956	478	952	0:SP2_SP3_SP3	N	C[4]	S	3:4:4:	4:3:3:1:	3:4:1:1:	C[6a]-3:C[4]-4:S-4:	C[4]-4:C[4]-3:N-3:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(C[4]C[4]2H)(SCOO)	C[4](C[4]C[4]CC)(C[4]C[4]C)(NC[6a]S)(H)	S(NC[6a]C[4])(CH3)(O)2	N(C[6a]C[6a]2)(C[4]C[4]2H)(SCOO)	C[4](C[4]C[4]CC)(C[4]C[4]C)(NC[6a]S)(H){1|C<3>,1|H<1>}	S(NC[6a]C[4])(CH3)(O)2	121.8200	0.000	1	121.8200	0.000	1	121.8200	0.000	1	121.8200	0.000	1	122.1837	6.605	7	122.1837	6.605	7
956	478	952	0:SP2_SP3_SP3	N	C[4]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[4]-4:C[6a]-3:S-4:	N[4,5]-3:C[4]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(SC[6a]OO)	C[4](N[4,5]C[4,5]S[5])(C[4]C[4,5]C)(NC[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	N(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(SC[6a]OO)	C[4](N[4,5]C[4,5]S[5])(C[4]C[4,5]C)(NC[6a]S)(H){2|O<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	120.9310	0.192	2	120.9310	0.037	2	120.9310	0.037	2	120.9310	0.037	2	122.1837	6.605	7	122.1837	6.605	7
956	478	952	0:SP2_SP3_SP3	N	C[4]	S	4:4:1:	3:3:4:3:	3:3:1:1:	C[4]-4:S-4:H-1:	C[4]-3:C[4]-3:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]C[4]C)2(CF3)(NHS)	S(C[6a]C[6a]2)(NC[4]H)(O)2	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]C[4]C)2(CF3)(NHS){1|C<3>}	S(C[6a]C[6a]2)(NC[4]H)(O)2	124.4950	0.175	2	124.4950	0.031	2	124.4950	0.031	2	124.4950	0.031	2	122.1837	6.605	7	122.1837	6.605	7
956	478	952	0:SP2_SP3_SP3	N	C[4]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[4]-4:S-4:H-1:	C[4,6]-4:C[4]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NHS)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NHS)(H){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(NC[4]H)(O)2	117.8380	0.000	1	117.8380	0.000	1	117.8380	0.000	1	117.8380	0.000	1	122.1837	6.605	7	122.1837	6.605	7
956	478	952	0:SP2_SP3_SP3	N	C[4]	S	4:4:1:	4:3:4:3:	3:3:1:1:	C[4]-4:S-4:H-1:	C[4]-4:C[4]-3:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CH3)(NHS)	S(C[6a]C[6a]2)(NC[4]H)(O)2	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]O[4]HH)(C[4]O[4]O)(CH3)(NHS)	S(C[6a]C[6a]2)(NC[4]H)(O)2	124.7760	0.000	1	124.7760	0.000	1	124.7760	0.000	1	124.7760	0.000	1	122.1837	6.605	7	122.1837	6.605	7
956	478	952	0:SP3_SP3_SP3	N	C[4]	S	4:4:1:	3:3:4:3:	3:3:1:1:	C[4]-4:S-4:H-1:	C[4]-3:C[4]-3:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]C[4]C)2(CF3)(NHS)	S(C[6a]C[6a]2)(NC[4]H)(O)2	N(C[4]C[4]2C)(SC[6a]OO)(H)	C[4](C[4]C[4]C)2(CF3)(NHS){1|C<3>}	S(C[6a]C[6a]2)(NC[4]H)(O)2	124.5820	0.323	3	124.5820	0.105	3	124.5820	0.105	3	124.5820	0.105	3	120.8817	12.467	7	120.8817	12.467	7
956	478	952	0:SP3_SP3_SP3	N	C[4]	S	4:4:1:	4:3:3:1:	3:3:1:1:	C[4]-4:S-4:H-1:	C[4,6]-4:C[4]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NHS)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NHS)(H){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(NC[4]H)(O)2	118.7890	0.000	1	118.7890	0.000	1	118.7890	0.000	1	118.7890	0.000	1	120.8817	12.467	7	120.8817	12.467	7
956	478	952	0:SP3_SP3_SP3	N	C[4]	S	4:4:1:	4:4:3:1:	3:3:1:1:	C[4]-4:S-4:H-1:	C[4,6]-4:C[4]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]C[6,6a]C[4]C[6])(C[4]C[4]HH)(NHS)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	C[4](C[4,6]C[6,6a]C[4]C[6])(C[4]C[4]HH)(NHS)(H){1|C<4>,1|F<1>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[4]H)(O)2	118.2310	0.000	1	118.2310	0.000	1	118.2310	0.000	1	118.2310	0.000	1	120.8817	12.467	7	120.8817	12.467	7
956	478	952	0:SP3_SP3_SP3	N	C[4]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[4]-4:C-4:S-4:	C[4]-3:C[4]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]C[4]C)2(NCS)(H)	S(C[6a]C[6a]2)(NC[4]C)(O)2	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]C[4]C)2(NCS)(H){2|H<1>}	S(C[6a]C[6a]2)(NC[4]C)(O)2	116.7280	0.000	1	116.7280	0.000	1	116.7280	0.000	1	116.7280	0.000	1	120.8817	12.467	7	120.8817	12.467	7
956	478	952	0:SP3_SP3_SP3	N	C[4]	S	4:4:4:	4:4:4:3:	3:3:1:1:	C[4]-4:C-4:S-4:	C[4]-4:C[4]-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]O[4]HH)2(CCHN)(NCS)	S(C[6a]C[6a]2)(NC[4]C)(O)2	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]O[4]HH)2(CCHN)(NCS)	S(C[6a]C[6a]2)(NC[4]C)(O)2	118.6780	0.000	1	118.6780	0.000	1	118.6780	0.000	1	118.6780	0.000	1	120.8817	12.467	7	120.8817	12.467	7
956	478	956	0:SP3_SP2_SP3	N	C[3x4]	N	4:3:3:	4:4:4:3:	3:3:1:	C[3x4]-4:C-3:N-3:	C[4,4]-4:C[4,4]-4:C[4,4]-4:N-3:	N-3:C-3:H-1:	N(C[3x4]C[4,4]3)(COO)(NCH)	C[3x4](C[4,4]C[3x4]HH)3(NCN)	N(NC[3x4]C)(COO)(H)	N(C[3x4]C[4,4]3)(COO)(NCH)	C[3x4](C[4,4]C[3x4]HH)3(NCN){1|C<3>}	N(NC[3x4]C)(COO)(H)	116.4150	0.000	1	116.4150	0.000	1	116.4150	0.000	1	116.4150	0.000	1	116.4150	0.000	1	116.4150	0.000	1
956	486	490	0:SP2_SP3_SP3	N	C[3,3]	C	4:4:4:	9:2:2:3:	3:4:1:1:	C[3,3]-4:C-4:C-4:	Nb[4x3]-9:O[3]-2:O[3]-2:N-3:	N-3:C-4:H-1:H-1:	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	C[3,3](Nb[4x3]C[3,3]O[3]4Cl3)(O[3]Nb[4x3])2(NCC)	C(NC[3,3]C)(CH3)(H)2	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	C[3,3](Nb[4x3]C[3,3]O[3]4Cl3)(O[3]Nb[4x3])2(NCC){1|N<3>}	C(NC[3,3]C)(CH3)(H)2	120.3485	0.484	2	120.3485	0.235	2	120.3485	0.235	2	120.3485	0.235	2	120.3485	0.235	2	118.0729	3.832	15
956	486	490	0:SP2_SP3_SP3	N	C[3,6]	C	4:3:4:	3:5:2:3:	3:4:1:1:	C[3,6]-4:C-3:C-4:	C[5a,6]-3:C[3,6]-5:H[3]-2:N-3:	N-3:C-4:H-1:H-1:	N(C[3,6]C[5a,6]C[3,6]H[3])(CC[6a]O)(CCHH)	C[3,6](C[5a,6]C[5a,6a]C[5a,6])(C[3,6]C[6]H[3]HH)(H[3]C[3,6])(NCC)	C(NC[3,6]C)(CHOO)(H)2	N(C[3,6]C[5a,6]C[3,6]H[3])(CC[6a]O)(CCHH)	C[3,6](C[5a,6]C[5a,6a]C[5a,6])(C[3,6]C[6]H[3]HH)(H[3]C[3,6])(NCC){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(NC[3,6]C)(CHOO)(H)2	119.0640	0.000	1	119.0640	0.000	1	119.0640	0.000	1	119.0640	0.000	1	119.0640	0.000	1	118.0729	3.832	15
956	486	490	0:SP2_SP3_SP3	N	C[3]	C	4:3:4:	4:2:3:3:	3:1:1:1:	C[3]-4:C-3:C-4:	C[3]-4:O[3]-2:C-3:N-3:	N-3:H-1:H-1:H-1:	N(C[3]C[3]O[3]C)(CC[6a]O)(CH3)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC)	C(NC[3]C)(H)3	N(C[3]C[3]O[3]C)(CC[6a]O)(CH3)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC){2|C<3>}	C(NC[3]C)(H)3	118.2510	0.000	1	118.2510	0.000	1	118.2510	0.000	1	118.2510	0.000	1	117.6111	3.592	12	118.0729	3.832	15
956	486	490	0:SP2_SP3_SP3	N	C[3]	C	4:3:4:	4:4:3:1:	4:3:1:1:	C[3]-4:C-3:C-4:	C[3]-4:C[3]-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(C[3]C[3]2H)(CC[6a]O)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	C(CC[6a]HH)(NC[3]C)(H)2	N(C[3]C[3]2H)(CC[6a]O)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	C(CC[6a]HH)(NC[3]C)(H)2	115.8770	0.000	2	115.8770	0.000	2	115.8770	0.000	2	115.8770	0.000	2	117.6111	3.592	12	118.0729	3.832	15
956	486	490	0:SP2_SP3_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:3:1:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:C-3:H-1:H-1:	N(C[3]C[3]2H)(CCHH)(CCO)	C[3](C[3]C[3]HH)2(NCC)(H)	C(NC[3]C)(CNO)(H)2	N(C[3]C[3]2H)(CCHH)(CCO)	C[3](C[3]C[3]HH)2(NCC)(H)	C(NC[3]C)(CNO)(H)2	117.9570	1.102	3	117.9570	1.213	3	117.9570	1.213	3	117.9570	1.213	3	117.6111	3.592	12	118.0729	3.832	15
956	486	490	0:SP2_SP3_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	C(NC[3]C)(CCHH)(H)2	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	C(NC[3]C)(CCHH)(H)2	113.4520	0.000	1	113.4520	0.000	1	117.8233	9.666	4	117.8233	9.666	4	117.6111	3.592	12	118.0729	3.832	15
956	486	490	0:SP2_SP3_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	C(NC[3]C)(CHHN)(H)2	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	C(NC[3]C)(CHHN)(H)2	120.4010	0.000	1	120.4010	0.000	1	117.8233	9.666	4	117.8233	9.666	4	117.6111	3.592	12	118.0729	3.832	15
956	486	490	0:SP2_SP3_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H)	C(NC[3]C)(CHHN)(H)2	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H){4|C<3>}	C(NC[3]C)(CHHN)(H)2	118.7200	1.280	2	118.7200	1.638	2	117.8233	9.666	4	117.8233	9.666	4	117.6111	3.592	12	118.0729	3.832	15
956	486	490	0:SP2_SP3_SP3	N	C[3]	C	4:4:4:	4:4:4:3:	3:4:4:1:	C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:N-3:	N-3:C-4:C-4:H-1:	N(C[3]C[3]2C)(CCCH)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	C(NC[3]C)(CH3)2(H)	N(C[3]C[3]2C)(CCCH)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	C(NC[3]C)(CH3)2(H)	118.0820	0.827	2	118.0820	0.684	2	118.0820	0.684	2	118.0820	0.684	2	117.6111	3.592	12	118.0729	3.832	15
956	486	490	0:SP3_SP3_SP3	N	C[3,3]	C	4:4:4:	9:2:2:3:	3:4:1:1:	C[3,3]-4:C-4:C-4:	Nb[4x3]-9:O[3]-2:O[3]-2:N-3:	N-3:C-4:H-1:H-1:	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	C[3,3](Nb[4x3]C[3,3]O[3]4Cl3)(O[3]Nb[4x3])2(NCC)	C(NC[3,3]C)(CH3)(H)2	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	C[3,3](Nb[4x3]C[3,3]O[3]4Cl3)(O[3]Nb[4x3])2(NCC){1|N<3>}	C(NC[3,3]C)(CH3)(H)2	120.3280	0.182	2	120.3280	0.033	2	120.3280	0.033	2	120.3280	0.033	2	120.3280	0.033	2	116.1526	5.335	16
956	486	490	0:SP3_SP3_SP3	N	C[3,6]	C	4:4:4:	4:4:2:3:	3:4:1:1:	C[3,6]-4:C-4:C-4:	C[3,6]-4:C[3]-4:S[6]-2:N-3:	N-3:C-4:H-1:H-1:	N(C[3,6]C[3,6]C[3]S[6])(CCHH)2	C[3,6](C[3,6]C[3]P[6]C)(C[3]C[3,6]CH)(S[6]C[6,6a])(NCC)	C(NC[3,6]C)(CH3)(H)2	N(C[3,6]C[3,6]C[3]S[6])(CCHH)2	C[3,6](C[3,6]C[3]P[6]C)(C[3]C[3,6]CH)(S[6]C[6,6a])(NCC){4|C<3>}	C(NC[3,6]C)(CH3)(H)2	115.7900	1.673	2	115.7900	2.799	2	115.7900	2.799	2	115.7900	2.799	2	115.7900	2.799	2	116.1526	5.335	16
956	486	490	0:SP3_SP3_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:3:1:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:C-3:H-1:H-1:	N(C[3]C[3]2H)(CCHH)(CCO)	C[3](C[3]C[3]HH)2(NCC)(H)	C(NC[3]C)(CNO)(H)2	N(C[3]C[3]2H)(CCHH)(CCO)	C[3](C[3]C[3]HH)2(NCC)(H)	C(NC[3]C)(CNO)(H)2	117.4050	0.000	1	117.4050	0.000	1	117.4050	0.000	1	117.4050	0.000	1	115.5172	3.384	12	116.1526	5.335	16
956	486	490	0:SP3_SP3_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	C(NC[3]C)(CCHN)(H)2	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	C(NC[3]C)(CCHN)(H)2	116.1020	0.000	1	116.1020	0.000	1	116.1020	0.000	1	116.1020	0.000	1	115.5172	3.384	12	116.1526	5.335	16
956	486	490	0:SP3_SP3_SP3	N	C[3]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:N-3:H-1:	N[6]-3:N-3:H-1:H-1:	N(C[3]C[3]2H)(CN[6]HH)2	C[3](C[3]C[3]HH)2(NCC)(H)	C(N[6]C[5,6]C[6])(NC[3]C)(H)2	N(C[3]C[3]2H)(CN[6]HH)2	C[3](C[3]C[3]HH)2(NCC)(H)	C(N[6]C[5,6]C[6])(NC[3]C)(H)2	117.4490	0.000	1	117.4490	0.000	1	117.1210	0.215	2	116.4546	0.872	5	115.5172	3.384	12	116.1526	5.335	16
956	486	490	0:SP3_SP3_SP3	N	C[3]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[3]-4:C-4:C-4:	C[3]-4:C[3]-4:N-3:H-1:	N[6]-3:N-3:H-1:H-1:	N(C[3]C[3]2H)(CN[6]HH)2	C[3](C[3]C[3]HH)2(NCC)(H)	C(N[6]C[6,6a]C[5,6])(NC[3]C)(H)2	N(C[3]C[3]2H)(CN[6]HH)2	C[3](C[3]C[3]HH)2(NCC)(H)	C(N[6]C[6,6a]C[5,6])(NC[3]C)(H)2	116.7930	0.000	1	116.7930	0.000	1	117.1210	0.215	2	116.4546	0.872	5	115.5172	3.384	12	116.1526	5.335	16
956	486	490	0:SP3_SP3_SP3	N	C[3]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[3]-4:C-4:S-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C(C[6a]C[6a]2)(NC[3]S)(H)2	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C(C[6a]C[6a]2)(NC[3]S)(H)2	115.7030	0.000	1	115.7030	0.000	1	116.0103	0.895	3	116.4546	0.872	5	115.5172	3.384	12	116.1526	5.335	16
956	486	490	0:SP3_SP3_SP3	N	C[3]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[3]-4:C-4:S-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C[3](C[3]C[3]HH)2(NCS)(H)	C(C[6a]C[6a]2)(NC[3]S)(H)2	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C[3](C[3]C[3]HH)2(NCS)(H)	C(C[6a]C[6a]2)(NC[3]S)(H)2	116.1640	1.284	2	116.1640	1.649	2	116.0103	0.895	3	116.4546	0.872	5	115.5172	3.384	12	116.1526	5.335	16
956	486	490	0:SP3_SP3_SP3	N	C[3]	C	4:4:4:	4:4:3:1:	3:4:1:1:	C[3]-4:S-4:C-4:	C[3]-4:C[3]-4:N-3:H-1:	N-3:C-4:H-1:H-1:	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	C(NC[3]S)(CCHH)(H)2	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	C(NC[3]S)(CCHH)(H)2	112.1595	0.255	2	112.1595	0.065	2	112.1595	0.065	2	112.1595	0.065	2	115.5172	3.384	12	116.1526	5.335	16
956	486	490	0:SP3_SP3_SP3	N	C[3]	C	4:4:4:	4:4:3:3:	3:4:1:1:	C[5]-4:C[3]-4:C-4:	C[3]-4:C[3]-4:N-3:N-3:	N-3:C-4:H-1:H-1:	N(C[5]C[5]2Fe)(C[3]C[3]2N)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	C(NC[3]C[5])(CC3)(H)2	N(C[5]C[5]2Fe)(C[3]C[3]2N)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	C(NC[3]C[5])(CC3)(H)2	115.4725	1.641	2	115.4725	2.694	2	115.4725	2.694	2	115.4725	2.694	2	115.5172	3.384	12	116.1526	5.335	16
956	486	490	0:SP3_SP3_SP3	N	C[3]	C	4:4:4:	4:4:4:3:	3:1:1:1:	C[3]-4:S-4:C-4:	C[5]-4:C[3]-4:C[3]-4:N-3:	N-3:H-1:H-1:H-1:	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(NCS)	C(NC[3]S)(H)3	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(NCS){4|C<3>}	C(NC[3]S)(H)3	115.1620	0.000	1	115.1620	0.000	1	115.1620	0.000	1	115.1620	0.000	1	115.5172	3.384	12	116.1526	5.335	16
956	486	643	0:SP2_SP2_SP3	N	C[3]	C[6a]	3:3:4:	4:4:3:1:	3:2:3:	C[6a]-3:C[6]-3:C[3]-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NC[3]C[6])	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NC[3]C[6]){1|C<3>,2|H<1>}	115.8520	0.000	1	115.8520	0.000	1	115.8520	0.000	1	115.8520	0.000	1	121.7453	14.787	9	121.7453	14.787	9
956	486	643	0:SP2_SP2_SP3	N	C[3]	C[6a]	3:3:4:	4:4:3:1:	3:3:2:	C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:N[6a]-2:	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]C)(NC[6a]C[3])(N[6a]C[6a])	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]C)(NC[6a]C[3])(N[6a]C[6a]){1|C<3>,2|H<1>}	118.0650	0.000	1	118.0650	0.000	1	117.2825	1.225	2	117.2825	1.225	2	121.7453	14.787	9	121.7453	14.787	9
956	486	643	0:SP2_SP2_SP3	N	C[3]	C[6a]	3:3:4:	4:4:3:1:	3:3:2:	C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:N[6a]-2:	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]N)(NC[6a]C[3])(N[6a]C[6a])	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]N)(NC[6a]C[3])(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|C<4>}	116.5000	0.000	1	116.5000	0.000	1	117.2825	1.225	2	117.2825	1.225	2	121.7453	14.787	9	121.7453	14.787	9
956	486	643	0:SP2_SP2_SP3	N	C[3]	C[6a]	3:4:1:	4:4:3:1:	2:3:3:	C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	S[6a]-2:C[6a]-3:N-3:	N(C[6a]C[6a]S[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(NC[3]H)	N(C[6a]C[6a]S[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(NC[3]H){1|O<1>,2|C<3>}	124.2580	0.000	1	124.2580	0.000	1	124.2580	0.000	1	124.2580	0.000	1	121.7453	14.787	9	121.7453	14.787	9
956	486	643	0:SP2_SP2_SP3	N	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:2:3:	C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[5a,6a]-3:N[6a]-2:N-3:	N(C[6a]C[5a,6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NC[3]H)	N(C[6a]C[5a,6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NC[3]H){1|C<3>,1|N<2>,2|N<3>}	122.9730	0.783	2	124.0795	1.861	4	124.0795	1.861	4	124.2066	1.477	5	121.7453	14.787	9	121.7453	14.787	9
956	486	643	0:SP2_SP2_SP3	N	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:2:3:	C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[5a,6a]-3:N[6a]-2:N-3:	N(C[6a]C[5a,6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NC[3]H)	N(C[6a]C[5a,6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NC[3]H){1|Cl<1>,1|C<3>,1|N<2>,1|N<3>}	125.1860	0.269	2	124.0795	1.861	4	124.0795	1.861	4	124.2066	1.477	5	121.7453	14.787	9	121.7453	14.787	9
956	486	643	0:SP2_SP2_SP3	N	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:2:3:	C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N(C[6a]C[6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[3]H)	N(C[6a]C[6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[3]H){1|H<1>,1|N<3>,1|O<1>}	124.7150	0.000	1	124.7150	0.000	1	124.7150	0.000	1	124.2066	1.477	5	121.7453	14.787	9	121.7453	14.787	9
956	486	643	0:SP3_SP2_SP3	N	C[3]	C[6a]	3:3:4:	4:4:3:1:	3:3:2:	C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:N[6a]-2:	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]C)(NC[6a]C[3])(N[6a]C[6a])	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]C)(NC[6a]C[3])(N[6a]C[6a]){1|C<3>,2|H<1>}	116.5821	0.714	10	116.4180	0.755	11	116.3654	0.501	22	116.3654	0.501	22	116.3654	0.501	22	116.3654	0.501	22
956	486	643	0:SP3_SP2_SP3	N	C[3]	C[6a]	3:3:4:	4:4:3:1:	3:3:2:	C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:N[6a]-2:	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]C)(NC[6a]C[3])(N[6a]C[6a])	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]C)(NC[6a]C[3])(N[6a]C[6a]){1|Si<4>,1|C<3>,1|H<1>}	114.7770	0.000	1	116.4180	0.755	11	116.3654	0.501	22	116.3654	0.501	22	116.3654	0.501	22	116.3654	0.501	22
956	486	643	0:SP3_SP2_SP3	N	C[3]	C[6a]	3:3:4:	4:4:3:1:	3:3:2:	C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:N[6a]-2:	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]N)(NC[6a]C[3])(N[6a]C[6a])	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]N)(NC[6a]C[3])(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>}	116.3332	0.563	10	116.3128	0.290	11	116.3654	0.501	22	116.3654	0.501	22	116.3654	0.501	22	116.3654	0.501	22
956	486	643	0:SP3_SP2_SP3	N	C[3]	C[6a]	3:3:4:	4:4:3:1:	3:3:2:	C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:N[6a]-2:	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]N)(NC[6a]C[3])(N[6a]C[6a])	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[6a](C[6a]C[6a]N)(NC[6a]C[3])(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|C<4>}	116.1090	0.000	1	116.3128	0.290	11	116.3654	0.501	22	116.3654	0.501	22	116.3654	0.501	22	116.3654	0.501	22
956	486	762	0:SP2_SP2_SP3	N	C[3]	C[6]	3:3:4:	4:4:3:1:	3:3:3:	C[6a]-3:C[6]-3:C[3]-4:	C[3]-4:C[3]-4:N-3:H-1:	N-3:C[6]-3:N[6]-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	C[6](NC[6a]C[3])(C[6]C[6]N)(N[6]C[6]H)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	C[6](NC[6a]C[3])(C[6]C[6]N)(N[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	116.9480	0.000	1	116.9480	0.000	1	116.9480	0.000	1	116.9480	0.000	1	120.6960	28.095	2	120.6960	28.095	2
956	486	762	0:SP2_SP2_SP3	N	C[3]	C[6]	3:4:1:	4:4:3:1:	3:3:3:	C[6]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[6]-3:N[6]-3:N-3:	N(C[6]C[6]N[6])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6]H)(H)	C[6](C[6]C[6]N)(N[6]C[6]H)(NC[3]H)	N(C[6]C[6]N[6])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6]H)(H)	C[6](C[6]C[6]N)(N[6]C[6]H)(NC[3]H){1|C<3>,1|C<4>,1|H<1>}	124.4440	0.000	1	124.4440	0.000	1	124.4440	0.000	1	124.4440	0.000	1	120.6960	28.095	2	120.6960	28.095	2
