3)	C(NCN)(H)3	C(C[6a]C[6a]2)(NCN)(O)	N(CC[6a]O)(NC[5])(CH3)	C(NCN)(H)3	C(C[6a]C[6a]2)(NCN)(O)	118.3650	0.000	1	118.3650	0.000	1	118.3650	0.000	1	118.3650	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(O)	119.7870	0.000	1	119.7870	0.000	1	119.7870	0.000	1	119.7870	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(CCH)	N(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(NC[6a]C)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(CCH)	117.8525	0.090	2	117.8525	0.008	2	117.8525	0.008	2	117.8525	0.008	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6,6]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[6,6]O)(CH3)	C(NC[6a]C)(H)3	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6,6]O)(CH3)	C(NC[6a]C)(H)3	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	115.7690	0.000	1	115.7690	0.000	1	115.7690	0.000	1	115.7690	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:3:4:	3:3:1:1:	3:3:1:	N[6]-3:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]O)(CCHH)	C(CC[6a]N)(NN[6]C)(H)2	C(C[6a]C[6a]2)(NN[6]C)(O)	N(N[6]C[6]2)(CC[6a]O)(CCHH)	C(CC[6a]N)(NN[6]C)(H)2	C(C[6a]C[6a]2)(NN[6]C)(O)	117.1780	0.000	1	117.1780	0.000	1	117.1780	0.000	1	117.1780	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:3:4:	3:3:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	N-3:C-3:H-1:H-1:	C[6]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[6]O)(CCHH)	C(NC[6a]C)(CCH)(H)2	C(C[6]C[6]2H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6]O)(CCHH)	C(NC[6a]C)(CCH)(H)2	C(C[6]C[6]2H)(NC[6a]C)(O)	116.9000	0.000	1	116.9000	0.000	1	116.9000	0.000	1	116.9000	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:3:4:	3:3:3:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:N-3:C-3:F-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(C[6a]C[6a]2)(NC[6a]C)(O)	116.2660	0.000	1	116.2660	0.000	1	116.2660	0.000	1	116.2660	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	115.8080	0.000	1	115.8080	0.000	1	117.5467	2.337	3	117.5467	2.337	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CHHN)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CHHN)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	118.4160	0.373	2	118.4160	0.139	2	117.5467	2.337	3	117.5467	2.337	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(NC[6a]C)(CHHN)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(CHH)	N(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(NC[6a]C)(CHHN)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(CHH)	116.7500	0.000	1	116.7500	0.000	1	116.7500	0.000	1	116.7500	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:3:4:	4:4:3:1:	3:3:3:	N-3:C-3:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(NC[6a]Fe)(CC[6a]N)(CCCH)	C(CH3)2(NCN)(H)	C(C[6a]C[6a]2)(NFeC)(NCN)	N(NC[6a]Fe)(CC[6a]N)(CCCH)	C(CH3)2(NCN)(H)	C(C[6a]C[6a]2)(NFeC)(NCN)	119.7480	0.000	1	119.7480	0.000	1	119.7480	0.000	1	119.7480	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	3:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(O)	114.7820	0.000	1	114.7820	0.000	1	114.7820	0.000	1	114.7820	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	C(C[6]C[6]2)(NCH)(O)	120.2570	0.000	1	120.2570	0.000	1	120.2570	0.000	1	120.8360	0.480	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(O)	121.6040	0.000	1	121.6040	0.000	1	121.6040	0.000	1	120.8360	0.480	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:O-1:	N(CN[5]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	C(N[5]C[5]2)(NCH)(O)	N(CN[5]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	C(N[5]C[5]2)(NCH)(O)	120.6470	0.000	1	120.6470	0.000	1	120.6470	0.000	1	120.8360	0.480	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	N(CC[6a]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	125.7200	0.000	1	125.7200	0.000	1	125.7200	0.000	1	125.7200	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]2Co)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	C(C[5]C[5]2Co)(NCH)(O)	122.7330	0.000	1	122.7330	0.000	1	122.7330	0.000	1	122.7330	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	123.1040	0.000	2	123.1040	0.000	2	122.5430	0.944	3	122.5430	0.944	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(H)	C(CH3)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	121.4210	0.000	1	121.4210	0.000	1	122.5430	0.944	3	122.5430	0.944	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(C[3]C[3]2N)(NCH)(O)	118.6340	0.000	1	118.6340	0.000	1	118.6340	0.000	1	118.6340	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(NC)	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(NC)	121.9435	0.021	2	121.9435	0.000	2	121.4753	0.658	3	121.0467	0.540	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(NC)	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[6a]C[6a]2)(NCH)(NC)	120.5390	0.000	1	120.5390	0.000	1	121.4753	0.658	3	121.0467	0.540	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N[5a]-3:N-3:N-2:	N(CN[5a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(N[5a]C[5a]2)(NCH)(NC)	N(CN[5a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(N[5a]C[5a]2)(NCH)(NC)	120.7253	0.566	4	120.7253	0.321	4	120.7253	0.321	4	121.0467	0.540	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:4:3:1:	6:3:3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[3x3,3x5,12x6]-6:N-3:N-3:	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Ni)(NCH)2	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Ni)(NCH)2	129.3570	0.000	1	129.3570	0.000	1	129.3570	0.000	1	129.3570	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a]N[5a])(NCH)(O)	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	C(C[5a]C[5a]N[5a])(NCH)(O)	127.4630	0.000	1	127.4630	0.000	1	127.4630	0.000	1	127.4630	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(NC)	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(NCH)(NC)	126.7010	0.000	1	126.7010	0.000	1	126.7010	0.000	1	126.7010	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(CC[6a]2)(NCH)	N(CC[6a]C)(CC3)(H)	C(CH3)3(NCH)	C(C[6a]C[6a]2)(CC[6a]2)(NCH)	121.0480	0.000	1	121.0480	0.000	1	121.0480	0.000	1	121.0480	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	C(C[6a]C[6a]2)(NCN)(O)	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	C(C[6a]C[6a]2)(NCN)(O)	118.0490	0.000	1	118.0490	0.000	1	118.0490	0.000	1	118.0490	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	4:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[3,5]-4:N-3:O-1:	N(CC[3,5]O)(CH3)(OC)	C(NCO)(H)3	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	N(CC[3,5]O)(CH3)(OC)	C(NCO)(H)3	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	120.8270	0.000	1	120.8270	0.000	1	120.8270	0.000	1	120.8618	0.331	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	4:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[3]-4:N-3:O-1:	N(CC[3]O)(CH3)(OC)	C(NCO)(H)3	C(C[3]C[3]2C)(NCO)(O)	N(CC[3]O)(CH3)(OC)	C(NCO)(H)3	C(C[3]C[3]2C)(NCO)(O)	121.1345	0.320	2	121.1345	0.103	2	121.1345	0.103	2	120.8618	0.331	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	4:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	C(C[5]C[5,6a]C[6a]C[5])(NCO)(O)	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	C(C[5]C[5,6a]C[6a]C[5])(NCO)(O)	121.2920	0.000	1	121.2920	0.000	1	120.6065	0.940	2	120.8618	0.331	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:2:	3:1:1:1:	4:3:1:	C-3:C-4:O-2:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	C(C[5]C[5]2H)(NCO)(O)	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	C(C[5]C[5]2H)(NCO)(O)	119.9210	0.000	1	119.9210	0.000	1	120.6065	0.940	2	120.8618	0.331	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]C)(CH3)(CNO)	C(NCC)(H)3	C(NC[6a]C)(NCC)(O)	N(CC[6a]C)(CH3)(CNO)	C(NCC)(H)3	C(NC[6a]C)(NCC)(O)	115.6885	0.128	2	115.6885	0.016	2	115.6885	0.016	2	116.6707	1.752	16	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a,6a]C[6a])(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)2(O)	N(C[6a]C[6a,6a]C[6a])(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)2(O)	116.7170	0.000	1	116.7170	0.000	1	116.5307	0.813	13	116.6707	1.752	16	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)(NCC)(O)	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)(NCC)(O)	115.7160	0.641	2	115.7160	0.410	2	116.5307	0.813	13	116.6707	1.752	16	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)2(O)	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	C(NC[6a]C)2(O)	116.6750	0.929	10	116.6750	0.863	10	116.5307	0.813	13	116.6707	1.752	16	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:1:	N[6]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(N[6]C[6]2)(CH3)(CNO)	C(NN[6]C)(H)3	C(NN[6]C)(NHH)(O)	N(N[6]C[6]2)(CH3)(CNO)	C(NN[6]C)(H)3	C(NN[6]C)(NHH)(O)	120.4550	0.000	1	120.4550	0.000	1	120.4550	0.000	1	116.6707	1.752	16	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]C)(CH3)(CNO)	C(NCC)(H)3	C(C[6a]C[6a]2)(CCH)(NCC)	N(CC[6a]C)(CH3)(CNO)	C(NCC)(H)3	C(C[6a]C[6a]2)(CCH)(NCC)	116.5705	0.216	2	116.5705	0.047	2	116.5705	0.047	2	117.5967	3.182	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)2(NRhH)	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	C(NC[6a]C)2(NRhH)	119.6490	0.000	1	119.6490	0.000	1	119.6490	0.000	1	117.5967	3.182	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCC)(O)	118.1050	0.000	1	118.1050	0.000	1	118.1050	0.000	1	115.6633	5.317	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CCHH)(CNO)	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(NCN)(O)	N(C[6a]C[6a]2)(CCHH)(CNO)	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(NCN)(O)	115.3620	0.000	1	115.3620	0.000	1	115.3620	0.000	1	115.6633	5.317	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	N-3:S-3:H-1:H-1:	N-3:S-3:H-1:	N(C[6a]C[6a]2)(CHHS)(CHS)	C(NC[6a]C)(SFe2)(H)2	C(NC[6a]C)(SFe2)(H)	N(C[6a]C[6a]2)(CHHS)(CHS)	C(NC[6a]C)(SFe2)(H)2	C(NC[6a]C)(SFe2)(H)	113.5230	0.000	1	113.5230	0.000	1	113.5230	0.000	1	115.6633	5.317	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:3:2:1:	3:2:1:	N-3:C-4:C-3:	C-3:N-3:O-2:H-1:	N-3:O-2:O-1:	N(NC[6a]H)(CCHO)(COO)	C(CC[6a]O)(NCN)(OC)(H)	C(NCN)(OC)(O)	N(NC[6a]H)(CCHO)(COO)	C(CC[6a]O)(NCN)(OC)(H)	C(NCN)(OC)(O)	117.6680	0.000	1	117.6680	0.000	1	117.6680	0.000	1	117.6680	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:3:3:1:	3:3:1:	N[6]-3:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	C(C[6a]C[6a]2)2(NN[6]C)(H)	C(C[6a]C[6a]2)(NN[6]C)(O)	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	C(C[6a]C[6a]2)2(NN[6]C)(H)	C(C[6a]C[6a]2)(NN[6]C)(O)	117.1320	0.000	1	117.1320	0.000	1	117.1320	0.000	1	117.1320	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:4:1:1:	3:2:1:	N[3]-3:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:O-2:O-1:	N(N[3]C[3]2)(CCHH)(COO)	C(NN[3]C)(CH3)(H)2	C(NN[3]C)(OC)(O)	N(N[3]C[3]2)(CCHH)(COO)	C(NN[3]C)(CH3)(H)2	C(NN[3]C)(OC)(O)	115.6340	0.000	1	115.6340	0.000	1	115.6340	0.000	1	115.6340	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	3:4:4:1:	3:3:2:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:H-1:	N-3:N-3:N-2:	N(C[6a]C[6a]2)(CCCH)(CNN)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)2(NH)	N(C[6a]C[6a]2)(CCCH)(CNN)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)2(NH)	117.7280	0.000	1	117.7280	0.000	1	117.7280	0.000	1	117.7280	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	4:3:3:1:	3:3:1:	C-3:C-4:N-3:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCCH)(NCH)	C(CC3)(COO)(NCN)(H)	C(C[6a]C[6a]2)(NCN)(O)	N(CC[6a]O)(CCCH)(NCH)	C(CC3)(COO)(NCN)(H)	C(C[6a]C[6a]2)(NCN)(O)	118.7505	0.186	2	118.7505	0.035	2	118.7505	0.035	2	118.7505	0.035	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]N)(CCCH)(CNO)	C(CH3)2(NCC)(H)	C(NCC)2(O)	N(CC[6a]N)(CCCH)(CNO)	C(CH3)2(NCC)(H)	C(NCC)2(O)	118.1100	0.000	1	118.1100	0.000	1	118.1100	0.000	1	118.1100	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:3:	4:4:3:1:	3:3:2:	C-3:C-4:C-3:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(CCCH)(CNO)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(NC)	N(CC[6a]N)(CCCH)(CNO)	C(CH3)2(NCC)(H)	C(C[6a]C[6a]2)(NCC)(NC)	115.4670	0.000	1	115.4670	0.000	1	115.4670	0.000	1	115.4670	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:H-1:	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(C[5]N[5]2)(NCC)(H)	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(C[5]N[5]2)(NCC)(H)	111.5775	1.596	2	111.5775	2.547	2	111.5775	2.547	2	115.5677	22.608	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CCCH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(H)	N(CC[6a]H)(CCCH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NCC)(H)	114.5990	0.000	2	114.5990	0.000	2	114.5990	0.000	2	115.5677	22.608	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5]-3:N-3:O-1:	N(CN[5]O)(CH3)2	C(NCC)(H)3	C(N[5]C[5,6]C[5])(NCC)(O)	N(CN[5]O)(CH3)2	C(NCC)(H)3	C(N[5]C[5,6]C[5])(NCC)(O)	120.5265	5.253	2	120.5265	27.595	2	120.5265	27.595	2	115.5677	22.608	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5]-3:N-3:N-3:	N(CN[5]N)(CH3)2	C(NCC)(H)3	C(N[5]C[5]N[5])(NNiH)(NCC)	N(CN[5]N)(CH3)2	C(NCC)(H)3	C(N[5]C[5]N[5])(NNiH)(NCC)	119.5893	2.876	4	119.5893	8.271	4	119.5893	8.271	4	118.7225	8.887	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:C[6a]-3:N-3:	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	116.9890	3.257	2	116.9890	10.608	2	116.9890	10.608	2	118.7225	8.887	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	3:4:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-4:N-3:	N(CC[6a]N)(CCHH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NLi3)(NCC)	N(CC[6a]N)(CCHH)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(NLi3)(NCC)	120.2610	0.000	1	120.2610	0.000	1	120.2610	0.000	1	120.2610	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:C-3:N-3:	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Co)(CHH)(NCC)	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Co)(CHH)(NCC)	116.6165	0.490	2	116.6165	0.240	2	116.6245	0.351	8	116.6245	0.351	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:C-3:N-3:	