956	486	863	0:SP2_SP2_SP3	N	C[3,5]	O	4:1:1:	4:4:3:3:	3:	C[3,5]-4:O-1:O-1:	C[3]-4:C[3,5]-4:C[5]-3:N-3:	N-3:	N(C[3,5]C[3,5]C[3]C[5])(O)2	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(NOO)	O(NC[3,5]O)	N(C[3,5]C[3,5]C[3]C[5])(O)2	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(NOO){2|C<3>,2|H<1>}	O(NC[3,5]O)	117.3290	0.578	4	117.3290	0.334	4	117.3290	0.334	4	117.3290	0.334	4	117.7078	0.376	8	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3,5]	O	4:1:1:	4:4:4:3:	3:	C[3,5]-4:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-4:N-3:	N-3:	N(C[3,5]C[3,5]C[3]C[5])(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO)	O(NC[3,5]O)	N(C[3,5]C[3,5]C[3]C[5])(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO){2|C<3>,2|H<1>}	O(NC[3,5]O)	118.1195	0.449	2	118.1195	0.202	2	118.1195	0.202	2	118.0865	0.162	4	117.7078	0.376	8	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3,5]	O	4:1:1:	4:4:4:3:	3:	C[3,5]-4:O-1:O-1:	C[3,5]-4:C[5]-4:C[3]-4:N-3:	N-3:	N(C[3,5]C[3,5]C[3]C[5])(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(NOO)	O(NC[3,5]O)	N(C[3,5]C[3,5]C[3]C[5])(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(NOO){2|H<1>,4|C<3>}	O(NC[3,5]O)	118.0535	0.530	2	118.0535	0.281	2	118.0535	0.281	2	118.0865	0.162	4	117.7078	0.376	8	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3,6]	O	4:1:1:	4:4:3:3:	3:	C[3,6]-4:O-1:O-1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	N-3:	N(C[3,6]C[3,6]C[3]C[6])(O)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO)	O(NC[3,6]O)	N(C[3,6]C[3,6]C[3]C[6])(O)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO){1|C<4>,3|H<1>}	O(NC[3,6]O)	117.9857	1.384	4	117.9857	1.916	4	117.9939	0.865	8	117.9939	0.865	8	117.9939	0.865	8	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3,6]	O	4:1:1:	4:4:3:3:	3:	C[3,6]-4:O-1:O-1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	N-3:	N(C[3,6]C[3,6]C[3]C[6])(O)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO)	O(NC[3,6]O)	N(C[3,6]C[3,6]C[3]C[6])(O)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO){1|H<1>,2|C<3>}	O(NC[3,6]O)	118.0020	0.321	4	118.0020	0.103	4	117.9939	0.865	8	117.9939	0.865	8	117.9939	0.865	8	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:2:2:3:	3:	C[3]-4:O-1:O-1:	C[3]-4:O[3]-2:S-2:N-3:	N-3:	N(C[3]C[3]O[3]S)(O)2	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	O(NC[3]O)	N(C[3]C[3]O[3]S)(O)2	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	O(NC[3]O)	117.3025	0.026	2	117.3025	0.001	2	117.3025	0.001	2	117.3025	0.001	2	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:2:3:1:	3:	C[3]-4:O-1:O-1:	C[3,4]-4:O[3]-2:N-3:H-1:	N-3:	N(C[3]C[3,4]O[3]H)(O)2	C[3](C[3,4]C[4]2O[3])(O[3]C[3,4])(NOO)(H)	O(NC[3]O)	N(C[3]C[3,4]O[3]H)(O)2	C[3](C[3,4]C[4]2O[3])(O[3]C[3,4])(NOO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(NC[3]O)	117.3405	2.166	2	117.3405	4.691	2	117.3405	4.691	2	117.3405	4.691	2	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:2:4:3:	3:	C[3]-4:O-1:O-1:	C[3]-4:O[3]-2:C-4:N-3:	N-3:	N(C[3]C[3]O[3]C)(O)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3)(NOO)	O(NC[3]O)	N(C[3]C[3]O[3]C)(O)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3)(NOO){2|C<3>}	O(NC[3]O)	117.6395	0.209	2	117.6395	0.044	2	117.6395	0.044	2	117.6395	0.044	2	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:3:2:3:	3:	C[3]-4:O-1:O-1:	C[3]-4:C[6a]-3:O[3]-2:N-3:	N-3:	N(C[3]C[6a]C[3]O[3])(O)2	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(NOO)	O(NC[3]O)	N(C[3]C[6a]C[3]O[3])(O)2	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(NOO){2|H<1>,4|C<3>}	O(NC[3]O)	117.9230	0.648	2	117.9230	0.420	2	117.9230	0.420	2	117.9230	0.420	2	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:4:3:1:	3:	C[3]-4:O-1:O-1:	C[3,5]-4:C[3,5]-4:N-3:H-1:	N-3:	N(C[3]C[3,5]2H)(O)2	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H)	O(NC[3]O)	N(C[3]C[3,5]2H)(O)2	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H){1|C<3>,1|S<2>,3|H<1>}	O(NC[3]O)	118.1140	2.560	2	118.1140	6.552	2	118.1140	6.552	2	117.8591	2.125	12	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:4:3:1:	3:	C[3]-4:O-1:O-1:	C[3,6]-4:C[3,6]-4:N-3:H-1:	N-3:	N(C[3]C[3,6]2H)(O)2	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H)	O(NC[3]O)	N(C[3]C[3,6]2H)(O)2	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H){1|O<1>,2|C<4>,2|H<1>}	O(NC[3]O)	118.0315	1.846	2	118.0315	3.409	2	118.0315	3.409	2	117.8591	2.125	12	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:4:3:1:	3:	C[3]-4:O-1:O-1:	C[3]-4:C[3,5]-4:N-3:H-1:	N-3:	N(C[3]C[3,5]C[3]H)(O)2	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H)	O(NC[3]O)	N(C[3]C[3,5]C[3]H)(O)2	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H){2|O<1>,4|C<3>}	O(NC[3]O)	117.9185	2.688	2	117.9185	7.224	2	117.9185	7.224	2	117.8591	2.125	12	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:4:3:1:	3:	C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[3]C[3]2H)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	O(NC[3]O)	N(C[3]C[3]2H)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	O(NC[3]O)	117.6968	1.080	6	117.6968	1.166	6	117.6968	1.166	6	117.8591	2.125	12	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:4:3:3:	3:	C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:	N(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	O(NC[3]O)	N(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	O(NC[3]O)	117.9140	3.164	2	117.9140	10.008	2	117.8679	5.013	8	117.8679	5.013	8	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:4:3:3:	3:	C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:	N(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)2(CCH)(NOO)	O(NC[3]O)	N(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)2(CCH)(NOO)	O(NC[3]O)	118.2155	0.757	2	118.2155	0.574	2	117.8679	5.013	8	117.8679	5.013	8	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:4:3:3:	3:	C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:	N(C[3]C[3]2C)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO)	O(NC[3]O)	N(C[3]C[3]2C)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO){2|C<3>}	O(NC[3]O)	117.6710	2.835	4	117.6710	8.036	4	117.8679	5.013	8	117.8679	5.013	8	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:4:4:3:	3:	C[3]-4:O-1:O-1:	C[3]-4:C[3,5]-4:C-4:N-3:	N-3:	N(C[3]C[3,5]C[3]C)(O)2	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO)	O(NC[3]O)	N(C[3]C[3,5]C[3]C)(O)2	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO){2|O<1>,4|C<3>}	O(NC[3]O)	117.5160	0.725	2	117.5160	0.526	2	117.5160	0.526	2	117.9107	0.463	6	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:1:1:	4:4:4:3:	3:	C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:C-4:N-3:	N-3:	N(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)2(CCHN)(NOO)	O(NC[3]O)	N(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)2(CCHN)(NOO)	O(NC[3]O)	118.1080	0.663	4	118.1080	0.440	4	118.1080	0.440	4	117.9107	0.463	6	117.7399	2.091	35	117.7747	1.605	51
956	486	863	0:SP2_SP2_SP3	N	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[3]C[3]2H)(CC[6a]2)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H)	O(NC[3]C)	N(C[3]C[3]2H)(CC[6a]2)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H){2|C<3>}	O(NC[3]C)	115.7690	0.000	1	115.7690	0.000	1	115.7690	0.000	1	115.7690	0.000	1	117.7399	2.091	35	117.7747	1.605	51
956	486	887	0:SP3_SP3_SP3	N	C[3]	S	4:3:1:	4:4:3:2:	3:4:1:	C[3]-4:S-3:H-1:	C[3]-4:C[3]-4:N-3:O-2:	N-3:C-4:O-1:	N(C[3]C[3]2O)(SCO)(H)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC)	S(NC[3]H)(CC3)(O)	N(C[3]C[3]2O)(SCO)(H)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC){2|C<3>}	S(NC[3]H)(CC3)(O)	116.1970	0.000	1	116.1970	0.000	1	116.1970	0.000	1	116.1970	0.000	1	116.1970	0.000	1	116.1970	0.000	1
956	486	930	0:SP2_SP2_SP3	N	C[3,6]	C	4:3:4:	3:5:2:3:	3:3:1:	C[3,6]-4:C-3:C-4:	C[5a,6]-3:C[3,6]-5:H[3]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[3,6]C[5a,6]C[3,6]H[3])(CC[6a]O)(CCHH)	C[3,6](C[5a,6]C[5a,6a]C[5a,6])(C[3,6]C[6]H[3]HH)(H[3]C[3,6])(NCC)	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[3,6](C[5a,6]C[5a,6a]C[5a,6])(C[3,6]C[6]H[3]HH)(H[3]C[3,6])(NCC){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[3,6]C)(O)	122.7540	0.000	1	122.7540	0.000	1	122.7540	0.000	1	122.7540	0.000	1	122.7540	0.000	1	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[5a]-3:N-3:H-1:	N(C[3]C[3]2H)(CC[5a]H)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	C(C[5a]C[5a]N[5a])(NC[3]H)(H)	N(C[3]C[3]2H)(CC[5a]H)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	C(C[5a]C[5a]N[5a])(NC[3]H)(H)	124.9220	0.000	1	124.9220	0.000	1	124.9220	0.000	1	123.0927	12.003	4	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:H-1:	N(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[3]H)(H)	N(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[3]H)(H)	127.0690	0.000	1	127.0690	0.000	1	127.0690	0.000	1	123.0927	12.003	4	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[3]C[3]2H)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C(C[6a]C[6a]2)(NC[3]H)(O)	N(C[3]C[3]2H)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C(C[6a]C[6a]2)(NC[3]H)(O)	120.2000	0.000	1	120.2000	0.000	1	120.1900	0.000	2	123.0927	12.003	4	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[3]C[3]2H)(CC[6a]O)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	C(C[6a]C[6a]2)(NC[3]H)(O)	N(C[3]C[3]2H)(CC[6a]O)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	C(C[6a]C[6a]2)(NC[3]H)(O)	120.1800	0.000	1	120.1800	0.000	1	120.1900	0.000	2	123.0927	12.003	4	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[5]-3:N-3:	N(C[3]C[3]2H)(CC[6a]C[5])(H)	C[3](C[3]C[3]HH)2(NCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[3]H)	N(C[3]C[3]2H)(CC[6a]C[5])(H)	C[3](C[3]C[3]HH)2(NCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[3]H)	127.9810	0.000	1	127.9810	0.000	1	127.9810	0.000	1	124.3980	25.676	2	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[3]C[3]2H)(CC[6a]2)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H)	C(C[6a]C[6a]2)2(NC[3]O)	N(C[3]C[3]2H)(CC[6a]2)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H){2|C<3>}	C(C[6a]C[6a]2)2(NC[3]O)	120.8150	0.000	1	120.8150	0.000	1	120.8150	0.000	1	124.3980	25.676	2	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:3:	3:2:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:O-2:O-1:	N(C[3]C[3]2C)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH)	C(NC[3]H)(OC)(O)	N(C[3]C[3]2C)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH){2|C<3>}	C(NC[3]H)(OC)(O)	119.9290	0.000	1	119.9290	0.000	1	119.9290	0.000	1	119.9290	0.000	1	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:3:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(C[3]C[3]2C)(CC[6a]O)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH)	C(C[6a]C[6a]2)(NC[3]H)(O)	N(C[3]C[3]2C)(CC[6a]O)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	C(C[6a]C[6a]2)(NC[3]H)(O)	122.0480	0.000	1	122.0480	0.000	1	120.3460	5.794	2	120.3460	5.794	2	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:3:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:N-3:O-1:	N(C[3]C[3]2C)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH)	C(C[6a]C[6a]2)(NC[3]H)(O)	N(C[3]C[3]2C)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH){4|C<3>}	C(C[6a]C[6a]2)(NC[3]H)(O)	118.6440	0.000	1	118.6440	0.000	1	120.3460	5.794	2	120.3460	5.794	2	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:3:	3:4:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:C-4:O-1:	N(C[3]C[3]2C)(CCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH)	C(NC[3]H)(CH3)(O)	N(C[3]C[3]2C)(CCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH){2|C<3>}	C(NC[3]H)(CH3)(O)	120.6400	0.926	2	120.6400	0.858	2	120.6400	0.858	2	120.6400	0.858	2	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:3:	4:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(C[3]C[3]2C)(CC[5]O)(H)	C[3](C[3]C[3]HH)2(CNO)(NCH)	C(C[5]C[5]N[5]H)(NC[3]H)(O)	N(C[3]C[3]2C)(CC[5]O)(H)	C[3](C[3]C[3]HH)2(CNO)(NCH)	C(C[5]C[5]N[5]H)(NC[3]H)(O)	120.8956	1.559	15	120.8956	2.429	15	121.1461	2.625	17	121.1461	2.625	17	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:3:3:	4:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[5]-4:N-3:O-1:	N(C[3]C[3]2C)(CC[5]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH)	C(C[5]C[5]N[5]H)(NC[3]H)(O)	N(C[3]C[3]2C)(CC[5]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH){2|C<3>}	C(C[5]C[5]N[5]H)(NC[3]H)(O)	123.0250	0.021	2	123.0250	0.000	2	121.1461	2.625	17	121.1461	2.625	17	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:1:	4:4:4:3:	3:4:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:P-4:N-3:	N-3:C-4:O-1:	N(C[3]C[3]2P)(CCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH)	C(NC[3]H)(CH3)(O)	N(C[3]C[3]2P)(CCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH){2|C<3>}	C(NC[3]H)(CH3)(O)	123.1642	0.914	4	123.1642	0.835	4	123.1642	0.835	4	123.1642	0.835	4	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:3:	4:4:3:3:	3:2:1:	C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:N-3:	N-3:O-2:O-1:	N(C[3]C[3]2C)(COO)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	C(NC[3]C)(OC)(O)	N(C[3]C[3]2C)(COO)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	C(NC[3]C)(OC)(O)	118.3480	2.864	2	118.3480	8.201	2	118.3480	8.201	2	118.3480	8.201	2	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:4:	4:2:3:3:	3:3:1:	C[3]-4:C-3:C-4:	C[3]-4:O[3]-2:C-3:N-3:	C[6a]-3:N-3:O-1:	N(C[3]C[3]O[3]C)(CC[6a]O)(CH3)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC)	C(C[6a]C[6a]2)(NC[3]C)(O)	N(C[3]C[3]O[3]C)(CC[6a]O)(CH3)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC){2|C<3>}	C(C[6a]C[6a]2)(NC[3]C)(O)	121.5330	0.000	1	121.5330	0.000	1	121.5330	0.000	1	121.5330	0.000	1	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:3:4:	4:4:3:1:	3:3:1:	C[3]-4:C-3:C-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[3]C[3]2H)(CC[6a]O)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[3]C)(O)	N(C[3]C[3]2H)(CC[6a]O)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	C(C[6a]C[6a]2)(NC[3]C)(O)	126.4630	0.000	2	126.4630	0.000	2	126.4630	0.000	2	126.4630	0.000	2	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:2:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	C(NC[3]C)(OC)(O)	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	C(NC[3]C)(OC)(O)	123.9710	7.893	2	123.9710	62.295	2	122.6847	23.427	4	122.6847	23.427	4	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:2:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H)	C(NC[3]C)(OC)(O)	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H){4|C<3>}	C(NC[3]C)(OC)(O)	121.3985	1.170	2	121.3985	1.370	2	122.6847	23.427	4	122.6847	23.427	4	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP2_SP2_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:3:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:C-3:O-1:	N(C[3]C[3]2H)(CCHH)(CCO)	C[3](C[3]C[3]HH)2(NCC)(H)	C(NC[3]C)(CCH)(O)	N(C[3]C[3]2H)(CCHH)(CCO)	C[3](C[3]C[3]HH)2(NCC)(H)	C(NC[3]C)(CCH)(O)	123.1180	0.216	3	123.1180	0.047	3	123.1180	0.047	3	123.1180	0.047	3	121.9649	7.239	44	121.9825	7.088	45
956	486	930	0:SP3_SP2_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:2:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:O-2:O-1:	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	C(NC[3]C)(OC)(O)	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	C(NC[3]C)(OC)(O)	118.5010	0.000	1	118.5010	0.000	1	118.5010	0.000	1	118.5010	0.000	1	121.0850	13.354	2	121.0850	13.354	2
956	486	930	0:SP3_SP2_SP3	N	C[3]	C	4:4:3:	4:4:3:1:	3:3:1:	C[3]-4:C-4:C-3:	C[3]-4:C[3]-4:N-3:H-1:	N-3:C-3:O-1:	N(C[3]C[3]2H)(CCHH)(CCO)	C[3](C[3]C[3]HH)2(NCC)(H)	C(NC[3]C)(CCH)(O)	N(C[3]C[3]2H)(CCHH)(CCO)	C[3](C[3]C[3]HH)2(NCC)(H)	C(NC[3]C)(CCH)(O)	123.6690	0.000	1	123.6690	0.000	1	123.6690	0.000	1	123.6690	0.000	1	121.0850	13.354	2	121.0850	13.354	2
956	486	945	0:SP2_SP3_SP3	N	C[3]	P	4:3:3:	4:4:3:1:	3:3:3:	C[3]-4:P-3:P-3:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[3]C[3]2H)(PC[6a]2)2	C[3](C[3]C[3]HH)2(NPP)(H)	P(C[6a]C[6a]2)2(NC[3]P)	N(C[3]C[3]2H)(PC[6a]2)2	C[3](C[3]C[3]HH)2(NPP)(H)	P(C[6a]C[6a]2)2(NC[3]P)	118.1680	3.018	2	118.1680	9.108	2	118.1680	9.108	2	118.1680	9.108	2	118.1680	9.108	2	118.1680	9.108	2
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	3:4:1:	4:4:3:1:	3:	C[6]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[6]C[6]N[6])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6]H)(H)	H(NC[3]C[6])	N(C[6]C[6]N[6])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6]H)(H)	H(NC[3]C[6])	117.7370	0.000	1	117.7370	0.000	1	117.7370	0.000	1	118.3293	1.671	7	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[6a]C[5a,6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(NC[6a]C[3])	N(C[6a]C[5a,6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(NC[6a]C[3])	118.3375	1.152	4	118.3375	1.328	4	118.4280	1.924	6	118.3293	1.671	7	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(NC[6a]C[3])	N(C[6a]C[6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(NC[6a]C[3])	116.9450	0.000	1	116.9450	0.000	1	118.4280	1.924	6	118.3293	1.671	7	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]S[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(NC[6a]C[3])	N(C[6a]C[6a]S[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(NC[6a]C[3])	120.2730	0.000	1	120.2730	0.000	1	118.4280	1.924	6	118.3293	1.671	7	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[3]C[3]2H)(CC[5a]H)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(NC[3]C)	N(C[3]C[3]2H)(CC[5a]H)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(NC[3]C)	112.5440	0.000	1	112.5440	0.000	1	116.8820	7.028	5	116.8820	7.028	5	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[3]C[3]2H)(CC[6a]C[5])(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(NC[3]C)	N(C[3]C[3]2H)(CC[6a]C[5])(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(NC[3]C)	117.6320	0.000	1	117.6320	0.000	1	116.8820	7.028	5	116.8820	7.028	5	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(NC[3]C)	N(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(NC[3]C)	116.3690	0.000	1	116.3690	0.000	1	116.8820	7.028	5	116.8820	7.028	5	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[3]C[3]2H)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	H(NC[3]C)	N(C[3]C[3]2H)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	H(NC[3]C)	119.1040	0.000	1	119.1040	0.000	1	116.8820	7.028	5	116.8820	7.028	5	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[3]C[3]2H)(CC[6a]O)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(NC[3]C)	N(C[3]C[3]2H)(CC[6a]O)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(NC[3]C)	118.7610	0.000	1	118.7610	0.000	1	116.8820	7.028	5	116.8820	7.028	5	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:	N(C[3]C[3]2C)(CCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH)	H(NC[3]C)	N(C[3]C[3]2C)(CCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH){2|C<3>}	H(NC[3]C)	119.5460	0.219	2	119.5460	0.048	2	117.9631	5.966	22	117.9631	5.966	22	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:	N(C[3]C[3]2C)(CC[5]O)(H)	C[3](C[3]C[3]HH)2(CNO)(NCH)	H(NC[3]C)	N(C[3]C[3]2C)(CC[5]O)(H)	C[3](C[3]C[3]HH)2(CNO)(NCH)	H(NC[3]C)	117.5207	2.375	15	117.5207	5.640	15	117.9631	5.966	22	117.9631	5.966	22	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:	N(C[3]C[3]2C)(CC[5]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH)	H(NC[3]C)	N(C[3]C[3]2C)(CC[5]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH){2|C<3>}	H(NC[3]C)	117.8080	5.076	2	117.8080	25.762	2	117.9631	5.966	22	117.9631	5.966	22	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:	N(C[3]C[3]2C)(CC[6a]O)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH)	H(NC[3]C)	N(C[3]C[3]2C)(CC[6a]O)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	H(NC[3]C)	116.9780	0.000	1	116.9780	0.000	1	117.9631	5.966	22	117.9631	5.966	22	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:	N(C[3]C[3]2C)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH)	H(NC[3]C)	N(C[3]C[3]2C)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH){4|C<3>}	H(NC[3]C)	120.6490	0.000	1	120.6490	0.000	1	117.9631	5.966	22	117.9631	5.966	22	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	N-3:	N(C[3]C[3]2C)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH)	H(NC[3]C)	N(C[3]C[3]2C)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH){2|C<3>}	H(NC[3]C)	120.0430	0.000	1	120.0430	0.000	1	117.9631	5.966	22	117.9631	5.966	22	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:P-4:N-3:	N-3:	N(C[3]C[3]2P)(CCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH)	H(NC[3]C)	N(C[3]C[3]2P)(CCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH){2|C<3>}	H(NC[3]C)	118.4153	0.462	4	118.4153	0.214	4	118.4153	0.214	4	118.4153	0.214	4	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP2_SP-NON_SP3	N	C[3]	H	4:4:1:	4:4:3:2:	3:	C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:N-3:O-2:	N-3:	N(C[3]C[3]2O)(SO3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	H(NC[3]S)	N(C[3]C[3]2O)(SO3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	H(NC[3]S)	118.6110	0.000	1	118.6110	0.000	1	118.6110	0.000	1	118.6110	0.000	1	117.9532	4.528	39	117.9532	4.528	39
956	486	951	0:SP3_SP-NON_SP3	N	C[3]	H	4:3:1:	4:4:3:2:	3:	C[3]-4:S-3:H-1:	C[3]-4:C[3]-4:N-3:O-2:	N-3:	N(C[3]C[3]2O)(SCO)(H)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC)	H(NC[3]S)	N(C[3]C[3]2O)(SCO)(H)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC){2|C<3>}	H(NC[3]S)	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	116.1702	23.810	4	116.1702	23.810	4
956	486	951	0:SP3_SP-NON_SP3	N	C[3]	H	4:4:1:	3:4:4:3:	3:	C[3]-4:S-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:N-3:	N-3:	N(C[3]C[6a]C[3]2)(SO3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS)	H(NC[3]S)	N(C[3]C[6a]C[3]2)(SO3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS){2|C<3>,2|H<1>}	H(NC[3]S)	119.5120	0.000	1	119.5120	0.000	1	119.5120	0.000	1	119.5120	0.000	1	116.1702	23.810	4	116.1702	23.810	4
956	486	951	0:SP3_SP-NON_SP3	N	C[3]	H	4:4:1:	4:4:3:1:	3:	C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[3]C[3]2H)(SC[5]OO)(H)	C[3](C[3]C[3]HH)2(NHS)(H)	H(NC[3]S)	N(C[3]C[3]2H)(SC[5]OO)(H)	C[3](C[3]C[3]HH)2(NHS)(H)	H(NC[3]S)	121.1700	0.000	1	121.1700	0.000	1	121.1700	0.000	1	116.8285	37.697	2	116.1702	23.810	4	116.1702	23.810	4
956	486	951	0:SP3_SP-NON_SP3	N	C[3]	H	4:4:1:	4:4:3:1:	3:	C[6]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[6]C[5a]C[6]2)(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6]H)(H)	H(NC[3]C[6])	N(C[6]C[5a]C[6]2)(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6]H)(H)	H(NC[3]C[6])	112.4870	0.000	1	112.4870	0.000	1	112.4870	0.000	1	116.8285	37.697	2	116.1702	23.810	4	116.1702	23.810	4
956	486	952	0:SP2_SP3_SP3	N	C[3]	S	4:4:1:	4:4:3:2:	3:2:1:1:	C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:N-3:O-2:	N-3:O-2:O-1:O-1:	N(C[3]C[3]2O)(SO3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	S(NC[3]H)(OC)(O)2	N(C[3]C[3]2O)(SO3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	S(NC[3]H)(OC)(O)2	119.1330	0.000	1	119.1330	0.000	1	119.1330	0.000	1	119.1330	0.000	1	117.0657	3.206	3	117.0657	3.206	3
956	486	952	0:SP2_SP3_SP3	N	C[3]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3]-4:S-4:S-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[3]C[3]2H)(SC[6a]OO)2	C[3](C[3]C[3]HH)2(NSS)(H)	S(C[6a]C[6a]2)(NC[3]S)(O)2	N(C[3]C[3]2H)(SC[6a]OO)2	C[3](C[3]C[3]HH)2(NSS)(H)	S(C[6a]C[6a]2)(NC[3]S)(O)2	116.0320	0.038	2	116.0320	0.001	2	116.0320	0.001	2	116.0320	0.001	2	117.0657	3.206	3	117.0657	3.206	3
956	486	952	0:SP3_SP3_SP3	N	C[3]	S	4:4:1:	3:4:4:3:	3:2:1:1:	C[3]-4:S-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:N-3:	N-3:O-2:O-1:O-1:	N(C[3]C[6a]C[3]2)(SO3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS)	S(NC[3]H)(OC)(O)2	N(C[3]C[6a]C[3]2)(SO3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS){2|C<3>,2|H<1>}	S(NC[3]H)(OC)(O)2	119.7900	0.000	1	119.7900	0.000	1	119.7900	0.000	1	119.7900	0.000	1	117.1161	3.855	8	117.1161	3.855	8
956	486	952	0:SP3_SP3_SP3	N	C[3]	S	4:4:1:	4:4:3:1:	4:3:1:1:	C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[5]-4:N-3:O-1:O-1:	N(C[3]C[3]2H)(SC[5]OO)(H)	C[3](C[3]C[3]HH)2(NHS)(H)	S(C[5]C[5]2Fe)(NC[3]H)(O)2	N(C[3]C[3]2H)(SC[5]OO)(H)	C[3](C[3]C[3]HH)2(NHS)(H)	S(C[5]C[5]2Fe)(NC[3]H)(O)2	117.6580	0.000	1	117.6580	0.000	1	117.6580	0.000	1	117.6580	0.000	1	117.1161	3.855	8	117.1161	3.855	8
956	486	952	0:SP3_SP3_SP3	N	C[3]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3]-4:C-4:S-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	S(C[6a]C[6a]2)(NC[3]C)(O)2	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	S(C[6a]C[6a]2)(NC[3]C)(O)2	116.9020	0.000	1	116.9020	0.000	1	116.2010	0.433	3	115.9024	1.009	5	117.1161	3.855	8	117.1161	3.855	8
956	486	952	0:SP3_SP3_SP3	N	C[3]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3]-4:C-4:S-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C[3](C[3]C[3]HH)2(NCS)(H)	S(C[6a]C[6a]2)(NC[3]C)(O)2	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C[3](C[3]C[3]HH)2(NCS)(H)	S(C[6a]C[6a]2)(NC[3]C)(O)2	115.8505	0.360	2	115.8505	0.130	2	116.2010	0.433	3	115.9024	1.009	5	117.1161	3.855	8	117.1161	3.855	8
956	486	952	0:SP3_SP3_SP3	N	C[3]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3]-4:S-4:C-4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	S(C[6a]C[6a]2)(NC[3]C)(O)2	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	S(C[6a]C[6a]2)(NC[3]C)(O)2	115.4545	1.582	2	115.4545	2.502	2	115.4545	2.502	2	115.9024	1.009	5	117.1161	3.855	8	117.1161	3.855	8
956	486	952	0:SP3_SP3_SP3	N	C[3]	S	4:4:4:	4:4:4:3:	3:3:1:1:	C[3]-4:S-4:C-4:	C[5]-4:C[3]-4:C[3]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(NCS)	S(C[6a]C[6a]2)(NC[3]C)(O)2	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(NCS){4|C<3>}	S(C[6a]C[6a]2)(NC[3]C)(O)2	119.9690	0.000	1	119.9690	0.000	1	119.9690	0.000	1	119.9690	0.000	1	117.1161	3.855	8	117.1161	3.855	8
956	490	490	0:SP2_SP3_SP3	N	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	N-2:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NC[6])(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NC[6])(CH3)2	C(NCN)(H)3	C(NCN)(H)3	109.2290	0.000	1	109.2290	0.000	1	113.9355	10.214	4	113.9355	10.214	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	N-2:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NNb[5])(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NNb[5])(CH3)2	C(NCN)(H)3	C(NCN)(H)3	115.5043	0.744	3	115.5043	0.554	3	113.9355	10.214	4	113.9355	10.214	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	2:4:4:	4:3:1:1:	4:3:1:1:	C-2:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[4a])(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[4a])(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.0750	0.000	1	117.0750	0.000	1	117.0750	0.000	1	117.0750	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	2:4:4:	4:4:3:1:	4:4:3:1:	P-2:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PN[6])(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PN[6])(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	112.1410	0.000	1	112.1410	0.000	1	112.1410	0.000	1	112.1410	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BB[4]N)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BB[4]N)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	110.8835	0.330	2	110.8835	0.109	2	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BBrB)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BBrB)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	111.3625	0.155	2	111.3625	0.024	2	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[3a]N)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[3a]N)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	111.3462	0.460	12	111.3462	0.212	12	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[5]2)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[5]2)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	110.1660	0.000	1	110.1660	0.000	1	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[5]B)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[5]B)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	111.5552	0.626	5	111.5552	0.392	5	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[5]C)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[5]C)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	111.3995	0.279	12	111.3995	0.078	12	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[5]N)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[5]N)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	111.3238	0.585	4	111.3238	0.342	4	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[5]Pt)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[5]Pt)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	111.0220	0.000	1	111.0220	0.000	1	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[6]C)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[6]C)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	111.1865	0.582	2	111.1865	0.339	2	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[6]N)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[6]N)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	110.6835	0.018	2	110.6835	0.000	2	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[6]Pt)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[6]Pt)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	111.1390	0.238	4	111.1390	0.057	4	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[6a]B)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[6a]B)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	110.5540	0.298	2	110.5540	0.089	2	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BC[6a]N)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BC[6a]N)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	111.4271	0.457	11	111.4271	0.208	11	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BOsH)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BOsH)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	114.6460	0.000	1	114.6460	0.000	1	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BPtB)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BPtB)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	109.5027	1.754	3	109.5027	3.076	3	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BPtC)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BPtC)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	110.7990	0.000	1	110.7990	0.000	1	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(BRuH)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	N(BRuH)(CH3)2	C(NBC)(H)3	C(NBC)(H)3	113.5230	0.000	1	113.5230	0.000	1	111.2769	0.695	66	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[5]B[5]N[5])(CH3)2	C(NB[5]C)(H)3	C(NB[5]C)(H)3	N(B[5]B[5]N[5])(CH3)2	C(NB[5]C)(H)3	C(NB[5]C)(H)3	110.9178	0.670	5	110.9178	0.450	5	111.4016	0.984	7	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[5]C[5]N[5])(CH3)2	C(NB[5]C)(H)3	C(NB[5]C)(H)3	N(B[5]C[5]N[5])(CH3)2	C(NB[5]C)(H)3	C(NB[5]C)(H)3	112.6110	0.102	2	112.6110	0.010	2	111.4016	0.984	7	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B[6,6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[6,6]B[6,6]C[3x6])(CH3)2	C(NB[6,6]C)(H)3	C(NB[6,6]C)(H)3	N(B[6,6]B[6,6]C[3x6])(CH3)2	C(NB[6,6]C)(H)3	C(NB[6,6]C)(H)3	110.8825	0.580	4	110.8825	0.336	4	110.8825	0.336	4	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[6]B[6]N[6])(CH3)2	C(NB[6]C)(H)3	C(NB[6]C)(H)3	N(B[6]B[6]N[6])(CH3)2	C(NB[6]C)(H)3	C(NB[6]C)(H)3	110.7120	0.598	2	110.7120	0.358	2	111.3715	0.672	6	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[6]C[5a,6]B[6])(CH3)2	C(NB[6]C)(H)3	C(NB[6]C)(H)3	N(B[6]C[5a,6]B[6])(CH3)2	C(NB[6]C)(H)3	C(NB[6]C)(H)3	111.2050	0.796	2	111.2050	0.634	2	111.3715	0.672	6	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[6]N[6,6]B[6])(CH3)2	C(NB[6]C)(H)3	C(NB[6]C)(H)3	N(B[6]N[6,6]B[6])(CH3)2	C(NB[6]C)(H)3	C(NB[6]C)(H)3	112.0000	0.000	1	112.0000	0.000	1	111.3715	0.672	6	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[6]N[6,6a]B[6])(CH3)2	C(NB[6]C)(H)3	C(NB[6]C)(H)3	N(B[6]N[6,6a]B[6])(CH3)2	C(NB[6]C)(H)3	C(NB[6]C)(H)3	112.3950	0.000	1	112.3950	0.000	1	111.3715	0.672	6	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[6a]C[6a]N[6a])(CH3)2	C(NB[6a]C)(H)3	C(NB[6a]C)(H)3	N(B[6a]C[6a]N[6a])(CH3)2	C(NB[6a]C)(H)3	C(NB[6a]C)(H)3	110.4530	0.617	2	110.4530	0.380	2	112.1821	0.827	12	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	B[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	C(NB[6a]C)(H)3	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	C(NB[6a]C)(H)3	112.5279	0.414	10	112.5279	0.171	10	112.1821	0.827	12	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[3]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[3]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.5920	0.000	1	115.5920	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5,6]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5,6]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	117.4230	0.000	1	117.4230	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5,6]S)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5,6]S)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.9853	1.351	3	113.9853	1.826	3	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.9305	1.454	8	113.9305	2.114	8	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.0796	0.784	14	115.0796	0.614	14	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.2897	0.576	4	116.2897	0.332	4	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]S)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5]S)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.6677	0.584	6	113.6677	0.341	6	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5a]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.1593	0.585	6	115.1593	0.342	6	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5a]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.0962	0.653	8	116.0962	0.426	8	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]W)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5a]W)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	111.5555	0.185	2	111.5555	0.034	2	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.7962	0.862	6	114.7962	0.744	6	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]N)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6]N)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.6905	0.948	2	114.6905	0.899	2	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.6800	1.341	5	115.6800	1.798	5	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]C)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]C)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.3458	0.360	6	114.3458	0.130	6	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]Cr)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]Cr)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	111.1267	0.952	3	111.1267	0.906	3	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.3330	0.000	1	114.3330	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]N)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]N)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.9937	0.975	6	114.9937	0.951	6	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.0048	0.885	42	116.0048	0.783	42	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]P)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]P)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.5250	0.000	1	110.5250	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]S)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]S)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.1056	0.251	5	114.1056	0.063	5	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CClH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CClH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.1910	0.000	1	114.1910	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCrC)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CCrC)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	112.3820	0.000	1	112.3820	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCrS)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CCrS)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.6545	0.462	2	115.6545	0.213	2	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CFeC)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CFeC)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.9070	0.054	2	113.9070	0.003	2	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CFeH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CFeH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.3845	0.514	2	113.3845	0.264	2	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CFeN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CFeN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.2640	0.000	1	114.2640	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CMoO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CMoO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.2130	0.000	1	113.2130	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CMoS)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CMoS)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.4460	0.195	2	115.4460	0.038	2	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5]N)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CN[5]N)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.9870	0.298	2	114.9870	0.089	2	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5]N[6])(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CN[5]N[6])(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.6650	0.000	1	114.6650	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5]S)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CN[5]S)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.0270	0.000	1	116.0270	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5a]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CN[5a]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.0423	0.874	3	116.0423	0.765	3	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[6,6]N)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CN[6,6]N)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.9570	1.039	6	113.9570	1.079	6	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[6]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CN[6]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.0510	0.987	3	115.0510	0.973	3	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CPdH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CPdH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.5320	