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Fe)(CHH)(NCC)	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Fe)(CHH)(NCC)	116.4405	0.774	4	116.4405	0.599	4	116.6245	0.351	8	116.6245	0.351	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	3:1:1:1:	4:3:3:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:C-3:N-3:	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Zr)(CHH)(NCC)	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(C[5]C[5]2Zr)(CHH)(NCC)	117.0005	0.016	2	117.0005	0.000	2	116.6245	0.351	8	116.6245	0.351	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N[6]-3:N-3:O-1:	N(CN[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(N[6]C[6]2)(NCC)(O)	N(CN[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(N[6]C[6]2)(NCC)(O)	118.9720	3.231	2	118.9720	10.442	2	118.9720	10.442	2	118.9720	10.442	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:N-3:	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5]C[5]2)(NAg2)(NCC)	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5]C[5]2)(NAg2)(NCC)	114.4145	3.169	2	114.4145	10.040	2	115.6767	3.185	10	115.6767	3.185	10	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:N-3:	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5]C[5]2)(NCu2)(NCC)	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5]C[5]2)(NCu2)(NCC)	115.6638	1.239	6	115.6638	1.536	6	115.6767	3.185	10	115.6767	3.185	10	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N[5]-3:N-3:N-3:	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5]C[5]N[5])(NNiH)(NCC)	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(N[5]C[5]N[5])(NNiH)(NCC)	116.9775	2.092	2	116.9775	4.378	2	115.6767	3.185	10	115.6767	3.185	10	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	4:3:1:1:	3:4:3:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-4:N-3:	N(CC[6a]N)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(C[6a]C[6a]2)(NLi3)(NCC)	N(CC[6a]N)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(C[6a]C[6a]2)(NLi3)(NCC)	112.7070	0.000	1	112.7070	0.000	1	112.7070	0.000	1	112.7070	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(CCCH)(CH3)	C(CC[6a]HH)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)	N(CC[6a]H)(CCCH)(CH3)	C(CC[6a]HH)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)	118.4900	0.000	2	118.4900	0.000	2	118.4900	0.000	2	118.4900	0.000	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCC)(NCH)(O)	N(CH3)(CNO)(H)	C(NCH)(H)3	C(NCC)(NCH)(O)	118.2390	0.000	1	118.2390	0.000	1	118.2390	0.000	1	118.2390	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCO)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CCO)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	119.1020	0.000	1	119.1020	0.000	1	119.1020	0.000	1	119.1532	1.764	12	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NCH)2(O)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	C(NCH)2(O)	119.5335	1.401	2	119.5335	1.962	2	119.5335	1.962	2	119.1532	1.764	12	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(O)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(NCH)2(O)	119.0090	2.016	5	119.0090	4.066	5	119.0744	2.137	9	119.1532	1.764	12	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)2(O)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(NCH)2(O)	119.1562	0.512	4	119.1562	0.262	4	119.0744	2.137	9	119.1532	1.764	12	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CH3)(NCH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CH3)(NCH)(O)	122.8370	0.000	1	122.8370	0.000	1	122.8370	0.000	1	122.8370	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CCH)(CCN)(NCH)(H)	C(CCl3)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCH)(CCN)(NCH)(H)	C(CCl3)(NCH)(O)	118.7140	0.000	1	118.7140	0.000	1	118.7140	0.000	1	118.7140	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:3:3:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:N-3:S-1:	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	C(NCH)2(S)	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	C(NCH)2(S)	127.7830	0.000	1	127.7830	0.000	1	127.7830	0.000	1	127.7830	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:3:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]2C)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]2C)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	121.7115	0.135	2	121.7115	0.018	2	121.7115	0.018	2	121.7115	0.018	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:3:4:3:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	C-3:C-3:N-3:	N(CC[6a]2C)(CCC)(H)	C(C[6a]C[6a]2)2(CH3)(NCH)	C(CC[6a]C)2(NCH)	N(CC[6a]2C)(CCC)(H)	C(C[6a]C[6a]2)2(CH3)(NCH)	C(CC[6a]C)2(NCH)	132.1870	0.000	1	132.1870	0.000	1	132.1870	0.000	1	132.1870	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(NCH)(OC)(O)	119.7420	0.000	1	119.7420	0.000	1	119.7308	3.269	5	120.3220	2.891	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	119.7280	2.088	4	119.7280	4.359	4	119.7308	3.269	5	120.3220	2.891	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CBrCH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CBrCH)(NCH)(H)	C(NCH)(OC)(O)	121.3020	0.000	1	121.3020	0.000	1	120.5560	1.528	3	120.3220	2.891	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	C(NCH)(OC)(O)	119.1290	0.000	1	119.1290	0.000	1	120.5560	1.528	3	120.3220	2.891	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(NCH)(OC)(O)	121.2370	0.000	1	121.2370	0.000	1	120.5560	1.528	3	120.3220	2.891	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(NCH)(OC)(O)	122.5760	0.000	1	122.5760	0.000	1	122.5760	0.000	1	120.3220	2.891	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(NC[6]H)(NCH)(S)	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(NC[6]H)(NCH)(S)	125.3550	0.000	1	125.3550	0.000	1	125.3550	0.000	1	122.8367	5.148	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	122.2120	0.000	1	122.2120	0.000	1	122.2120	0.000	1	122.8367	5.148	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[6]H)(NCH)(O)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[6]H)(NCH)(O)	120.0300	0.000	1	120.0300	0.000	1	120.0300	0.000	1	122.8367	5.148	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[6]H)(NCH)(S)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NC[6]H)(NCH)(S)	123.7500	0.000	1	123.7500	0.000	1	123.7500	0.000	1	122.8367	5.148	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CCHH)(NCH)(O)	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CCHH)(NCH)(O)	122.0100	0.000	1	122.0100	0.000	1	122.0100	0.000	1	122.0100	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC[6a]CC)(CNO)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(NCH)(NHN)(O)	N(CC[6a]CC)(CNO)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(NCH)(NHN)(O)	124.8080	1.930	4	124.8080	3.724	4	124.8080	3.724	4	124.8080	3.724	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	C(NCH)(OC)(O)	119.8230	0.000	1	119.8230	0.000	1	121.0635	3.078	2	121.0635	3.078	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-2:O-1:	N(CCHH)(COO)(H)	