0.000	1	115.5320	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CPdS)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CPdS)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.1890	0.000	1	113.1890	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSeN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CSeN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.3622	1.017	5	115.3622	1.034	5	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSeO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CSeO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.5700	0.000	1	116.5700	0.000	1	115.0103	1.958	166	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[3]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[3]C[3]2)(CH3)2	C(NC[3]C)(H)3	C(NC[3]C)(H)3	N(C[3]C[3]2)(CH3)2	C(NC[3]C)(H)3	C(NC[3]C)(H)3	118.6267	1.393	12	118.6267	1.941	12	118.3312	2.914	13	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[3]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[3]Nb[3]N[3])(CH3)2	C(NC[3]C)(H)3	C(NC[3]C)(H)3	N(C[3]Nb[3]N[3])(CH3)2	C(NC[3]C)(H)3	C(NC[3]C)(H)3	114.7860	0.000	1	114.7860	0.000	1	118.3312	2.914	13	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4]C[4,5]C[4])(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	N(C[4]C[4,5]C[4])(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	113.8240	0.000	1	113.8240	0.000	1	115.4842	2.790	14	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4]C[4]2)(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	N(C[4]C[4]2)(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	116.8960	0.000	1	116.8960	0.000	1	115.4842	2.790	14	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4]Ge[4,5]C[4])(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	N(C[4]Ge[4,5]C[4])(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	110.9840	0.000	1	110.9840	0.000	1	115.4842	2.790	14	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4]N[4]2)(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	N(C[4]N[4]2)(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	115.7860	0.905	10	115.7860	0.819	10	115.4842	2.790	14	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4]S[4]2)(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	N(C[4]S[4]2)(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	117.2150	0.000	1	117.2150	0.000	1	115.4842	2.790	14	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[4a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4a]C[4a]2)(CH3)2	C(NC[4a]C)(H)3	C(NC[4a]C)(H)3	N(C[4a]C[4a]2)(CH3)2	C(NC[4a]C)(H)3	C(NC[4a]C)(H)3	116.9745	0.552	6	116.9745	0.305	6	116.9745	0.305	6	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[4,5]C[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[4,5]C[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	117.3920	0.000	1	117.3920	0.000	1	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,5]C[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5,5]C[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	116.9075	1.450	6	116.9075	2.102	6	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	113.0783	2.091	9	113.0783	4.373	9	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]N[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]N[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	114.2804	1.114	8	114.2804	1.241	8	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]O[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]O[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	117.0924	1.054	5	117.0924	1.112	5	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]N[5,5a]N[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]N[5,5a]N[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	116.4560	0.000	1	116.4560	0.000	1	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]N[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]N[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	115.0712	1.694	6	115.0712	2.870	6	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]N[5]O[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]N[5]O[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	116.6480	0.823	9	116.6480	0.677	9	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]N[5]P[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]N[5]P[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	116.7027	0.977	9	116.7027	0.954	9	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]N[5]S[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]N[5]S[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	117.0670	1.136	14	117.0670	1.290	14	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]S[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]S[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	116.8320	0.000	1	116.8320	0.000	1	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]Se[5]N[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]Se[5]N[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	115.5980	0.000	1	115.5980	0.000	1	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]Si[5]C[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]Si[5]C[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	115.4130	0.273	3	115.4130	0.074	3	115.9026	3.431	73	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]C[5a]2)(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	N(C[5a]C[5a]2)(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	113.8840	0.000	1	113.8840	0.000	1	117.5607	3.129	30	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]C[5a]N[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	N(C[5a]C[5a]N[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	115.6935	3.705	2	115.6935	13.724	2	117.5607	3.129	30	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]C[5a]S[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	N(C[5a]C[5a]S[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	117.8750	1.363	7	117.8750	1.859	7	117.5607	3.129	30	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]N[5a,6]C[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	N(C[5a]N[5a,6]C[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	113.5260	0.000	1	113.5260	0.000	1	117.5607	3.129	30	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]N[5a]2)(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	N(C[5a]N[5a]2)(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	117.4451	1.439	7	117.4451	2.071	7	117.5607	3.129	30	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]N[5a]O[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	N(C[5a]N[5a]O[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	117.9244	0.444	5	117.9244	0.197	5	117.5607	3.129	30	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]N[5a]S[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	N(C[5a]N[5a]S[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	118.7371	0.890	7	118.7371	0.792	7	117.5607	3.129	30	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6,6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6,6]C[3x6]C[6,6])(CH3)2	C(NC[6,6]C)(H)3	C(NC[6,6]C)(H)3	N(C[6,6]C[3x6]C[6,6])(CH3)2	C(NC[6,6]C)(H)3	C(NC[6,6]C)(H)3	114.4580	0.000	1	114.4580	0.000	1	114.4580	0.000	1	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[5,6]C[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[5,6]C[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	119.7460	0.000	1	119.7460	0.000	1	117.1307	2.496	492	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[5a,6]N[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[5a,6]N[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	115.1930	0.000	1	115.1930	0.000	1	117.1307	2.496	492	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6,6]C[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6,6]C[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	116.2690	0.000	1	116.2690	0.000	1	117.1307	2.496	492	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6,6a]C[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6,6a]C[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	114.9280	0.000	1	114.9280	0.000	1	117.1307	2.496	492	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]2)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	117.2933	1.508	436	117.2933	2.273	436	117.1307	2.496	492	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]N[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]N[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	115.2705	2.230	15	115.2705	4.974	15	117.1307	2.496	492	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]O[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]O[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	115.5410	0.000	1	115.5410	0.000	1	117.1307	2.496	492	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]N[4,6]N[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]N[4,6]N[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	116.3690	0.000	1	116.3690	0.000	1	117.1307	2.496	492	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]N[6,6]N[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]N[6,6]N[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	115.3220	0.000	1	115.3220	0.000	1	117.1307	2.496	492	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]N[6]2)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]N[6]2)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	116.0594	1.131	34	116.0594	1.279	34	117.1307	2.496	492	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[5a,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[5a,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	115.2880	0.000	1	115.2880	0.000	1	116.7812	6.186	1466	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[5a,6a]N[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[5a,6a]N[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	116.0336	0.970	7	116.0336	0.941	7	116.7812	6.186	1466	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[6,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	112.7900	2.041	2	112.7900	4.164	2	116.7812	6.186	1466	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[6a,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	112.0099	2.276	107	112.0099	5.181	107	116.7812	6.186	1466	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	117.1884	2.090	1302	117.1884	4.369	1302	116.7812	6.186	1466	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]N[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[6a]N[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	115.9552	2.312	18	115.9552	5.344	18	116.7812	6.186	1466	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]N[5a,6a]N[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]N[5a,6a]N[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	115.0040	0.000	1	115.0040	0.000	1	116.7812	6.186	1466	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]N[6a]2)(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]N[6a]2)(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	117.2007	0.851	28	117.2007	0.724	28	116.7812	6.186	1466	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	Ge[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Ge[6]N[6]2)(CH3)2	C(NGe[6]C)(H)3	C(NGe[6]C)(H)3	N(Ge[6]N[6]2)(CH3)2	C(NGe[6]C)(H)3	C(NGe[6]C)(H)3	112.8300	0.000	1	112.8300	0.000	1	112.8300	0.000	1	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[6]2)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PC[6]2)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.5950	0.000	1	113.5950	0.000	1	112.8780	0.282	4	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]N)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PC[6a]N)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.6390	0.283	3	112.6390	0.080	3	112.8780	0.282	4	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]C[5,6a]P[5])(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]C[5,6a]P[5])(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	113.0650	0.000	1	113.0650	0.000	1	113.5365	0.357	4	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]N[5,6]2)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]N[5,6]2)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	114.0530	0.001	2	114.0530	0.000	2	113.5365	0.357	4	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]N[5]2)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]N[5]2)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	112.9750	0.000	1	112.9750	0.000	1	113.5365	0.357	4	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	Si[4]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Si[4]N[4]2)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	N(Si[4]N[4]2)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	112.8303	0.263	3	112.8303	0.069	3	112.8303	0.069	3	116.4778	6.136	2368	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:2:1:1:	3:2:1:1:	C[5a]-3:C-4:C-4:	N-3:O-2:H-1:H-1:	N-3:O-2:H-1:H-1:	N(C[5a]C[5a]N[5a])(CHHO)2	C(NC[5a]C)(OO)(H)2	C(NC[5a]C)(OO)(H)2	N(C[5a]C[5a]N[5a])(CHHO)2	C(NC[5a]C)(OO)(H)2	C(NC[5a]C)(OO)(H)2	117.8400	0.000	1	117.8400	0.000	1	117.8400	0.000	1	116.3880	2.881	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:2:1:1:	3:2:1:1:	C[6a]-3:C-4:C-4:	N-3:C-2:H-1:H-1:	N-3:C-2:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CC)(H)2	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CC)(H)2	C(NC[6a]C)(CC)(H)2	114.7670	2.137	3	114.7670	4.566	3	114.7670	4.566	3	116.3880	2.881	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:2:1:1:	3:2:1:1:	C[6a]-3:C-4:C-4:	N-3:O-2:H-1:H-1:	N-3:O-2:H-1:H-1:	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	C(NC[6a]C)(OO)(H)2	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	C(NC[6a]C)(OO)(H)2	116.8753	1.157	7	116.8753	1.338	7	116.8753	1.338	7	116.3880	2.881	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]O)(CCHH)(CH3)	C(CCC)(NCC)(H)2	C(NCC)(H)3	N(CC[5a]O)(CCHH)(CH3)	C(CCC)(NCC)(H)2	C(NCC)(H)3	120.2105	0.142	2	120.2105	0.020	2	118.9222	1.951	5	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]O)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(NCC)(H)3	N(CC[5a]O)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(NCC)(H)3	118.4460	0.000	1	118.4460	0.000	1	118.9222	1.951	5	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]O)(CCHH)(CH3)	C(CCP)(NCC)(H)2	C(NCC)(H)3	N(CC[5a]O)(CCHH)(CH3)	C(CCP)(NCC)(H)2	C(NCC)(H)3	118.8800	0.000	1	118.8800	0.000	1	118.9222	1.951	5	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]O)(CCHH)(CH3)	C(CNO)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]O)(CCHH)(CH3)	C(CNO)(NCC)(H)2	C(NCC)(H)3	116.8640	0.000	1	116.8640	0.000	1	118.9222	1.951	5	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]O)(CHHN)(CH3)	C(NCC)(NCH)(H)2	C(NCC)(H)3	N(CC[6]O)(CHHN)(CH3)	C(NCC)(NCH)(H)2	C(NCC)(H)3	119.5475	0.607	2	119.5475	0.369	2	119.5475	0.369	2	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4]S[4]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[4]C)(H)2	C(NC[4]C)(H)3	N(C[4]S[4]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[4]C)(H)2	C(NC[4]C)(H)3	115.6947	0.496	3	115.6947	0.246	3	115.6947	0.246	3	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]S[5])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(NC[5]C)(H)3	N(C[5]C[5]S[5])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(NC[5]C)(H)3	116.2290	0.235	2	116.2290	0.055	2	116.4626	0.943	5	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]N[5]S[5])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(NC[5]C)(H)3	N(C[5]N[5]S[5])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(NC[5]C)(H)3	116.6183	1.330	3	116.6183	1.768	3	116.4626	0.943	5	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(H)3	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(H)3	116.2065	0.375	2	116.2065	0.141	2	116.2065	0.141	2	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(H)3	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(H)3	114.6880	0.000	1	114.6880	0.000	1	115.1903	0.229	3	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]N[6])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(H)3	N(C[6]C[6]N[6])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(H)3	115.4415	0.284	2	115.4415	0.080	2	115.1903	0.229	3	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]O)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]O)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	115.5420	0.000	1	115.5420	0.000	1	115.5420	0.000	1	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	117.8513	0.244	3	117.8513	0.059	3	116.6500	5.812	4	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	C(C[5a]N[5a,6a]C[5a])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	C(C[5a]N[5a,6a]C[5a])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	113.0460	0.000	1	113.0460	0.000	1	116.6500	5.812	4	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[6]HH)(CH3)	C(C[6]C[3,6]C[6])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[6]HH)(CH3)	C(C[6]C[3,6]C[6])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	112.6060	0.000	1	112.6060	0.000	1	114.6105	8.036	2	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[6]HH)(CH3)	C(C[6]C[6]N[6])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[6]HH)(CH3)	C(C[6]C[6]N[6])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	116.6150	0.000	1	116.6150	0.000	1	114.6105	8.036	2	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	115.4210	3.199	2	115.4210	10.233	2	115.8656	3.867	9	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	117.2703	0.634	3	117.2703	0.402	3	115.8656	3.867	9	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	114.3413	1.590	3	114.3413	2.528	3	115.8656	3.867	9	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]N[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]N[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	117.1130	0.000	1	117.1130	0.000	1	115.8656	3.867	9	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(H)3	109.7960	0.000	1	109.7960	0.000	1	114.4963	16.695	3	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(H)3	117.2000	0.000	1	117.2000	0.000	1	114.4963	16.695	3	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(H)3	116.4930	0.000	1	116.4930	0.000	1	114.4963	16.695	3	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]N[6a])(CHHN)(CH3)	C(NC[6a]C)2(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]N[6a])(CHHN)(CH3)	C(NC[6a]C)2(H)2	C(NC[6a]C)(H)3	116.5910	0.745	2	116.5910	0.555	2	116.5910	0.555	2	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N[5]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CN[5]HH)(CH3)	C(N[5]C[5]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CN[5]HH)(CH3)	C(N[5]C[5]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	117.9250	0.000	1	117.9250	0.000	1	117.9250	0.000	1	116.4247	4.493	42	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:2:1:1:	C[6a]-3:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(C[6a]C[6a]2)(CC[5a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(NC[6a]C)(H)2	