C(CC[6a]CH)(NCH)(H)2	C(NCH)(OC)(O)	N(CCHH)(COO)(H)	C(CC[6a]CH)(NCH)(H)2	C(NCH)(OC)(O)	122.3040	0.000	1	122.3040	0.000	1	121.0635	3.078	2	121.0635	3.078	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:2:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SCo)(NN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	C(NCH)(SCo)(NN)	122.6190	0.000	1	122.6190	0.000	1	122.6190	0.000	1	122.6190	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	117.8440	0.000	1	117.8440	0.000	1	120.2080	2.528	4	121.4389	6.534	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	C(NCH)2(O)	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	C(NCH)2(O)	121.2230	0.000	1	121.2230	0.000	1	120.2080	2.528	4	121.4389	6.534	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHH)(O)	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	C(NCH)(NHH)(O)	121.0500	0.000	1	121.0500	0.000	1	120.2080	2.528	4	121.4389	6.534	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	C(NC[6a]H)(NCH)(O)	120.7150	0.000	1	120.7150	0.000	1	120.2080	2.528	4	121.4389	6.534	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	C(NC[6a]H)(NCH)(S)	123.5110	0.000	1	123.5110	0.000	1	124.6540	2.613	2	121.4389	6.534	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-1:	N(CCHH)(CNS)(H)	C(CN[5]HH)(NCH)(H)2	C(NCH)2(S)	N(CCHH)(CNS)(H)	C(CN[5]HH)(NCH)(H)2	C(NCH)2(S)	125.7970	0.000	1	125.7970	0.000	1	124.6540	2.613	2	121.4389	6.534	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	C(NCH)2(O)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	C(NCH)2(O)	119.9320	0.000	1	119.9320	0.000	1	119.9320	0.000	1	121.4389	6.534	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SAg)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	C(NCH)2(SAg)	126.4350	0.946	3	126.4350	0.895	3	126.4350	0.895	3	126.4350	0.895	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:C-2:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCHH)(NCH)(CN)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CCHH)(NCH)(CN)(H)	C(NCH)2(O)	128.8210	0.000	1	128.8210	0.000	1	128.8210	0.000	1	128.8210	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	119.7420	0.000	1	119.7420	0.000	1	119.7750	2.824	6	119.9084	2.478	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	C(NCH)(OC)(O)	120.7230	2.560	2	120.7230	6.552	2	119.7750	2.824	6	119.9084	2.478	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	C(NCH)(OC)(O)	119.5350	0.000	1	119.5350	0.000	1	119.7750	2.824	6	119.9084	2.478	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(OC)(O)	117.4810	0.000	1	117.4810	0.000	1	119.7750	2.824	6	119.9084	2.478	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(NCH)(OC)(O)	120.4460	0.000	1	120.4460	0.000	1	119.7750	2.824	6	119.9084	2.478	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:O-2:O-1:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C(NCH)(OC)(O)	120.7090	0.000	1	120.7090	0.000	1	120.7090	0.000	1	119.9084	2.478	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NCH)2(O)	125.5510	0.000	1	125.5510	0.000	1	122.9245	13.797	2	120.7627	11.481	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(NHH)(O)	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	C(NCH)(NHH)(O)	120.2980	0.000	1	120.2980	0.000	1	122.9245	13.797	2	120.7627	11.481	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	N-3:N-3:O-1:	N(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C(NCH)2(O)	N(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C(NCH)2(O)	118.6010	1.397	2	118.6010	1.952	2	118.6010	1.952	2	120.7627	11.481	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CHHN)(NCH)(O)	121.7320	0.000	1	121.7320	0.000	1	120.1977	1.579	4	120.1977	1.579	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(NCH)(O)	118.9120	0.000	1	118.9120	0.000	1	120.1977	1.579	4	120.1977	1.579	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6a]CH)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CC[6a]CH)(NCH)(O)	119.4820	0.000	1	119.4820	0.000	1	120.1977	1.579	4	120.1977	1.579	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	120.6650	0.000	1	120.6650	0.000	1	120.1977	1.579	4	120.1977	1.579	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	2:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-2:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[5])(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[5])(NCH)2	123.4340	0.000	1	123.4340	0.000	1	123.1633	2.296	3	123.1633	2.296	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	2:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-2:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a])(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a])(NCH)2	123.0280	2.117	2	123.0280	4.482	2	123.1633	2.296	3	123.1633	2.296	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CCHH)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(CHHN)(NCH)(H)	C(NCH)(OC)(O)	120.9575	0.224	2	120.9575	0.050	2	122.4040	6.302	3	122.4040	6.302	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	C(NCH)(OC)(O)	125.2970	0.000	1	125.2970	0.000	1	122.4040	6.302	3	122.4040	6.302	3	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:2:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:C-2:N-2:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(NCH)(CC)(NC)	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(NCH)(CC)(NC)	121.8600	0.000	1	121.8600	0.000	1	121.8600	0.000	1	121.8600	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CCHH)(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	N(CCCH)(CNO)(H)	C(CCHH)(CH3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	121.4840	0.204	2	121.4840	0.041	2	120.9360	2.482	4	121.7112	4.866	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	C(NCH)2(O)	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	C(NCH)2(O)	122.1490	0.000	1	122.1490	0.000	1	120.9360	2.482	4	121.7112	4.866	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CNO)(H)	C(CN[5]HH)(CC3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	N(CCCH)(CNO)(H)	C(CN[5]HH)(CC3)(NCH)(H)	C(NC[6a]H)(NCH)(O)	118.6270	0.000	1	118.6270	0.000	1	120.9360	2.482	4	121.7112	4.866	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:S-1:	N(CCCH)(CNS)(H)	C(CC3)(CH3)(NCH)(H)	C(NCH)2(S)	N(CCCH)(CNS)(H)	C(CC3)(CH3)(NCH)(H)	C(NCH)2(S)	124.8120	0.000	1	124.8120	0.000	1	124.8120	0.000	1	121.7112	4.866	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:C-2:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(NZnC)(NCH)(CC)	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	C(NZnC)(NCH)(CC)	124.1830	0.000	1	124.1830	0.000	1	124.1830	0.000	1	120.2545	30.866	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-2:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCC)(NCH)(NC)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCC)(NCH)(NC)	116.3260	0.000	1	116.3260	0.000	1	116.3260	0.000	1	120.2545	30.866	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]Pd)(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NC[6a]Pd)(NCH)2	124.5757	0.997	4	124.5757	0.993	4	123.4289	2.077	9	123.4289	2.077	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCoC)(NCH)2	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	C(NCoC)(NCH)2	122.5114	1.020	5	122.5114	1.041	5	123.4289	2.077	9	123.4289	2.077	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	C(CCHN)(NCH)(O)	121.6050	1.233	2	121.6050	1.521	2	121.6050	1.521	2	121.6050	1.521	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	P-4:N-3:N-2:	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6]2Pt)(NCH)(NC)	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	C(PC[6]2Pt)(NCH)(NC)	130.0155	0.537	2	130.0155	0.288	2	130.0155	0.288	2	130.0155	0.288	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	121.3690	0.000	1	121.3690	0.000	1	123.3175	19.615	4	123.3175	19.615	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCHH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCHH)(NCH)(O)	129.9430	0.000	1	129.9430	0.000	1	123.3175	19.615	4	123.3175	19.615	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(NCH)(O)	121.3060	0.000	1	121.3060	0.000	1	123.3175	19.615	4	123.3175	19.615	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CSiHH)(CH3)(COO)(NCH)	C(CCHN)(NCH)(O)	N(CC3)(CCO)(H)	C(CSiHH)(CH3)(COO)(NCH)	C(CCHN)(NCH)(O)	120.6520	0.000	1	120.6520	0.000	1	123.3175	19.615	4	123.3175	19.615	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CCHH)(CH3)2(NCH)	C(NCH)(NHN)(O)	N(CC3)(CNO)(H)	C(CCHH)(CH3)2(NCH)	C(NCH)(NHN)(O)	124.2010	0.000	1	124.2010	0.000	1	123.5447	0.494	4	124.1200	2.025	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCH)2(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCH)2(O)	122.9970	0.508	2	122.9970	0.258	2	123.5447	0.494	4	124.1200	2.025	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCoC)(NCH)(O)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	C(NCoC)(NCH)(O)	123.9840	0.000	1	123.9840	0.000	1	123.5447	0.494	4	124.1200	2.025	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-4:N-3:	N-3:N-3:S-1:	N(CC[6]CC)(CNS)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	C(NCH)(NHN)(S)	N(CC[6]CC)(CNS)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	C(NCH)(NHN)(S)	126.4210	0.000	1	126.4210	0.000	1	126.4210	0.000	1	124.1200	2.025	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CN[5]CH)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	C(CN[5]CH)(NCH)(O)	127.6460	0.000	1	127.6460	0.000	1	127.6460	0.000	1	127.6460	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	2:3:2:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	N-2:N-3:S-2:	N(CH3)(CNS)(NC)	C(NCN)(H)3	C(NC[5a])(NCN)(SC)	N(CH3)(CNS)(NC)	C(NCN)(H)3	C(NC[5a])(NCN)(SC)	118.2140	0.000	1	118.2140	0.000	1	118.2140	0.000	1	118.2140	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	N-3:S-2:S-1:	N(CH3)(CSS)(NC)	C(NCN)(H)3	C(NCN)(SC)(S)	N(CH3)(CSS)(NC)	C(NCN)(H)3	C(NCN)(SC)(S)	121.6790	0.000	1	121.6790	0.000	1	121.6790	0.000	1	121.5640	0.026	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CH3)(COO)(OP)	C(NCO)(H)3	C(NCO)(OC)(O)	N(CH3)(COO)(OP)	C(NCO)(H)3	C(NCO)(OC)(O)	121.4490	0.000	1	121.4490	0.000	1	121.4490	0.000	1	121.5640	0.026	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-3:N-3:O-1:	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CC[6a]C)(NCO)(O)	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CC[6a]C)(NCO)(O)	121.5100	0.000	1	121.5100	0.000	1	121.5100	0.000	1	120.5770	1.762	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(OC)	C(NCO)(H)3	C(NC[6a]H)(NCO)(O)	N(CH3)(CNO)(OC)	C(NCO)(H)3	C(NC[6a]H)(NCO)(O)	119.8155	1.705	2	119.8155	2.906	2	119.8155	2.906	2	120.5770	1.762	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(OH)	C(NCO)(H)3	C(NCO)(NHH)(S)	N(CH3)(CNS)(OH)	C(NCO)(H)3	C(NCO)(NHH)(S)	121.1670	0.000	1	121.1670	0.000	1	121.1670	0.000	1	120.5770	1.762	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CCHH)(NCO)(O)	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CCHH)(NCO)(O)	122.2210	0.378	2	122.2210	0.143	2	122.6041	0.705	7	122.6041	0.705	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CCHN)(NCO)(O)	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CCHN)(NCO)(O)	123.4690	0.000	1	123.4690	0.000	1	122.6041	0.705	7	122.6041	0.705	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CC[5]CH)(NCO)(O)	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CC[5]CH)(NCO)(O)	122.3580	1.687	2	122.3580	2.846	2	122.6041	0.705	7	122.6041	0.705	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CC[6]HH)(NCO)(O)	N(CH3)(CCO)(OC)	C(NCO)(H)3	C(CC[6]HH)(NCO)(O)	122.8010	0.000	2	122.8010	0.000	2	122.6041	0.705	7	122.6041	0.705	7	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:N-2:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CC[6a]HH)(CNO)(NC)	C(C[6a]C[6a]2)(NCN)(H)2	C(NC[6a]C)(NCN)(O)	N(CC[6a]HH)(CNO)(NC)	C(C[6a]C[6a]2)(NCN)(H)2	C(NC[6a]C)(NCN)(O)	115.7430	0.000	1	115.7430	0.000	1	115.7430	0.000	1	120.6005	47.191	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:O-2:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	C(CC[6a]N)(NCO)(O)	N(CC[6a]HH)(CCO)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	C(CC[6a]N)(NCO)(O)	125.4580	0.000	1	125.4580	0.000	1	125.4580	0.000	1	120.6005	47.191	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:3:1:1:	3:3:2:	C-4:C-3:O-2:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CC[6a]HH)(CNN)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	C(NCO)(NHH)(NN)	N(CC[6a]HH)(CNN)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	C(NCO)(NHH)(NN)	123.4830	0.000	1	123.4830	0.000	1	123.4830	0.000	1	123.4830	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:3:1:1:	4:3:1:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(OC)	C(CCC)(NCO)(H)2	C(CHHN)(NCO)(O)	N(CCHH)(CCO)(OC)	C(CCC)(NCO)(H)2	C(CHHN)(NCO)(O)	125.6120	0.000	1	125.6120	0.000	1	125.6120	0.000	1	125.6120	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:3:3:2:	4:3:1:	C-4:C-3:O-2:	C[5a]-3:C-3:N-3:O-2:	C-4:N-3:O-1:	N(CC[5a]CO)(CCO)(OC)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	C(CC[6]HH)(NCO)(O)	N(CC[5a]CO)(CCO)(OC)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	C(CC[6]HH)(NCO)(O)	120.6200	0.000	1	120.6200	0.000	1	120.6200	0.000	1	120.6200	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:4:3:1:	3:3:1:	C-4:C-3:O-2:	C[5a]-3:C-4:N-3:H-1:	N-3:N-3:O-1:	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C(NCO)(NHH)(O)	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C(NCO)(NHH)(O)	118.9550	0.000	1	118.9550	0.000	1	118.9550	0.000	1	118.9550	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	3:4:3:1:	4:3:1:	C-4:C-3:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(OC)	C(C[6a]C[6a]2)(CCHH)(NCO)(H)	C(CCHH)(NCO)(O)	N(CC[6a]CH)(CCO)(OC)	C(C[6a]C[6a]2)(CCHH)(NCO)(H)	C(CCHH)(NCO)(O)	118.7470	1.321	2	118.7470	1.745	2	118.7470	1.745	2	118.7470	1.745	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	4:3:1:1:	2:3:1:	C-4:C-3:O-2:	B[5,5]-4:N-3:H-1:H-1:	O-2:N-3:O-1:	N(CB[5,5]HH)(COO)(OC)	