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CC[5a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(NC[6a]C)(H)2	C(NC[6a]C)(CC)(H)2	118.5720	0.000	2	118.5720	0.000	2	118.5720	0.000	2	118.5720	0.000	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]O)(CCHH)2	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CC[6a]O)(CCHH)2	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	116.1833	0.104	3	116.1833	0.011	3	116.1833	0.011	3	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6,6]Se)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6,6]Se)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	112.2030	0.000	1	112.2030	0.000	1	112.2030	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C-3:C-4:C-4:	S-3:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CC[6a]O)(CHHS)2	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CC[6a]O)(CHHS)2	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	115.1755	0.189	2	115.1755	0.036	2	115.1755	0.036	2	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C-3:C-4:C-4:	Se-3:N-3:H-1:H-1:	Se-3:N-3:H-1:H-1:	N(CC[6a]O)(CSeHH)2	C(SeFe2)(NCC)(H)2	C(SeFe2)(NCC)(H)2	N(CC[6a]O)(CSeHH)2	C(SeFe2)(NCC)(H)2	C(SeFe2)(NCC)(H)2	115.6910	0.000	1	115.6910	0.000	1	115.6910	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[4]-3:C-4:C-4:	N[6]-3:N-3:H-1:H-1:	N[6]-3:N-3:H-1:H-1:	N(C[4]C[4]2)(CN[6]HH)2	C(N[6]C[6]2)(NC[4]C)(H)2	C(N[6]C[6]2)(NC[4]C)(H)2	N(C[4]C[4]2)(CN[6]HH)2	C(N[6]C[6]2)(NC[4]C)(H)2	C(N[6]C[6]2)(NC[4]C)(H)2	116.8015	0.221	2	116.8015	0.049	2	116.8015	0.049	2	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[4a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[4a]C[4a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[4a]C)(H)2	C(C[6a]C[6a]2)(NC[4a]C)(H)2	N(C[4a]C[4a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[4a]C)(H)2	C(C[6a]C[6a]2)(NC[4a]C)(H)2	119.2090	0.000	1	119.2090	0.000	1	118.3642	1.382	4	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[4a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[4a]C[4a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[4a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[4a]C)(H)2	N(C[4a]C[4a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[4a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[4a]C)(H)2	118.0827	1.264	3	118.0827	1.598	3	118.3642	1.382	4	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	113.8940	0.000	1	113.8940	0.000	1	113.8940	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[5]C[5]2)(CCHH)2	C(NC[5]C)(CCH)(H)2	C(NC[5]C)(CCH)(H)2	N(C[5]C[5]2)(CCHH)2	C(NC[5]C)(CCH)(H)2	C(NC[5]C)(CCH)(H)2	114.6785	0.049	2	114.6785	0.002	2	114.6785	0.002	2	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(C[5a]N[5a]S[5a])(CC[5a]HH)2	C(C[5a]C[5a]N[5a])(NC[5a]C)(H)2	C(C[5a]C[5a]N[5a])(NC[5a]C)(H)2	N(C[5a]N[5a]S[5a])(CC[5a]HH)2	C(C[5a]C[5a]N[5a])(NC[5a]C)(H)2	C(C[5a]C[5a]N[5a])(NC[5a]C)(H)2	117.7210	0.000	1	117.7210	0.000	1	117.7210	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5a]N[5a]S[5a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	N(C[5a]N[5a]S[5a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	118.4190	0.000	1	118.4190	0.000	1	118.4190	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(COO)(H)2	C(NC[5a]C)(COO)(H)2	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(COO)(H)2	C(NC[5a]C)(COO)(H)2	118.0280	0.000	1	118.0280	0.000	1	118.0280	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(C[6]C[6]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	C(C[6]C[6]N[6])(NC[6]C)(H)2	N(C[6]C[6]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	C(C[6]C[6]N[6])(NC[6]C)(H)2	117.3905	0.110	2	117.3905	0.012	2	117.3905	0.012	2	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6]N[6]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	N(C[6]N[6]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	116.2700	0.000	1	116.2700	0.000	1	116.2700	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(CC[5a]N)(NC[6a]C)(H)2	C(CC[5a]N)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(CC[5a]N)(NC[6a]C)(H)2	C(CC[5a]N)(NC[6a]C)(H)2	117.8820	0.000	1	117.8820	0.000	1	117.8820	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[5]HH)2	C(C[5]N[5]2)(NC[6a]C)(H)2	C(C[5]N[5]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[5]HH)2	C(C[5]N[5]2)(NC[6a]C)(H)2	C(C[5]N[5]2)(NC[6a]C)(H)2	114.4860	2.196	3	114.4860	4.823	3	114.4860	4.823	3	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[5a]HH)(CC[5]HH)	C(C[5a]N[5a]2)(NC[6a]C)(H)2	C(C[5]N[5]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[5a]HH)(CC[5]HH)	C(C[5a]N[5a]2)(NC[6a]C)(H)2	C(C[5]N[5]2)(NC[6a]C)(H)2	119.8790	0.000	1	119.8790	0.000	1	119.8790	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[5a]HH)2	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[5a]HH)2	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	115.7950	0.000	1	115.7950	0.000	1	115.7950	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	112.0890	0.000	1	112.0890	0.000	1	112.0890	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[5a]HH)(CHHN)	C(C[5a]C[5a]2)(NC[6a]C)(H)2	C(NC[6a]C)2(H)2	N(C[6a]C[6a]2)(CC[5a]HH)(CHHN)	C(C[5a]C[5a]2)(NC[6a]C)(H)2	C(NC[6a]C)2(H)2	116.3230	1.083	3	116.3230	1.172	3	116.3230	1.172	3	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(CC[6]HH)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CC[6]HH)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	117.9510	0.000	1	117.9510	0.000	1	117.9510	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[5]N[5]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[5]N[5]2)(NC[6a]C)(H)2	116.0825	1.493	2	116.0825	2.228	2	116.0825	2.228	2	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6]C[6]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6]C[6]2)(NC[6a]C)(H)2	115.9765	1.863	2	115.9765	3.472	2	118.5702	6.915	6	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	118.4580	1.645	2	118.4580	2.705	2	118.5702	6.915	6	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(C[6a]N[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	N(C[6a]N[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	121.2760	0.523	2	121.2760	0.274	2	118.5702	6.915	6	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	116.5700	0.000	1	116.5700	0.000	1	116.5014	5.061	54	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	110.8760	0.000	1	110.8760	0.000	1	116.5014	5.061	54	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	116.4500	1.803	23	116.4500	3.251	23	116.5014	5.061	54	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	117.4494	2.422	11	117.4494	5.867	11	116.5014	5.061	54	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	114.8882	2.253	10	114.8882	5.078	10	116.5014	5.061	54	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]N[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]N[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	118.1657	0.436	3	118.1657	0.190	3	116.5014	5.061	54	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]N[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	N(C[6a]N[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	117.9914	1.110	5	117.9914	1.231	5	116.5014	5.061	54	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CClC)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CClC)(H)2	117.2620	0.000	2	117.2620	0.000	2	117.2620	0.000	2	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(NNS)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(NNS)(H)2	114.1150	0.000	1	114.1150	0.000	1	114.1150	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCC)(H)2	C(NC[6a]C)(CCC)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCC)(H)2	C(NC[6a]C)(CCC)(H)2	118.1713	0.283	3	118.1713	0.080	3	117.0950	5.532	21	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(CCH)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCH)(H)2	C(NC[6a]C)(CCH)(H)2	116.8490	0.000	1	116.8490	0.000	1	117.0950	5.532	21	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(COO)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(COO)(H)2	116.0166	1.777	14	116.0166	3.157	14	117.0950	5.532	21	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(COO)(H)2	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(COO)(H)2	121.1337	0.588	3	121.1337	0.346	3	117.0950	5.532	21	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHN)2	C(NC[6a]C)(NCH)(H)2	C(NC[6a]C)(NCH)(H)2	N(C[6a]C[6a]2)(CHHN)2	C(NC[6a]C)(NCH)(H)2	C(NC[6a]C)(NCH)(H)2	118.7810	0.000	1	118.7810	0.000	1	118.7810	0.000	1	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:P-3:H-1:H-1:	N-3:P-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PCC)(H)2	C(NC[6a]C)(PCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PCC)(H)2	C(NC[6a]C)(PCC)(H)2	117.5750	0.000	1	117.5750	0.000	1	117.4530	1.465	5	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:P-3:H-1:H-1:	N-3:P-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PC[5]C)(H)2	C(NC[6a]C)(PC[5]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PC[5]C)(H)2	C(NC[6a]C)(PC[5]C)(H)2	118.1140	0.225	3	118.1140	0.051	3	117.4530	1.465	5	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:P-3:H-1:H-1:	N-3:P-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PC[6a]2)(H)2	C(NC[6a]C)(PC[6a]2)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PC[6a]2)(H)2	C(NC[6a]C)(PC[6a]2)(H)2	115.3480	0.000	1	115.3480	0.000	1	117.4530	1.465	5	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:S-3:H-1:H-1:	N-3:S-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHS)2	C(NC[6a]C)(SFe2)(H)2	C(NC[6a]C)(SFe2)(H)2	N(C[6a]C[6a]2)(CHHS)2	C(NC[6a]C)(SFe2)(H)2	C(NC[6a]C)(SFe2)(H)2	113.6147	0.824	15	113.6147	0.679	15	113.6147	0.679	15	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:Se-3:H-1:H-1:	N-3:Se-3:H-1:H-1:	N(C[6a]C[6a]2)(CSeHH)2	C(NC[6a]C)(SeFe2)(H)2	C(NC[6a]C)(SeFe2)(H)2	N(C[6a]C[6a]2)(CSeHH)2	C(NC[6a]C)(SeFe2)(H)2	C(NC[6a]C)(SeFe2)(H)2	113.9837	0.447	3	113.9837	0.200	3	113.9837	0.200	3	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N[5]-3:N-3:H-1:H-1:	N[5]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CN[5]HH)2	C(N[5]C[5]N[5])(NC[6a]C)(H)2	C(N[5]C[5]N[5])(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CN[5]HH)2	C(N[5]C[5]N[5])(NC[6a]C)(H)2	C(N[5]C[5]N[5])(NC[6a]C)(H)2	118.9110	3.064	3	118.9110	9.391	3	118.9110	9.391	3	116.3671	5.397	146	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:3:1:	C[5]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N(C[5]C[5]2)(CC[6a]2H)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)2(NC[5]C)(H)	N(C[5]C[5]2)(CC[6a]2H)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)2(NC[5]C)(H)	112.8434	0.979	5	112.8434	0.958	5	112.8434	0.958	5	112.8434	0.958	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[5a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[5a]N[5a]O[5a])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(CCHH)(H)2	N(C[5a]N[5a]O[5a])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(CCHH)(H)2	119.8130	0.000	1	119.8130	0.000	1	119.8130	0.000	1	115.4132	4.194	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]N[6])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CH3)(H)2	N(C[6]C[6]N[6])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CH3)(H)2	116.6765	0.774	2	116.6765	0.600	2	116.6765	0.600	2	115.4132	4.194	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCCN)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCCN)(H)2	115.0500	0.000	1	115.0500	0.000	1	115.0284	3.415	18	115.4132	4.194	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCHH)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCHH)(H)2	114.7713	2.501	4	114.7713	6.257	4	115.0284	3.415	18	115.4132	4.194	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CH3)(H)2	115.9500	0.000	1	115.9500	0.000	1	115.0284	3.415	18	115.4132	4.194	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHN)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHN)(H)2	113.7816	0.530	7	113.7816	0.281	7	115.0284	3.415	18	115.4132	4.194	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHO)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHO)(H)2	116.7940	2.098	3	116.7940	4.401	3	115.0284	3.415	18	115.4132	4.194	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CH3)(H)2	115.9910	0.000	1	115.9910	0.000	1	115.0284	3.415	18	115.4132	4.194	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHO)(H)2	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHO)(H)2	117.5830	0.000	1	117.5830	0.000	1	115.0284	3.415	18	115.4132	4.194	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:3:3:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:C-3:C-3:	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHN)(CCO)(COO)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHN)(CCO)(COO)	114.9800	0.000	1	114.9800	0.000	1	114.9800	0.000	1	114.9800	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(PC[6a]2O)(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(PC[6a]2O)(NC[6a]C)(H)2	116.5750	0.000	1	116.5750	0.000	1	116.5914	3.415	5	116.5914	3.415	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(PC[6a]2Pt)(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(PC[6a]2Pt)(NC[6a]C)(H)2	116.5955	2.134	4	116.5955	4.554	4	116.5914	3.415	5	116.5914	3.415	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:3:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	119.0070	0.000	1	119.0070	0.000	1	119.0070	0.000	1	119.0070	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:4:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]N[6a])(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	C(NC[6a]C)(H)3	N(C[6a]C[6a]N[6a])(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	C(NC[6a]C)(H)3	117.6140	0.583	2	117.6140	0.339	2	117.6140	0.339	2	117.6140	0.339	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:4:1:	3:3:4:1:	C[3]-3:C-4:C-4:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N(C[3]C[3]2)(CC[6a]CH)2	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	N(C[3]C[3]2)(CC[6a]CH)2	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	118.3590	1.225	4	118.3590	1.500	4	118.3590	1.500	4	118.3590	1.500	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:3:4:1:	3:4:4:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCCH)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	C(NC[6a]C)(CCHH)(CH3)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(CCCH)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	C(NC[6a]C)(CCHH)(CH3)(H)	116.3990	0.000	1	116.3990	0.000	1	116.3990	0.000	1	116.3990	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[3]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[3]C[3]2)(CCHH)(CH3)	C(NC[3]C)(CH3)(H)2	C(NC[3]C)(H)3	N(C[3]C[3]2)(CCHH)(CH3)	C(NC[3]C)(CH3)(H)2	C(NC[3]C)(H)3	117.6760	0.172	3	117.6760	0.029	3	117.6760	0.029	3	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4]S[4]2)(CCHH)(CH3)	C(NC[4]C)(CCHH)(H)2	C(NC[4]C)(H)3	N(C[4]S[4]2)(CCHH)(CH3)	C(NC[4]C)(CCHH)(H)2	C(NC[4]C)(H)3	115.7493	0.855	3	115.7493	0.731	3	115.7493	0.731	3	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[4a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4a]C[4a]2)(CCHH)(CH3)	C(NC[4a]C)(CHHN)(H)2	C(NC[4a]C)(H)3	N(C[4a]C[4a]2)(CCHH)(CH3)	C(NC[4a]C)(CHHN)(H)2	C(NC[4a]C)(H)3	117.9250	0.000	1	117.9250	0.000	1	117.9250	0.000	1	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]C[5a]S[5a])(CCHH)(CH3)	C(NC[5a]C)(CHHO)(H)2	C(NC[5a]C)(H)3	N(C[5a]C[5a]S[5a])(CCHH)(CH3)	C(NC[5a]C)(CHHO)(H)2	C(NC[5a]C)(H)3	117.9305	0.317	2	117.9305	0.101	2	117.9305	0.101	2	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2)(CCHH)(CH3)	C(NC[6]C)(CHHN)(H)2	C(NC[6]C)(H)3	N(C[6]C[6]2)(CCHH)(CH3)	C(NC[6]C)(CHHN)(H)2	C(NC[6]C)(H)3	114.6040	0.000	1	114.6040	0.000	1	114.6040	0.000	1	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(H)3	115.4750	0.000	1	115.4750	0.000	1	116.0772	3.787	32	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCCH)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCCH)(H)2	C(NC[6a]C)(H)3	119.0270	0.000	1	119.0270	0.000	1	116.0772	3.787	32	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(H)3	114.9265	1.989	14	114.9265	3.956	14	116.0772	3.787	32	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHO)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHO)(H)2	C(NC[6a]C)(H)3	116.6345	0.385	2	116.6345	0.149	2	116.0772	3.787	32	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(H)3	117.4790	0.000	1	117.4790	0.000	1	116.0772	3.787	32	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(H)3	116.8939	0.871	7	116.8939	0.759	7	116.0772	3.787	32	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]N[6a])(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]N[6a])(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(H)3	113.3580	0.000	1	113.3580	0.000	1	116.0772	3.787	32	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]N[6a])(CCHH)(CH3)	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]N[6a])(CCHH)(CH3)	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(H)3	118.4543	0.521	3	118.4543	0.272	3	116.0772	3.787	32	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]N[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(H)3	N(C[6a]N[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(H)3	115.9650	0.000	1	115.9650	0.000	1	116.0772	3.787	32	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]N[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(H)3	N(C[6a]N[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(H)3	117.3060	0.000	1	117.3060	0.000	1	116.0772	3.787	32	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:Ge-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CGeHH)(CH3)	C(NC[6a]C)(GeCCI)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CGeHH)(CH3)	C(NC[6a]C)(GeCCI)(H)2	C(NC[6a]C)(H)3	116.7600	0.000	1	116.7600	0.000	1	116.7600	0.000	1	116.2767	3.291	43	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:2:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-2:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCoCC)(H)2	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCoCC)(H)2	C(NC[6a]C)(CC)(H)2	117.7180	0.000	1	117.7180	0.000	1	117.7180	0.000	1	117.7180	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CHH)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CHH)(H)2	114.4710	0.000	1	114.4710	0.000	1	116.3705	7.216	2	116.3705	7.216	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CHH)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CHH)(H)2	118.2700	0.000	1	118.2700	0.000	1	116.3705	7.216	2	116.3705	7.216	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	B[5]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(B[5]C[5,6a]C[5,5])(CCHH)2	C(NB[5]C)(CH3)(H)2	C(NB[5]C)(CH3)(H)2	N(B[5]C[5,6a]C[5,5])(CCHH)2	C(NB[5]C)(CH3)(H)2	C(NB[5]C)(CH3)(H)2	112.4100	0.000	1	112.4100	0.000	1	112.4100	0.000	1	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[3]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CCHH)(H)2	C(NC[3]C)(CCHH)(H)2	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CCHH)(H)2	C(NC[3]C)(CCHH)(H)2	118.3997	0.923	6	118.3997	0.852	6	118.5570	0.536	10	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[3]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CH3)(H)2	C(NC[3]C)(CH3)(H)2	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CH3)(H)2	C(NC[3]C)(CH3)(H)2	118.7930	0.253	4	118.7930	0.064	4	118.5570	0.536	10	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[4]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[4]C[4]2)(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	N(C[4]C[4]2)(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	117.4984	0.632	5	117.4984	0.399	5	117.7962	0.627	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[4]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[4]C[4]N[4])(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	N(C[4]C[4]N[4])(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	117.9552	0.163	15	117.9552	0.026	15	117.7962	0.627	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[4]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[4]N[4]2)(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	N(C[4]N[4]2)(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	118.1410	0.506	2	118.1410	0.256	2	117.7962	0.627	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[4]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[4]O[4]S[4])(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	N(C[4]O[4]S[4])(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	117.0097	0.451	3	117.0097	0.204	3	117.7962	0.627	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[4]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[4]S[4]2)(CCHH)2	C(NC[4]C)(CCHH)(H)2	C(NC[4]C)(CCHH)(H)2	N(C[4]S[4]2)(CCHH)2	C(NC[4]C)(CCHH)(H)2	C(NC[4]C)(CCHH)(H)2	116.6200	0.000	1	116.6200	0.000	1	117.7962	0.627	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[4]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[4]S[4]2)(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	N(C[4]S[4]2)(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	118.1862	1.667	5	118.1862	2.778	5	117.7962	0.627	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[5]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5,5]N[5])(CCHH)2	C(NC[5]C)(CH3)(H)2	C(NC[5]C)(CH3)(H)2	N(C[5]C[5,5]N[5])(CCHH)2	C(NC[5]C)(CH3)(H)2	C(NC[5]C)(CH3)(H)2	116.1738	0.374	5	116.1738	0.140	5	117.0471	1.769	10	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[5]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5]O[5])(CCHH)2	C(NC[5]C)(CH3)(H)2	C(NC[5]C)(CH3)(H)2	N(C[5]C[5]O[5])(CCHH)2	C(NC[5]C)(CH3)(H)2	C(NC[5]C)(CH3)(H)2	116.9055	1.347	2	116.9055	1.815	2	117.0471	1.769	10	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[5]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[5]N[5]2)(CCHH)2	C(NC[5]C)(CH3)(H)2	C(NC[5]C)(CH3)(H)2	N(C[5]N[5]2)(CCHH)2	C(NC[5]C)(CH3)(H)2	C(NC[5]C)(CH3)(H)2	118.2860	0.000	1	118.2860	0.000	1	117.0471	1.769	10	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[5]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[5]N[5]O[5])(CCHH)2	C(NC[5]C)(CH3)(H)2	C(NC[5]C)(CH3)(H)2	N(C[5]N[5]O[5])(CCHH)2	C(NC[5]C)(CH3)(H)2	C(NC[5]C)(CH3)(H)2	118.7525	1.531	2	118.7525	2.344	2	117.0471	1.769	10	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[5a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[5a]C[5a]O[5a])(CCHH)2	C(NC[5a]C)(CCHH)(H)2	C(NC[5a]C)(CCHH)(H)2	N(C[5a]C[5a]O[5a])(CCHH)2	C(NC[5a]C)(CCHH)(H)2	C(NC[5a]C)(CCHH)(H)2	117.3900	0.890	2	117.3900	0.791	2	117.8891	3.028	14	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[5a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[5a]C[5a]O[5a])(CCHH)2	C(NC[5a]C)(CH3)(H)2	C(NC[5a]C)(CH3)(H)2	N(C[5a]C[5a]O[5a])(CCHH)2	C(NC[5a]C)(CH3)(H)2	C(NC[5a]C)(CH3)(H)2	118.1503	0.814	3	118.1503	0.663	3	117.8891	3.028	14	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[5a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(CCHH)(H)2	C(NC[5a]C)(CCHH)(H)2	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(CCHH)(H)2	C(NC[5a]C)(CCHH)(H)2	117.5880	1.411	5	117.5880	1.991	5	117.8891	3.028	14	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[5a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(CH3)(H)2	C(NC[5a]C)(CH3)(H)2	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(CH3)(H)2	C(NC[5a]C)(CH3)(H)2	118.3190	3.021	4	118.3190	9.128	4	117.8891	3.028	14	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[5a,6]2)(CCHH)2	C(NC[6]C)(CHHP)(H)2	C(NC[6]C)(CHHP)(H)2	N(C[6]C[5a,6]2)(CCHH)2	C(NC[6]C)(CHHP)(H)2	C(NC[6]C)(CHHP)(H)2	112.1240	0.000	1	112.1240	0.000	1	116.8822	2.447	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6,6a]C[6])(CCHH)2	C(NC[6]C)(CH3)(H)2	C(NC[6]C)(CH3)(H)2	N(C[6]C[6,6a]C[6])(CCHH)2	C(NC[6]C)(CH3)(H)2	C(NC[6]C)(CH3)(H)2	117.1690	0.543	5	117.1690	0.295	5	116.8822	2.447	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]2)(CCHH)2	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)(CCHH)(H)2	N(C[6]C[6]2)(CCHH)2	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)(CCHH)(H)2	116.7090	0.000	1	116.7090	0.000	1	116.8822	2.447	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]2)(CCHH)2	C(NC[6]C)(CH3)(H)2	C(NC[6]C)(CH3)(H)2	N(C[6]C[6]2)(CCHH)2	C(NC[6]C)(CH3)(H)2	C(NC[6]C)(CH3)(H)2	116.4844	1.048	8	116.4844	1.098	8	116.8822	2.447	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]2)(CCHH)2	C(NC[6]C)(CHHO)(H)2	C(NC[6]C)(CHHO)(H)2	N(C[6]C[6]2)(CCHH)2	C(NC[6]C)(CHHO)(H)2	C(NC[6]C)(CHHO)(H)2	116.5487	1.670	3	116.5487	2.789	3	116.8822	2.447	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]N[6])(CCHH)2	C(NC[6]C)(CHHO)(H)2	C(NC[6]C)(CHHO)(H)2	N(C[6]C[6]N[6])(CCHH)2	C(NC[6]C)(CHHO)(H)2	C(NC[6]C)(CHHO)(H)2	114.7080	0.000	1	114.7080	0.000	1	116.8822	2.447	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]N[6]2)(CCHH)2	C(NC[6]C)(CH3)(H)2	C(NC[6]C)(CH3)(H)2	N(C[6]N[6]2)(CCHH)2	C(NC[6]C)(CH3)(H)2	C(NC[6]C)(CH3)(H)2	118.0083	0.957	9	118.0083	0.915	9	116.8822	2.447	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]N[6]O[6])(CCHH)2	C(NC[6]C)(CH3)(H)2	C(NC[6]C)(CH3)(H)2	N(C[6]N[6]O[6])(CCHH)2	C(NC[6]C)(CH3)(H)2	C(NC[6]C)(CH3)(H)2	118.1920	0.000	1	118.1920	0.000	1	116.8822	2.447	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]N[6]S[6])(CCHH)2	C(NC[6]C)(CH3)(H)2	C(NC[6]C)(CH3)(H)2	N(C[6]N[6]S[6])(CCHH)2	C(NC[6]C)(CH3)(H)2	C(NC[6]C)(CH3)(H)2	116.0870	2.799	2	116.0870	7.833	2	116.8822	2.447	31	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[4,6a]C[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[4,6a]C[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	116.0290	0.000	1	116.0290	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[5a,6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[5a,6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	112.9060	0.000	1	112.9060	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[5a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	N(C[6a]C[5a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	116.6673	0.277	3	116.6673	0.077	3	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[5a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CHHN)(H)2	N(C[6a]C[5a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CHHN)(H)2	116.8830	0.000	1	116.8830	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[5a,6a]N[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[5a,6a]N[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CH3)(H)2	115.3220	0.000	1	115.3220	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a,6a]2)(CCHH)2	C(NC[6a]C)(CCCH)(H)2	C(NC[6a]C)(CCCH)(H)2	N(C[6a]C[6a,6a]2)(CCHH)2	C(NC[6a]C)(CCCH)(H)2	C(NC[6a]C)(CCCH)(H)2	114.4540	0.000	1	114.4540	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a,6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	N(C[6a]C[6a,6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	117.5400	2.154	2	117.5400	4.639	2	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	N(C[6a]C[6a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	123.4630	0.000	1	123.4630	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	109.5630	0.000	1	109.5630	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(H)2	N(C[6a]C[6a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(H)2	117.9670	0.000	1	117.9670	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a,6a]N[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a,6a]N[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	114.6070	0.000	1	114.6070	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CBrHH)(H)2	C(NC[6a]C)(CBrHH)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CBrHH)(H)2	C(NC[6a]C)(CBrHH)(H)2	117.4840	1.708	2	117.4840	2.919	2	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCCH)(H)2	C(NC[6a]C)(CCCH)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCCH)(H)2	C(NC[6a]C)(CCCH)(H)2	117.4770	0.000	1	117.4770	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	116.7817	1.839	22	116.7817	3.381	22	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CH3)(H)2	115.6683	1.314	4	115.6683	1.726	4	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CClHH)(H)2	C(NC[6a]C)(CClHH)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CClHH)(H)2	C(NC[6a]C)(CClHH)(H)2	117.1529	1.452	8	117.1529	2.107	8	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CClHH)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CClHH)(H)2	C(NC[6a]C)(CH3)(H)2	116.4440	0.000	1	116.4440	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	116.5213	0.992	462	116.5213	0.984	462	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CH3)(H)2	117.7980	0.000	1	117.7980	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CHHN)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CHHN)(H)2	116.8924	1.459	8	116.8924	2.129	8	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CH3)(H)2	117.0217	1.073	3	117.0217	1.151	3	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(H)2	116.7637	1.536	20	116.7637	2.360	20	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHP)(H)2	C(NC[6a]C)(CHHP)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHP)(H)2	C(NC[6a]C)(CHHP)(H)2	113.4310	0.000	1	113.4310	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHS)(H)2	C(NC[6a]C)(CHHS)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHS)(H)2	C(NC[6a]C)(CHHS)(H)2	117.2310	0.385	5	117.2310	0.148	5	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	118.8180	0.000	1	118.8180	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	115.5023	1.044	6	115.5023	1.091	6	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(H)2	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(H)2	117.6430	0.000	1	117.6430	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	117.6254	0.865	17	117.6254	0.748	17	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	117.7169	1.413	39	117.7169	1.996	39	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(H)2	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(H)2	117.5823	0.318	3	117.5823	0.101	3	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CHHS)(H)2	C(NC[6a]C)(CHHS)(H)2	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CHHS)(H)2	C(NC[6a]C)(CHHS)(H)2	117.7465	0.804	2	117.7465	0.646	2	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]N[6a]O[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]N[6a]O[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	119.0170	0.000	1	119.0170	0.000	1	116.6612	1.529	622	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PCoCC)(H)2	C(NC[6a]C)(PCoCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PCoCC)(H)2	C(NC[6a]C)(PCoCC)(H)2	114.2297	0.837	10	114.2297	0.700	10	114.8913	7.943	23	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PFeCC)(H)2	C(NC[6a]C)(PFeCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PFeCC)(H)2	C(NC[6a]C)(PFeCC)(H)2	117.1054	5.579	5	117.1054	31.127	5	114.8913	7.943	23	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PMoCC)(H)2	C(NC[6a]C)(PMoCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PMoCC)(H)2	C(NC[6a]C)(PMoCC)(H)2	113.3630	0.000	1	113.3630	0.000	1	114.8913	7.943	23	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PNiCC)(H)2	C(NC[6a]C)(PNiCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PNiCC)(H)2	C(NC[6a]C)(PNiCC)(H)2	114.5776	1.643	5	114.5776	2.700	5	114.8913	7.943	23	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PPdCC)(H)2	C(NC[6a]C)(PPdCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PPdCC)(H)2	C(NC[6a]C)(PPdCC)(H)2	114.7090	0.000	1	114.7090	0.000	1	114.8913	7.943	23	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PRuCC)(H)2	C(NC[6a]C)(PRuCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PRuCC)(H)2	C(NC[6a]C)(PRuCC)(H)2	113.7150	0.000	1	113.7150	0.000	1	114.8913	7.943	23	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	P[5]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[5]N[5]2)(CCHH)2	C(NP[5]C)(CH3)(H)2	C(NP[5]C)(CH3)(H)2	N(P[5]N[5]2)(CCHH)2	C(NP[5]C)(CH3)(H)2	C(NP[5]C)(CH3)(H)2	116.2130	0.000	1	116.2130	0.000	1	116.2130	0.000	1	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	P[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[6]C[5,6]2)(CCHH)2	C(NP[6]C)(CH3)(H)2	C(NP[6]C)(CH3)(H)2	N(P[6]C[5,6]2)(CCHH)2	C(NP[6]C)(CH3)(H)2	C(NP[6]C)(CH3)(H)2	116.4010	0.134	2	116.4010	0.018	2	116.2333	0.093	3	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	P[6]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[6]S[6]2)(CCHH)2	C(NP[6]C)(CH3)(H)2	C(NP[6]C)(CH3)(H)2	N(P[6]S[6]2)(CCHH)2	C(NP[6]C)(CH3)(H)2	C(NP[6]C)(CH3)(H)2	115.8980	0.000	1	115.8980	0.000	1	116.2333	0.093	3	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	Si-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(SiSi2)(CCHH)2	C(NSiC)(CH3)(H)2	C(NSiC)(CH3)(H)2	N(SiSi2)(CCHH)2	C(NSiC)(CH3)(H)2	C(NSiC)(CH3)(H)2	115.8280	0.000	1	115.8280	0.000	1	115.8280	0.000	1	116.7074	1.966	747	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:4:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:C-4:H-1:	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CH3)2(H)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CH3)2(H)	115.4250	0.216	2	115.4250	0.047	2	115.4250	0.047	2	115.4250	0.047	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:4:4:	Si[5,5]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:C-4:C-4:	N(Si[5,5]C[5,5,6]P[5,5,6])(CCHH)(CC3)	C(NSi[5,5]C)(CHHN)(H)2	C(NSi[5,5]C)(CH3)3	N(Si[5,5]C[5,5,6]P[5,5,6])(CCHH)(CC3)	C(NSi[5,5]C)(CHHN)(H)2	C(NSi[5,5]C)(CH3)3	111.7520	0.000	1	111.7520	0.000	1	111.7520	0.000	1	113.1385	3.845	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:4:4:	Si[5]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:C-4:C-4:	N(Si[5]N[5]2)(CCHH)(CC3)	C(NSi[5]C)(CHHN)(H)2	C(NSi[5]C)(CH3)3	N(Si[5]N[5]2)(CCHH)(CC3)	C(NSi[5]C)(CHHN)(H)2	C(NSi[5]C)(CH3)3	114.5250	0.000	1	114.5250	0.000	1	114.5250	0.000	1	113.1385	3.845	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(H)3	116.4820	1.123	2	116.4820	1.261	2	113.6434	7.117	5	113.6434	7.117	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CHHN)2(H)	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CHHN)2(H)	C(NC[6a]C)(H)3	111.7510	0.417	3	111.7510	0.174	3	113.6434	7.117	5	113.6434	7.117	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CHHO)(CH3)(H)	C(NC[6a]C)(CCHN)(H)2	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CHHO)(CH3)(H)	C(NC[6a]C)(CCHN)(H)2	117.5080	0.000	1	117.5080	0.000	1	117.5080	0.000	1	117.5080	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[4,4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[4,4]Si[4x4]2)(CCCH)2	C(NB[4,4]C)(CH3)2(H)	C(NB[4,4]C)(CH3)2(H)	N(B[4,4]Si[4x4]2)(CCCH)2	C(NB[4,4]C)(CH3)2(H)	C(NB[4,4]C)(CH3)2(H)	116.1040	0.000	1	116.1040	0.000	1	116.1040	0.000	1	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[4]N[4,4]N[4])(CCCH)2	C(NB[4]C)(CH3)2(H)	C(NB[4]C)(CH3)2(H)	N(B[4]N[4,4]N[4])(CCCH)2	C(NB[4]C)(CH3)2(H)	C(NB[4]C)(CH3)2(H)	121.0960	0.000	1	121.0960	0.000	1	116.3870	10.052	4	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[4]N[4]2)(CCCH)2	C(NB[4]C)(CH3)2(H)	C(NB[4]C)(CH3)2(H)	N(B[4]N[4]2)(CCCH)2	C(NB[4]C)(CH3)2(H)	C(NB[4]C)(CH3)2(H)	114.8173	0.543	3	114.8173	0.295	3	116.3870	10.052	4	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[5]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[5]C[5,6a]P[5])(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	N(B[5]C[5,6a]P[5])(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	112.9800	0.000	1	112.9800	0.000	1	116.5348	11.155	9	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[5]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[5]C[5]2)(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	N(B[5]C[5]2)(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	113.7270	0.000	1	113.7270	0.000	1	116.5348	11.155	9	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[5]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[5]C[5]N[5])(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	N(B[5]C[5]N[5])(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	113.6420	0.000	1	113.6420	0.000	1	116.5348	11.155	9	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[5]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[5]C[5]O[5])(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	N(B[5]C[5]O[5])(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	115.3633	0.517	3	115.3633	0.267	3	116.5348	11.155	9	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[5]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[5]C[5x3,6x5,20x6]2)(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	N(B[5]C[5x3,6x5,20x6]2)(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	119.9430	0.000	1	119.9430	0.000	1	116.5348	11.155	9	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[5]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[5]N[5]2)(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	N(B[5]N[5]2)(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	121.2155	0.520	2	121.2155	0.270	2	116.5348	11.155	9	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[6]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[6]N[6]2)(CCCH)2	C(NB[6]C)(CH3)2(H)	C(NB[6]C)(CH3)2(H)	N(B[6]N[6]2)(CCCH)2	C(NB[6]C)(CH3)2(H)	C(NB[6]C)(CH3)2(H)	120.6490	0.516	3	120.6490	0.266	3	120.6490	0.266	3	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	B[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[6a]C[6a]2)(CCCH)2	C(NB[6a]C)(CH3)2(H)	C(NB[6a]C)(CH3)2(H)	N(B[6a]C[6a]2)(CCCH)2	C(NB[6a]C)(CH3)2(H)	C(NB[6a]C)(CH3)2(H)	114.8510	0.000	1	114.8510	0.000	1	114.8510	0.000	1	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C(NC[3]C)(CH3)2(H)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C(NC[3]C)(CH3)2(H)	119.3428	0.872	65	119.3428	0.760	65	119.3384	0.750	66	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[3]C[3]P[3])(CCCH)2	C(NC[3]C)(CH3)2(H)	C(NC[3]C)(CH3)2(H)	N(C[3]C[3]P[3])(CCCH)2	C(NC[3]C)(CH3)2(H)	C(NC[3]C)(CH3)2(H)	119.0510	0.000	1	119.0510	0.000	1	119.3384	0.750	66	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[4]N[4]2)(CCCH)2	