C(B[5,5]N[5,5]O[5]2)(NCO)(H)2	C(OC[6a])(NCO)(O)	N(CB[5,5]HH)(COO)(OC)	C(B[5,5]N[5,5]O[5]2)(NCO)(H)2	C(OC[6a])(NCO)(O)	117.1430	0.000	1	117.1430	0.000	1	117.1430	0.000	1	117.1430	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:2:	4:4:3:1:	3:2:1:	C-4:C-3:O-2:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)(OC)	C(CCHH)(CF3)(NCO)(H)	C(NCO)(OC)(O)	N(CCCH)(COO)(OC)	C(CCHH)(CF3)(NCO)(H)	C(NCO)(OC)(O)	118.0990	0.000	1	118.0990	0.000	1	118.0990	0.000	1	118.0990	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)(CNO)(NCH)	C(NCN)(H)3	C(NCH)(NCN)(O)	N(CH3)(CNO)(NCH)	C(NCN)(H)3	C(NCH)(NCN)(O)	118.4710	0.000	1	118.4710	0.000	1	118.4710	0.000	1	118.4710	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)(CNO)(NCH)	C(CNO)(NCN)(H)2	C(NCH)(NCN)(O)	N(CCHH)(CNO)(NCH)	C(CNO)(NCN)(H)2	C(NCH)(NCN)(O)	117.3800	0.000	1	117.3800	0.000	1	117.3800	0.000	1	117.3800	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:3:	4:3:1:1:	3:3:3:	C-4:C-3:N-3:	C-4:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CCHH)(CCC)(NCH)	C(CCHH)(NCN)(H)2	C(CCH)(CCO)(NCN)	N(CCHH)(CCC)(NCH)	C(CCHH)(NCN)(H)2	C(CCH)(CCO)(NCN)	120.5260	0.000	1	120.5260	0.000	1	120.5260	0.000	1	120.5260	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(COO)2	C(CCHH)(COO)(NCC)(H)	C(NCC)(OC)(O)	N(CCCH)(COO)2	C(CCHH)(COO)(NCC)(H)	C(NCC)(OC)(O)	117.9770	3.885	2	117.9770	15.092	2	117.9770	15.092	2	117.9770	15.092	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:N-3:	N-3:N-3:O-1:	N(CC3)(CCO)(CNO)	C(CH3)3(NCC)	C(NC[6a]2)(NCC)(O)	N(CC3)(CCO)(CNO)	C(CH3)3(NCC)	C(NC[6a]2)(NCC)(O)	116.8590	0.000	1	116.8590	0.000	1	116.8590	0.000	1	116.8590	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:3:	4:4:4:3:	4:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:N-3:	C-4:N-3:O-1:	N(CC3)(CCO)(CNO)	C(CH3)3(NCC)	C(CH3)(NCC)(O)	N(CC3)(CCO)(CNO)	C(CH3)3(NCC)	C(CH3)(NCC)(O)	121.2420	0.000	1	121.2420	0.000	1	121.2420	0.000	1	121.2420	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:4:	3:1:1:1:	3:4:3:	C-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	N(CC[6a]HH)(CC[6a]C)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(CHHO)(NCC)	N(CC[6a]HH)(CC[6a]C)(CH3)	C(NCC)(H)3	C(C[6a]C[6a]2)(CHHO)(NCC)	115.9000	0.000	1	115.9000	0.000	1	115.9000	0.000	1	115.9000	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:3:	S-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CCH)(NCS)	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CCH)(NCS)	117.9000	0.000	1	117.9000	0.000	1	117.9000	0.000	1	117.9000	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:4:	3:3:1:1:	3:4:3:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-3:	N(CC[6a]HH)(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CHHO)(NCC)	N(CC[6a]HH)(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(CHHO)(NCC)	111.3320	0.000	1	111.3320	0.000	1	111.3320	0.000	1	111.3320	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:4:	3:4:4:1:	3:3:2:	Si[4]-4:C-3:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:N-2:	N(Si[4]N[4]2C)(CC[6a]N)(CCCH)	C(NSi[4]C)(CH3)2(H)	C(C[6a]C[6a]2)(NSi[4]C)(NC)	N(Si[4]N[4]2C)(CC[6a]N)(CCCH)	C(NSi[4]C)(CH3)2(H)	C(C[6a]C[6a]2)(NSi[4]C)(NC)	123.1680	0.000	1	123.1680	0.000	1	123.1680	0.000	1	123.1680	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:3:4:	3:4:4:4:	3:3:2:	Si[4,5]-4:C-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:N-2:	N(Si[4,5]C[5,6a]Si[4,5]C[4])(CC[6a]N)(CC3)	C(NSi[4,5]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4,5]C)(NC)	N(Si[4,5]C[5,6a]Si[4,5]C[4])(CC[6a]N)(CC3)	C(NSi[4,5]C)(CH3)3	C(C[6a]C[6a]2)(NSi[4,5]C)(NC)	121.8770	0.000	1	121.8770	0.000	1	121.8770	0.000	1	121.8770	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5])(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[5])(NCC)2	119.6755	1.808	2	119.6755	3.269	2	119.4531	1.700	8	119.4531	1.700	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	2:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-2:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a])(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a])(NCC)2	119.3790	1.304	6	119.3790	1.700	6	119.4531	1.700	8	119.4531	1.700	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:O-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(H)(O)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(H)(O)	119.4788	8.441	12	119.4788	71.251	12	119.4788	71.251	12	119.4788	71.251	12	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(NN)(H)	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(NN)(H)	119.8105	0.045	2	119.8105	0.002	2	119.8105	0.002	2	119.1442	0.814	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:O-2:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OC)(H)	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(OC)(H)	118.4780	0.815	2	118.4780	0.664	2	118.4780	0.664	2	119.1442	0.814	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:2:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-2:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6]H)(NC[6])(NCC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6]H)(NC[6])(NCC)	115.6250	0.413	2	115.6250	0.171	2	115.6250	0.171	2	115.6250	0.171	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)2(O)	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)2(O)	119.1052	2.974	4	119.1052	8.847	4	119.1052	8.847	4	119.2406	6.727	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(SCOO)(CH3)(CCH)	C(NCS)(H)3	C(CC[6a]H)(NCS)(H)	N(SCOO)(CH3)(CCH)	C(NCS)(H)3	C(CC[6a]H)(NCS)(H)	119.7820	0.000	1	119.7820	0.000	1	119.7820	0.000	1	119.2406	6.727	5	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:O-2:	N(CH3)2(CCO)	C(NCC)(H)3	C(CCC)(NCC)(OZr)	N(CH3)2(CCO)	C(NCC)(H)3	C(CCC)(NCC)(OZr)	111.5490	1.628	2	111.5490	2.650	2	111.5490	2.650	2	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CH3)(CNN)	C(NCC)(H)3	C(NCC)(NCH)(NC)	N(CCHH)(CH3)(CNN)	C(NCC)(H)3	C(NCC)(NCH)(NC)	113.8980	0.000	1	113.8980	0.000	1	118.6962	3.806	47	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NC)	118.7098	1.471	10	118.7098	2.164	10	118.6962	3.806	47	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NGe)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NGe)	118.9621	2.682	8	118.9621	7.195	8	118.6962	3.806	47	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NH)	119.0126	1.279	16	119.0126	1.637	16	118.6962	3.806	47	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NP)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NP)	119.2170	2.077	2	119.2170	4.316	2	118.6962	3.806	47	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Cu)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NC[6a]Cu)(NCC)(NC)	116.6975	1.245	2	116.6975	1.551	2	118.6962	3.806	47	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCoSi)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCoSi)(NCC)(NC)	120.3760	0.171	2	120.3760	0.029	2	118.6962	3.806	47	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NFeSi)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NFeSi)(NCC)(NC)	120.5690	0.236	2	120.5690	0.056	2	118.6962	3.806	47	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NMnSi)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NMnSi)(NCC)(NC)	115.2560	1.870	2	115.2560	3.495	2	118.6962	3.806	47	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(CH3)2(CNN)	C(NCC)(H)3	C(NNiH)(NCC)(NC)	N(CH3)2(CNN)	C(NCC)(H)3	C(NNiH)(NCC)(NC)	118.7990	1.085	2	118.7990	1.177	2	118.6962	3.806	47	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-2:	N(SC[6a]OO)(CH3)(CCN)	C(NCS)(H)3	C(CCH)(NCS)(NC)	N(SC[6a]OO)(CH3)(CCN)	C(NCS)(H)3	C(CCH)(NCS)(NC)	116.8830	0.929	3	116.8830	0.864	3	116.0027	1.513	6	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-2:	N(SC[6a]OO)(CH3)(CCN)	C(NCS)(H)3	C(CC[6a]H)(NCS)(NS)	N(SC[6a]OO)(CH3)(CCN)	C(NCS)(H)3	C(CC[6a]H)(NCS)(NS)	114.5420	0.000	1	114.5420	0.000	1	116.0027	1.513	6	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:2:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-2:	N(SC[6a]OO)(CH3)(CCN)	C(NCS)(H)3	C(CC[6a]O)(NCS)(NC)	N(SC[6a]OO)(CH3)(CCN)	C(NCS)(H)3	C(CC[6a]O)(NCS)(NC)	115.4125	0.825	2	115.4125	0.681	2	116.0027	1.513	6	118.1425	5.817	55	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NHH)	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)2(NHH)	119.6059	1.300	21	119.6059	1.689	21	119.7942	1.169	39	119.7417	1.249	40	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuC)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NCuC)(NCC)2	120.2558	0.697	6	120.2558	0.485	6	119.7942	1.169	39	119.7417	1.249	40	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NMgH)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NMgH)(NCC)2	119.7017	0.668	6	119.7017	0.447	6	119.7942	1.169	39	119.7417	1.249	40	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NMnC)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NMnC)(NCC)2	120.4310	1.061	2	120.4310	1.125	2	119.7942	1.169	39	119.7417	1.249	40	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(CNN)	C(NCC)(H)3	C(NZnH)(NCC)2	N(CH3)2(CNN)	C(NCC)(H)3	C(NZnH)(NCC)2	119.9105	0.798	4	119.9105	0.637	4	119.7942	1.169	39	119.7417	1.249	40	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	3:3:3:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-3:N-3:N-3:	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	C(CC[6a]H)(NCS)2	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	C(CC[6a]H)(NCS)2	117.6970	0.000	1	117.6970	0.000	1	117.6970	0.000	1	119.7417	1.249	40	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:N-2:	N(CH3)2(CCN)	C(NCC)(H)3	C(CN[5a]2H)(NCC)(NH)	N(CH3)2(CCN)	C(NCC)(H)3	C(CN[5a]2H)(NCC)(NH)	120.3320	4.588	2	120.3320	21.047	2	120.3320	21.047	2	120.3320	21.047	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:C-3:N-3:	N(CH3)2(CCC)	C(NCC)(H)3	C(CCCO)(CBrC)(NCC)	N(CH3)2(CCC)	C(NCC)(H)3	C(CCCO)(CBrC)(NCC)	116.5755	1.097	2	116.5755	1.203	2	116.5755	1.203	2	116.5755	1.203	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:2:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:C-2:O-2:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(NCS)(CC)(OC)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(NCS)(CC)(OC)	116.8480	0.000	1	116.8480	0.000	1	116.8480	0.000	1	116.8480	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(CCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCS)(NCC)(H)	N(CC[6a]HH)(CCHH)(CCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCS)(NCC)(H)	119.8480	0.000	1	119.8480	0.000	1	119.8480	0.000	1	116.6099	2.619	10	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:Cl-1:	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)(NCS)(Cl)	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)(NCS)(Cl)	117.0897	0.382	3	117.0897	0.146	3	116.8045	0.422	4	116.6099	2.619	10	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:Cl-1:	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCS)(Cl)	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCS)(Cl)	115.9490	0.000	1	115.9490	0.000	1	116.8045	0.422	4	116.6099	2.619	10	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:F-1:	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCS)(F)	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCS)(F)	118.1820	0.000	1	118.1820	0.000	1	118.1820	0.000	1	116.6099	2.619	10	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]C)(NCS)(H)	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]C)(NCS)(H)	114.8285	0.258	2	114.8285	0.067	2	114.8285	0.067	2	116.6099	2.619	10	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	C[3]-4:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-3:O-1:	N(C[3]C[3]2H)(CCHH)(CCO)	C(NC[3]C)(CNO)(H)2	C(NC[3]C)(CCH)(O)	N(C[3]C[3]2H)(CCHH)(CCO)	C(NC[3]C)(CNO)(H)2	C(NC[3]C)(CCH)(O)	114.9920	0.000	1	114.9920	0.000	1	114.9920	0.000	1	116.6099	2.619	10	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:N-3:O-1:	N(SC[6a]OO)(CCHH)(CNO)	C(CCH)(NCS)(H)2	C(NCC)(NCS)(O)	N(SC[6a]OO)(CCHH)(CNO)	C(CCH)(NCS)(H)2	C(NCC)(NCS)(O)	116.2020	0.000	1	116.2020	0.000	1	116.2020	0.000	1	116.6099	2.619	10	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:C-2:	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[5a]H)(NCS)(CC)	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[5a]H)(NCS)(CC)	115.7830	0.000	1	115.7830	0.000	1	115.7830	0.000	1	115.6383	0.207	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:O-2:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)(NCS)(OC)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)(NCS)(OC)	115.6785	0.551	4	115.6785	0.304	4	115.6785	0.304	4	115.6383	0.207	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:2:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:C-2:	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(CC)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(CC)	115.3330	0.000	1	115.3330	0.000	1	115.3330	0.000	1	115.6383	0.207	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:N-3:	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCH)(NCS)	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]H)(NCH)(NCS)	121.2900	0.000	1	121.2900	0.000	1	121.2900	0.000	1	118.3247	4.851	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[4]-3:C-3:N-3:	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[4]C[4]2)(CC[6a]H)(NCS)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[4]C[4]2)(CC[6a]H)(NCS)	116.1630	0.000	1	116.1630	0.000	1	116.1630	0.000	1	118.3247	4.851	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:C-3:N-3:	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[5]C[5]2)(CCH)(NCS)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[5]C[5]2)(CCH)(NCS)	117.3050	0.000	1	117.3050	0.000	1	117.3050	0.000	1	118.3247	4.851	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(CCH)(NCS)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(CCH)(NCS)	118.5410	0.000	1	118.5410	0.000	1	118.5410	0.000	1	118.3247	4.851	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CCHH)2(CCH)	C(CHN)(NCC)(H)2	C(CHHN)(NCC)(H)	N(CCHH)2(CCH)	C(CHN)(NCC)(H)2	