C(NC[4]C)(CH3)2(H)	C(NC[4]C)(CH3)2(H)	N(C[4]N[4]2)(CCCH)2	C(NC[4]C)(CH3)2(H)	C(NC[4]C)(CH3)2(H)	121.8191	1.780	9	121.8191	3.169	9	120.8592	5.347	12	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[4]O[4]S[4])(CCCH)2	C(NC[4]C)(CH3)2(H)	C(NC[4]C)(CH3)2(H)	N(C[4]O[4]S[4])(CCCH)2	C(NC[4]C)(CH3)2(H)	C(NC[4]C)(CH3)2(H)	117.9797	0.383	3	117.9797	0.146	3	120.8592	5.347	12	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[5]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[5]C[5]P[5])(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	N(C[5]C[5]P[5])(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	116.3490	0.000	1	116.3490	0.000	1	118.3424	1.287	5	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[5]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[5]N[5]2)(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	N(C[5]N[5]2)(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	118.8800	0.000	1	118.8800	0.000	1	118.3424	1.287	5	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[5]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[5]O[5]2)(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	N(C[5]O[5]2)(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	118.8277	0.300	3	118.8277	0.090	3	118.3424	1.287	5	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[5a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[5a]C[5a]2)(CCCH)2	C(NC[5a]C)(CH3)2(H)	C(NC[5a]C)(CH3)2(H)	N(C[5a]C[5a]2)(CCCH)2	C(NC[5a]C)(CH3)2(H)	C(NC[5a]C)(CH3)2(H)	115.1660	0.000	1	115.1660	0.000	1	115.1660	0.000	1	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[6a]C[6a]2)(CCCH)2	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CH3)2(H)	N(C[6a]C[6a]2)(CCCH)2	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CH3)2(H)	116.6462	1.831	5	116.6462	3.354	5	117.3938	2.545	9	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[6a]N[6a]2)(CCCH)2	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CH3)2(H)	N(C[6a]N[6a]2)(CCCH)2	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CH3)2(H)	118.3282	0.467	4	118.3282	0.218	4	117.3938	2.545	9	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	P[4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	C(NP[4]C)(CH3)2(H)	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	C(NP[4]C)(CH3)2(H)	116.7963	0.677	3	116.7963	0.458	3	116.7963	0.458	3	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	Si[4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(Si[4]N[4]2)(CCCH)2	C(NSi[4]C)(CH3)2(H)	C(NSi[4]C)(CH3)2(H)	N(Si[4]N[4]2)(CCCH)2	C(NSi[4]C)(CH3)2(H)	C(NSi[4]C)(CH3)2(H)	115.3030	0.000	1	115.3030	0.000	1	115.3030	0.000	1	118.8089	4.235	115	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]O)(CCHH)(CH3)	C(CHHS)(NCC)(H)2	C(NCC)(H)3	N(CC[5]O)(CCHH)(CH3)	C(CHHS)(NCC)(H)2	C(NCC)(H)3	116.9280	0.068	2	116.9280	0.005	2	116.3060	2.283	14	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]O)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CC[5a]O)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	116.1090	0.000	1	116.1090	0.000	1	116.3060	2.283	14	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]N)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]N)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	114.4233	0.911	3	114.4233	0.830	3	116.3060	2.283	14	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]O)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]O)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	116.8745	0.275	2	116.8745	0.076	2	116.3060	2.283	14	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]O)(CCHH)(CH3)	C(CC[5a]HH)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]O)(CCHH)(CH3)	C(CC[5a]HH)(NCC)(H)2	C(NCC)(H)3	116.8065	0.914	2	116.8065	0.836	2	116.3060	2.283	14	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]O)(CCHH)(CH3)	C(CC[6a]2C)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]O)(CCHH)(CH3)	C(CC[6a]2C)(NCC)(H)2	C(NCC)(H)3	119.9390	0.000	1	119.9390	0.000	1	116.3060	2.283	14	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]O)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]O)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	116.6700	0.000	1	116.6700	0.000	1	116.3060	2.283	14	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]O)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]O)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	115.5390	0.021	2	115.5390	0.000	2	116.3060	2.283	14	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	S-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]O)(CHHS)(CH3)	C(SO3)(NCC)(H)2	C(NCC)(H)3	N(CC[5]O)(CHHS)(CH3)	C(SO3)(NCC)(H)2	C(NCC)(H)3	116.9970	0.112	2	116.9970	0.012	2	116.9970	0.012	2	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	Si-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]O)(CSiHH)(CH3)	C(SiCCF)(NCC)(H)2	C(NCC)(H)3	N(CC[5]O)(CSiHH)(CH3)	C(SiCCF)(NCC)(H)2	C(NCC)(H)3	117.8840	1.611	5	117.8840	2.596	5	117.8840	2.596	5	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]N[5]P[5])(CCHH)(CH3)	C(CC[6a]HH)(NC[5]C)(H)2	C(NC[5]C)(H)3	N(C[5]N[5]P[5])(CCHH)(CH3)	C(CC[6a]HH)(NC[5]C)(H)2	C(NC[5]C)(H)3	115.8920	0.000	1	115.8920	0.000	1	115.8920	0.000	1	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[5a,6a]N[6a])(CCHH)(CH3)	C(CC[5a]HH)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[5a,6a]N[6a])(CCHH)(CH3)	C(CC[5a]HH)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	115.0480	0.000	1	115.0480	0.000	1	117.6730	3.511	4	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[5a]CO)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[5a]CO)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	117.6600	0.000	1	117.6600	0.000	1	117.6730	3.511	4	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]CH)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]CH)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	119.2770	0.000	1	119.2770	0.000	1	117.6730	3.511	4	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]HN)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]HN)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	118.7070	0.000	1	118.7070	0.000	1	117.6730	3.511	4	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5,6]C[5]H)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5,6]C[5]H)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	112.1180	0.000	1	112.1180	0.000	1	115.1655	7.491	4	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	116.1813	2.246	3	116.1813	5.046	3	115.1655	7.491	4	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	C(PC[6]2B)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	C(PC[6]2B)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	117.3020	0.000	1	117.3020	0.000	1	117.3638	1.007	6	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	C(PC[6]2Pd)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	C(PC[6]2Pd)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	118.1870	0.000	1	118.1870	0.000	1	117.3638	1.007	6	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	C(PC[6a]PtC)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	C(PC[6a]PtC)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	117.1735	1.185	4	117.1735	1.403	4	117.3638	1.007	6	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]N)(CCHH)(CH3)	C(CH3)(NCP)(H)2	C(NCP)(H)3	N(PC[6a]N)(CCHH)(CH3)	C(CH3)(NCP)(H)2	C(NCP)(H)3	114.8320	0.000	1	114.8320	0.000	1	114.8320	0.000	1	116.7016	2.985	37	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCH)(NCC)(H)2	117.4820	2.284	2	117.4820	5.216	2	117.5583	2.626	3	118.3256	2.478	7	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]O)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHO)(NCC)(H)2	N(CC[6a]O)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHO)(NCC)(H)2	117.7110	0.000	1	117.7110	0.000	1	117.5583	2.626	3	118.3256	2.478	7	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]HH)	C(C[3]C[3]O[3]C)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]HH)	C(C[3]C[3]O[3]C)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	117.3240	0.000	1	117.3240	0.000	1	117.3240	0.000	1	118.3256	2.478	7	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6a]N[6a]2)(CC[6]HH)(CCHH)	C(C[6]C[5,6]O[6]H)(NC[6a]C)(H)2	C(NC[6a]C)(COO)(H)2	N(C[6a]N[6a]2)(CC[6]HH)(CCHH)	C(C[6]C[5,6]O[6]H)(NC[6a]C)(H)2	C(NC[6a]C)(COO)(H)2	119.4267	1.267	3	119.4267	1.605	3	119.4267	1.605	3	118.3256	2.478	7	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:4:2:1:	C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C-4:C-2:H-1:	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(CC[6a]HH)(NC[6a]C)(H)2	C(NC[6a]C)(CCCH)(CN)(H)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(CC[6a]HH)(NC[6a]C)(H)2	C(NC[6a]C)(CCCH)(CN)(H)	120.5670	0.000	1	120.5670	0.000	1	120.5670	0.000	1	120.5670	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	B-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(BC[5]Br)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	N(BC[5]Br)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	114.0800	0.000	1	114.0800	0.000	1	112.1495	1.173	6	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	B-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(BC[5]Cr)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	N(BC[5]Cr)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	110.8990	0.000	1	110.8990	0.000	1	112.1495	1.173	6	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	B-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(BC[5]Fe)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	N(BC[5]Fe)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	112.0515	0.528	2	112.0515	0.279	2	112.1495	1.173	6	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	B-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(BC[5]Ru)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	N(BC[5]Ru)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	112.1880	0.000	1	112.1880	0.000	1	112.1495	1.173	6	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	B-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(BC[5]W)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	N(BC[5]W)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	111.6270	0.000	1	111.6270	0.000	1	112.1495	1.173	6	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[3,5]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[3,5]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.7560	0.000	1	115.7560	0.000	1	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.6079	1.084	10	116.6079	1.174	10	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[4,6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[4,6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	115.9260	0.645	2	115.9260	0.416	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[4,6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[4,6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.8945	1.114	2	115.8945	1.240	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[4]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[4]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.5430	0.318	2	117.5430	0.101	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5,6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[5,6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.3840	0.716	4	117.3840	0.513	4	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]C)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[5]C)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	114.7450	0.000	1	114.7450	0.000	1	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]O)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[5]O)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	116.1700	0.000	1	116.1700	0.000	1	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]S)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[5]S)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	114.7850	0.000	1	114.7850	0.000	1	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]O)(CCHH)2	C(CClHH)(NCC)(H)2	C(CClHH)(NCC)(H)2	N(CC[5a]O)(CCHH)2	C(CClHH)(NCC)(H)2	C(CClHH)(NCC)(H)2	117.6870	0.083	2	117.6870	0.007	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.7540	0.604	2	115.7540	0.365	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]O)(CCHH)2	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CC[6]O)(CCHH)2	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	117.7555	0.267	2	117.7555	0.071	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	115.8805	0.657	2	115.8805	0.432	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.1849	0.815	28	117.1849	0.665	28	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]O)(CCHH)2	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CC[6]O)(CCHH)2	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	116.8015	1.175	2	116.8015	1.379	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]C)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]C)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	114.8650	0.127	2	114.8650	0.016	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]N)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]N)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.4390	0.007	2	116.4390	0.000	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]O)(CCHH)2	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CC[6a]O)(CCHH)2	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	117.2660	0.477	2	117.2660	0.227	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]O)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	117.3154	0.551	5	117.3154	0.304	5	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.7084	0.648	28	116.7084	0.420	28	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]O)(CCHH)2	C(CN[6]HH)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]O)(CCHH)2	C(CN[6]HH)(NCC)(H)2	C(CH3)(NCC)(H)2	117.3750	0.000	1	117.3750	0.000	1	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	113.4870	0.000	1	113.4870	0.000	1	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[5]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CN[5]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.5840	0.000	1	116.5840	0.000	1	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CN[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.4490	0.000	1	116.4490	0.000	1	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CN[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.8925	1.081	2	115.8925	1.169	2	116.7473	0.923	107	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	Si-4:N-3:H-1:H-1:	Si-4:N-3:H-1:H-1:	N(CC[5]O)(CSiHH)2	C(SiCCF)(NCC)(H)2	C(SiCCF)(NCC)(H)2	N(CC[5]O)(CSiHH)2	C(SiCCF)(NCC)(H)2	C(SiCCF)(NCC)(H)2	118.5700	0.000	1	118.5700	0.000	1	118.5700	0.000	1	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[5a]-3:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(C[5a]N[5a]S[5a])(CC[5]HH)(CCHH)	C(C[5]C[5]2Fe)(NC[5a]C)(H)2	C(CC[6a]HH)(NC[5a]C)(H)2	N(C[5a]N[5a]S[5a])(CC[5]HH)(CCHH)	C(C[5]C[5]2Fe)(NC[5a]C)(H)2	C(CC[6a]HH)(NC[5a]C)(H)2	119.3115	1.218	2	119.3115	1.484	2	119.3115	1.484	2	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]FeC)(NC[6a]C)(H)2	C(PC[6]FeC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]FeC)(NC[6a]C)(H)2	C(PC[6]FeC)(NC[6a]C)(H)2	116.1655	5.131	2	116.1655	26.332	2	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]NiC)(NC[6a]C)(H)2	C(PC[6]NiC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]NiC)(NC[6a]C)(H)2	C(PC[6]NiC)(NC[6a]C)(H)2	112.6740	0.000	1	112.6740	0.000	1	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]PdC)(NC[6a]C)(H)2	C(PC[6]PdC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]PdC)(NC[6a]C)(H)2	C(PC[6]PdC)(NC[6a]C)(H)2	113.6875	0.842	2	113.6875	0.709	2	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]PtC)(NC[6a]C)(H)2	C(PC[6]PtC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]PtC)(NC[6a]C)(H)2	C(PC[6]PtC)(NC[6a]C)(H)2	114.6980	0.000	1	114.6980	0.000	1	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]RhC)(NC[6a]C)(H)2	C(PC[6]RhC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]RhC)(NC[6a]C)(H)2	C(PC[6]RhC)(NC[6a]C)(H)2	115.9697	5.681	3	115.9697	32.279	3	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Cu)(NC[6a]C)(H)2	C(PC[6a]2Cu)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Cu)(NC[6a]C)(H)2	C(PC[6a]2Cu)(NC[6a]C)(H)2	115.2447	0.335	3	115.2447	0.112	3	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Mo)(NC[6a]C)(H)2	C(PC[6a]2Mo)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Mo)(NC[6a]C)(H)2	C(PC[6a]2Mo)(NC[6a]C)(H)2	115.5430	0.000	1	115.5430	0.000	1	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	112.6617	1.099	3	112.6617	1.207	3	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Ru)(NC[6a]C)(H)2	C(PC[6a]2Ru)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Ru)(NC[6a]C)(H)2	C(PC[6a]2Ru)(NC[6a]C)(H)2	118.0650	0.000	1	118.0650	0.000	1	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]FeC)(NC[6a]C)(H)2	C(PC[6a]FeC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]FeC)(NC[6a]C)(H)2	C(PC[6a]FeC)(NC[6a]C)(H)2	115.0800	0.385	2	115.0800	0.148	2	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]NiC)(NC[6a]C)(H)2	C(PC[6a]NiC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]NiC)(NC[6a]C)(H)2	C(PC[6a]NiC)(NC[6a]C)(H)2	114.4050	2.183	4	114.4050	4.767	4	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]RhC)(NC[6a]C)(H)2	C(PC[6a]RhC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]RhC)(NC[6a]C)(H)2	C(PC[6a]RhC)(NC[6a]C)(H)2	113.4000	0.000	1	113.4000	0.000	1	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(CHHP)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CHHP)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	112.8390	0.000	1	112.8390	0.000	1	114.6533	6.462	25	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]2)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]2)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.1035	3.007	2	115.1035	9.044	2	115.5340	1.145	16	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]O)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]O)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.1880	0.410	2	116.1880	0.168	2	115.5340	1.145	16	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]P)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]P)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	117.8230	0.000	1	117.8230	0.000	1	115.5340	1.145	16	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.4309	0.175	7	115.4309	0.031	7	115.5340	1.145	16	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[6a]N)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[6a]N)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.1687	0.035	3	115.1687	0.001	3	115.5340	1.145	16	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PN[6]P)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PN[6]P)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	114.6160	0.000	1	114.6160	0.000	1	115.5340	1.145	16	116.1588	3.202	157	