C(CHHN)(NCC)(H)	110.1670	0.000	1	110.1670	0.000	1	110.1670	0.000	1	117.0982	23.698	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	119.9940	0.000	1	119.9940	0.000	1	120.5043	0.302	3	117.0982	23.698	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	C(CH3)(NCC)(O)	121.0860	0.000	1	121.0860	0.000	1	120.5043	0.302	3	117.0982	23.698	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	120.4330	0.000	1	120.4330	0.000	1	120.5043	0.302	3	117.0982	23.698	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CC[6a]HH)(CCHH)(CCH)	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(CH3)(NCC)(H)	N(CC[6a]HH)(CCHH)(CCH)	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(CH3)(NCC)(H)	111.6050	0.000	1	111.6050	0.000	1	111.6050	0.000	1	117.0982	23.698	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(O)	119.3040	0.000	1	119.3040	0.000	1	119.3040	0.000	1	117.0982	23.698	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:2:1:	C[3]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:O-2:O-1:	N(C[3]C[3]2H)(CCHH)(COO)	C(NC[3]C)(CCHN)(H)2	C(NC[3]C)(OC)(O)	N(C[3]C[3]2H)(CCHH)(COO)	C(NC[3]C)(CCHN)(H)2	C(NC[3]C)(OC)(O)	119.8160	0.000	1	119.8160	0.000	1	119.8160	0.000	1	119.8160	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:4:1:1:	3:3:2:	C[5]-4:C-4:C-3:	N-3:C-4:H-1:H-1:	N-3:N-3:C-2:	N(C[5]C[5]2Fe)(CCHH)(CCN)	C(NC[5]C)(CC3)(H)2	C(NC[5]C)2(CN)	N(C[5]C[5]2Fe)(CCHH)(CCN)	C(NC[5]C)(CC3)(H)2	C(NC[5]C)2(CN)	117.8630	0.000	1	117.8630	0.000	1	117.8630	0.000	1	117.8630	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:3:	C-4:S-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-3:C-3:N-3:	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(CCS)(COO)(NCS)	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(CCS)(COO)(NCS)	116.9260	0.000	1	116.9260	0.000	1	116.9260	0.000	1	116.9260	0.000	1	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:	N(CCHH)2(CHH)	C(CCHH)(NCC)(H)2	C(NCC)(H)2	N(CCHH)2(CHH)	C(CCHH)(NCC)(H)2	C(NCC)(H)2	110.8480	1.252	2	110.8480	1.566	2	112.1754	274.875	4	112.2785	182.931	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:	N(CCHH)2(CHH)	C(CH3)(NCC)(H)2	C(NCC)(H)2	N(CCHH)2(CHH)	C(CH3)(NCC)(H)2	C(NCC)(H)2	113.5028	28.566	2	113.5028	816.011	2	112.1754	274.875	4	112.2785	182.931	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:O-1:	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	C(NCC)(H)(O)	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	C(NCC)(H)(O)	112.4845	9.482	2	112.4845	89.901	2	112.4845	89.901	2	112.2785	182.931	6	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:N-2:	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(SRe)(NN)	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(NCC)(SRe)(NN)	119.6980	0.211	2	119.6980	0.044	2	119.6980	0.044	2	119.6980	0.044	2	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	C(CCS)(NCC)(H)	N(CC[6a]HH)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	C(CCS)(NCC)(H)	119.0200	0.000	1	119.0200	0.000	1	119.0200	0.000	1	118.9909	13.644	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)2(O)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)2(O)	120.2180	6.459	2	120.2180	41.715	2	120.2180	41.715	2	118.9909	13.644	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	P-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:	N(PC[6a]2Pd)(CCHH)(CNO)	C(CH3)(NCP)(H)2	C(NCP)2(O)	N(PC[6a]2Pd)(CCHH)(CNO)	C(CH3)(NCP)(H)2	C(NCP)2(O)	113.2150	0.000	1	113.2150	0.000	1	113.2150	0.000	1	118.9909	13.644	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CCHH)(NCS)(H)2	C(CHN)(NCS)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CCHH)(NCS)(H)2	C(CHN)(NCS)(H)	117.6350	0.000	1	117.6350	0.000	1	119.7670	7.341	3	118.9909	13.644	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	C(CC[5a]C[6a])(NCS)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	C(CC[5a]C[6a])(NCS)(H)	122.8160	0.000	1	122.8160	0.000	1	119.7670	7.341	3	118.9909	13.644	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CHHO)(NCS)(H)2	C(CHH)(NCS)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CHHO)(NCS)(H)2	C(CHH)(NCS)(H)	118.8500	0.000	1	118.8500	0.000	1	119.7670	7.341	3	118.9909	13.644	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:	S-4:C-4:C-3:	C[4]-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	C(CCH)(NCS)(H)	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	C(CCH)(NCS)(H)	119.9550	0.000	1	119.9550	0.000	1	119.9550	0.000	1	118.9909	13.644	8	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:C-2:	N(CCHH)2(CCC)	C(CCHH)(NCC)(H)2	C(CHN)(NCC)(CN)	N(CCHH)2(CCC)	C(CCHH)(NCC)(H)2	C(CHN)(NCC)(CN)	114.4913	0.558	3	114.4913	0.311	3	113.4132	1.809	6	114.7996	13.084	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:C-2:	N(CCHH)2(CCC)	C(CHHN)(NCC)(H)2	C(CHN)(NCC)(CN)	N(CCHH)2(CCC)	C(CHHN)(NCC)(H)2	C(CHN)(NCC)(CN)	112.3350	0.851	3	112.3350	0.723	3	113.4132	1.809	6	114.7996	13.084	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-2:	N(CCHH)(CH3)(CNN)	C(CN[5]HH)(NCC)(H)2	C(NCC)(NCH)(NC)	N(CCHH)(CH3)(CNN)	C(CN[5]HH)(NCC)(H)2	C(NCC)(NCH)(NC)	112.5580	0.000	1	112.5580	0.000	1	112.5580	0.000	1	114.7996	13.084	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-2:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)2(OU)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(NCC)2(OU)	120.0795	4.829	2	120.0795	23.318	2	120.0795	23.318	2	114.7996	13.084	9	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CCHH)2(CCC)	C(CCHH)(NCC)(H)2	C(CCC)(COO)(NCC)	N(CCHH)2(CCC)	C(CCHH)(NCC)(H)2	C(CCC)(COO)(NCC)	114.8820	0.218	2	114.8820	0.047	2	116.3542	2.906	4	116.3542	2.906	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:C-3:N-3:	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	C(CCC)(COO)(NCC)	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	C(CCC)(COO)(NCC)	117.8265	0.029	2	117.8265	0.001	2	116.3542	2.906	4	116.3542	2.906	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)	111.0710	0.000	1	111.0710	0.000	1	110.9200	0.046	2	114.0690	13.308	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CC[6a]HH)(CCHH)(CCH)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)	N(CC[6a]HH)(CCHH)(CCH)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)	110.7690	0.000	1	110.7690	0.000	1	110.9200	0.046	2	114.0690	13.308	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(O)	N(CCHH)2(CCO)	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(O)	117.5440	0.000	1	117.5440	0.000	1	117.2180	0.213	2	114.0690	13.308	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CHHN)(NCC)(O)	116.8920	0.000	1	116.8920	0.000	1	117.2180	0.213	2	114.0690	13.308	4	119.1663	15.727	442	119.1663	15.727	442
956	490	930	0:SP3_SP2_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-4:N-3:N-3:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NLi3)(NCC)2	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(NLi3)(NCC)2	115.5310	2.378	4	115.5310	5.656	4	115.5310	5.656	4	115.5310	5.656	4	119.1663	15.727	442	119.1663	15.727	442