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:3:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]O)(CCCH)(CH3)	C(CCHH)(COO)(NCC)(H)	C(NCC)(H)3	N(CC[5]O)(CCCH)(CH3)	C(CCHH)(COO)(NCC)(H)	C(NCC)(H)3	118.6070	0.000	1	118.6070	0.000	1	117.4930	0.627	4	117.4930	0.627	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:3:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	C(NCC)(H)3	N(CC[5]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	C(NCC)(H)3	117.4440	0.000	1	117.4440	0.000	1	117.4930	0.627	4	117.4930	0.627	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:3:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	C(NCC)(H)3	N(CC[6a]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	C(NCC)(H)3	116.9605	0.265	2	116.9605	0.070	2	117.4930	0.627	4	117.4930	0.627	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:3:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]O)(CCCH)(CCHH)	C(CCHH)(CNO)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6a]O)(CCCH)(CCHH)	C(CCHH)(CNO)(NCC)(H)	C(CCHH)(NCC)(H)2	119.5990	0.000	1	119.5990	0.000	1	119.5990	0.000	1	119.5990	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:3:4:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6]-4:N-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CC[6]CH)(CCHH)	C(C[6]C[6]2C)(NC[6a]C)(CH3)(H)	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a,6a]C[6a])(CC[6]CH)(CCHH)	C(C[6]C[6]2C)(NC[6a]C)(CH3)(H)	C(NC[6a]C)(CH3)(H)2	120.1680	0.000	1	120.1680	0.000	1	120.1680	0.000	1	120.1680	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[3]O)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[3]O)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(NCC)(H)3	119.6483	1.099	3	119.6483	1.207	3	117.8728	1.663	14	117.7172	1.907	15	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]N)(CCCH)(CH3)	C(CH3)2(NCC)(H)	C(NCC)(H)3	N(CC[6a]N)(CCCH)(CH3)	C(CH3)2(NCC)(H)	C(NCC)(H)3	117.3084	0.847	10	117.3084	0.717	10	117.8728	1.663	14	117.7172	1.907	15	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]O)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[6a]O)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(NCC)(H)3	118.1900	0.000	1	118.1900	0.000	1	117.8728	1.663	14	117.7172	1.907	15	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	3:1:1:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]N)(CCCH)(CH3)	C(CH3)2(NCP)(H)	C(NCP)(H)3	N(PC[6a]N)(CCCH)(CH3)	C(CH3)2(NCP)(H)	C(NCP)(H)3	115.5390	0.000	1	115.5390	0.000	1	115.5390	0.000	1	117.7172	1.907	15	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]O)(CCCH)(CCHH)	C(CHHO)(CH3)(NCC)(H)	C(CCCH)(NCC)(H)2	N(CC[6a]O)(CCCH)(CCHH)	C(CHHO)(CH3)(NCC)(H)	C(CCCH)(NCC)(H)2	120.4190	0.000	1	120.4190	0.000	1	120.4190	0.000	1	120.4190	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	B-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[3x3,4,3x5,14x6]C[5])(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[3x3,4,3x5,14x6]C[5])(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	112.2022	1.436	4	112.2022	2.063	4	113.3118	1.451	18	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	B-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[5]Cl)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[5]Cl)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	113.3420	0.413	3	113.3420	0.170	3	113.3118	1.451	18	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	B-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[5]N)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[5]N)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	113.4490	0.350	3	113.4490	0.123	3	113.3118	1.451	18	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	B-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[5a]2)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[5a]2)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	112.8300	0.000	1	112.8300	0.000	1	113.3118	1.451	18	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	B-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[6]Cl)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[6]Cl)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	113.4040	0.844	2	113.4040	0.713	2	113.3118	1.451	18	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	B-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[6a]Cl)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[6a]Cl)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	114.3310	0.465	2	114.3310	0.216	2	113.3118	1.451	18	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	B-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[6a]H)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[6a]H)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	115.1980	0.223	2	115.1980	0.050	2	113.3118	1.451	18	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	B-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BClFe)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BClFe)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	111.7350	0.000	1	111.7350	0.000	1	113.3118	1.451	18	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[3]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[3]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	116.9942	0.173	4	116.9942	0.030	4	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[3x4,3x6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[3x4,3x6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.2016	0.298	12	117.2016	0.089	12	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[5,5,6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[5,5,6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	115.5580	0.000	1	115.5580	0.000	1	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[5]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[5]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.6092	0.972	5	117.6092	0.945	5	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[5]S)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[5]S)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	114.0420	0.000	1	114.0420	0.000	1	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[5a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[5a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.3750	0.000	1	117.3750	0.000	1	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[5a]S)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[5a]S)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	114.8040	0.000	1	114.8040	0.000	1	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6,6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[6,6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.1350	0.000	1	117.1350	0.000	1	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6]N)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[6]N)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	116.3800	0.794	3	116.3800	0.631	3	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[6]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.2703	0.651	4	117.2703	0.424	4	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]N)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[6a]N)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.1742	2.681	6	117.1742	7.186	6	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]O)(CCCH)2	C(CCHH)(CH3)(NCC)(H)	C(CCHH)2(NCC)(H)	N(CC[6a]O)(CCCH)2	C(CCHH)(CH3)(NCC)(H)	C(CCHH)2(NCC)(H)	116.4740	0.000	1	116.4740	0.000	1	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.0638	0.581	80	117.0638	0.337	80	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CN[6]H)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CN[6]H)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.3360	0.000	1	117.3360	0.000	1	117.0375	0.752	121	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[5]Cl)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[5]Cl)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.5960	0.000	1	116.5960	0.000	1	116.6791	3.151	14	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.3910	0.000	1	116.3910	0.000	1	116.6791	3.151	14	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	118.1725	4.352	2	118.1725	18.942	2	116.6791	3.151	14	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]C)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]C)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	119.3250	0.000	1	119.3250	0.000	1	116.6791	3.151	14	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	115.3565	1.363	2	115.3565	1.857	2	116.6791	3.151	14	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]P)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]P)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.8915	0.728	2	116.8915	0.529	2	116.6791	3.151	14	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PN[5]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PN[5]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.5995	0.037	2	116.5995	0.001	2	116.6791	3.151	14	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PN[6]Cl)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PN[6]Cl)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.5600	0.000	1	116.5600	0.000	1	116.6791	3.151	14	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PP[3]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PP[3]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	115.2975	0.807	2	115.2975	0.651	2	116.6791	3.151	14	116.5664	2.458	153	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:4:3:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N(CC[6a]B)(CC3)(CH3)	C(CH3)3(NCC)	C(NCC)(H)3	N(CC[6a]B)(CC3)(CH3)	C(CH3)3(NCC)	C(NCC)(H)3	114.3550	0.000	1	114.3550	0.000	1	116.3340	3.141	3	116.3340	3.141	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	3:4:4:	4:4:4:3:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N(CC[6a]O)(CC3)(CH3)	C(CH3)3(NCC)	C(NCC)(H)3	N(CC[6a]O)(CC3)(CH3)	C(CH3)3(NCC)	C(NCC)(H)3	117.3235	0.639	2	117.3235	0.408	2	116.3340	3.141	3	116.3340	3.141	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]HH)(CC[6a]O)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)3	N(CC[5a]HH)(CC[6a]O)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)3	117.6490	2.288	2	117.6490	5.236	2	117.6490	5.236	2	116.7185	3.647	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CC[5]O)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CC[5]O)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	114.7290	0.000	1	114.7290	0.000	1	115.7880	2.243	2	116.7185	3.647	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CC[6]O)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CC[6]O)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	116.8470	0.000	1	116.8470	0.000	1	115.7880	2.243	2	116.7185	3.647	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CC[6a]HH)(CC[5]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(H)2	118.0680	0.321	2	118.0680	0.103	2	116.9940	3.512	3	116.9940	3.512	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	3:3:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(H)2	114.8460	0.000	1	114.8460	0.000	1	116.9940	3.512	3	116.9940	3.512	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	114.9880	0.000	1	114.9880	0.000	1	116.3532	2.528	10	116.3532	2.528	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	117.5987	0.532	3	117.5987	0.283	3	116.3532	2.528	10	116.3532	2.528	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]O)(CCHH)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CC[6]O)(CCHH)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	116.5870	0.000	1	116.5870	0.000	1	116.3532	2.528	10	116.3532	2.528	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6a]H)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6a]HH)(CC[6a]H)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	112.7040	0.000	1	112.7040	0.000	1	116.3532	2.528	10	116.3532	2.528	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	117.0135	1.162	2	117.0135	1.350	2	116.3532	2.528	10	116.3532	2.528	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	4:3:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	116.2150	0.201	2	116.2150	0.040	2	116.3532	2.528	10	116.3532	2.528	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	4:4:3:1:	C-4:B-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(BC[6a]2)(CCCH)	C(C[6a]C[6a]2)(NBC)(H)2	C(CH3)2(NBC)(H)	N(CC[6a]HH)(BC[6a]2)(CCCH)	C(C[6a]C[6a]2)(NBC)(H)2	C(CH3)2(NBC)(H)	116.3390	0.000	1	116.3390	0.000	1	116.3390	0.000	1	118.9167	5.676	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	4:4:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CC[3]O)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(CHHN)(NCC)(H)	N(CC[6a]HH)(CC[3]O)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(CHHN)(NCC)(H)	121.0380	0.000	1	121.0380	0.000	1	120.2055	1.386	2	118.9167	5.676	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	4:4:3:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CC[3]O)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CHHO)(NCC)(H)	N(CC[6a]HH)(CC[3]O)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CHHO)(NCC)(H)	119.3730	0.000	1	119.3730	0.000	1	120.2055	1.386	2	118.9167	5.676	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:2:1:	3:1:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:O-2:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OC)(H)	C(NCC)(H)3	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OC)(H)	C(NCC)(H)3	117.3250	0.000	1	117.3250	0.000	1	117.8995	0.660	2	117.7810	0.372	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:2:1:	3:1:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:O-2:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OH)(H)	C(NCC)(H)3	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OH)(H)	C(NCC)(H)3	118.4740	0.000	1	118.4740	0.000	1	117.8995	0.660	2	117.7810	0.372	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:2:1:	3:1:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:S-2:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HS)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(SC)(H)	C(NCC)(H)3	N(CC[6a]HS)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(SC)(H)	C(NCC)(H)3	117.5440	0.000	1	117.5440	0.000	1	117.5440	0.000	1	117.7810	0.372	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:2:1:	4:3:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:O-2:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HO)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(OH)(H)	C(CH3)(NCC)(H)2	N(CC[6a]HO)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(OH)(H)	C(CH3)(NCC)(H)2	119.8290	0.000	1	119.8290	0.000	1	119.8290	0.000	1	119.8290	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:3:1:	3:1:1:1:	C-4:C-3:C-4:	C[6a]-3:N[6]-3:N-3:H-1:	N-3:H-1:H-1:H-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(NCC)(H)3	N(CC[6a]N[6]H)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(N[6]C[6]2)(NCC)(H)	C(NCC)(H)3	118.0770	0.000	1	118.0770	0.000	1	118.0770	0.000	1	118.0770	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:3:1:	3:3:1:1:	C-4:C-3:C-4:	C[6a]-3:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	C(CCO)(NCC)(H)2	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	C(CCO)(NCC)(H)2	119.7340	0.351	2	119.7340	0.123	2	119.8470	0.100	3	117.6944	4.070	8	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:3:1:	3:3:1:1:	C-4:C-3:C-4:	C[6a]-3:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CCO)(NCC)(H)2	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CCO)(NCC)(H)2	120.0730	0.000	1	120.0730	0.000	1	119.8470	0.100	3	117.6944	4.070	8	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:3:1:	3:3:1:1:	C-4:C-3:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]2H)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)2(NCC)(H)	C(CCO)(NCC)(H)2	N(CC[6a]2H)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)2(NCC)(H)	C(CCO)(NCC)(H)2	117.7440	0.161	2	117.7440	0.026	2	117.7440	0.026	2	117.6944	4.070	8	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:3:1:	3:3:1:1:	C-4:C[6a]-3:C-4:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:N-3:H-1:H-1:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]C)(H)	C(NC[6a]C)2(H)2	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]C)(H)	C(NC[6a]C)2(H)2	115.5087	0.111	3	115.5087	0.012	3	115.5087	0.012	3	117.6944	4.070	8	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:3:1:	4:4:3:1:	C-4:C-3:C-4:	C[5a]-3:C-3:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[5a]CH)(CC[6a]O)(CCCH)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C(CCHH)(CHHO)(NCC)(H)	N(CC[5a]CH)(CC[6a]O)(CCCH)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C(CCHH)(CHHO)(NCC)(H)	118.5605	0.323	2	118.5605	0.104	2	118.5605	0.104	2	118.5605	0.104	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:3:3:3:	3:3:1:1:	C-4:C-3:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:H-1:	N(CC[6a]3)(CC[5a]O)(CCHH)	C(C[6a]C[6a]2)3(NCC)	C(CCH)(NCC)(H)2	N(CC[6a]3)(CC[5a]O)(CCHH)	C(C[6a]C[6a]2)3(NCC)	C(CCH)(NCC)(H)2	122.7590	0.000	1	122.7590	0.000	1	122.7590	0.000	1	122.7590	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:4:3:1:	3:1:1:1:	C-4:B-3:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(BC[6a]2)(CH3)	C(C[6a]C[6a]2)(CC3)(NBC)(H)	C(NBC)(H)3	N(CC[6a]CH)(BC[6a]2)(CH3)	C(C[6a]C[6a]2)(CC3)(NBC)(H)	C(NBC)(H)3	118.4930	0.000	1	118.4930	0.000	1	118.4930	0.000	1	117.2130	1.353	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:4:3:1:	3:1:1:1:	C-4:C-3:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CC[5a]O)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CC[5a]O)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCC)(H)3	116.5730	0.499	2	116.5730	0.249	2	116.5730	0.249	2	117.2130	1.353	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:4:3:1:	3:3:3:1:	C-4:C-3:C-4:	C[6a]-3:C-4:N-3:H-1:	C-3:C-3:N-3:H-1:	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]N)(CNO)(NCC)(H)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]N)(CNO)(NCC)(H)	117.6650	0.000	1	117.6650	0.000	1	117.6650	0.000	1	117.6650	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:4:3:1:	4:3:1:1:	C-4:C-3:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHN)(NCC)(H)2	N(CC[6a]CH)(CC[6]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHN)(NCC)(H)2	118.2870	0.000	1	118.2870	0.000	1	118.3873	0.262	3	118.3873	0.262	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:4:3:1:	4:3:1:1:	C-4:C-3:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HO)(NCC)(H)2	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HO)(NCC)(H)2	118.4375	0.713	2	118.4375	0.509	2	118.3873	0.262	3	118.3873	0.262	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	3:4:3:1:	4:3:2:1:	C-4:C-3:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:C-2:H-1:	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CCHH)(NCC)(CN)(H)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CCHH)(NCC)(CN)(H)	117.8440	0.713	2	117.8440	0.508	2	117.8440	0.508	2	117.8440	0.508	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CIrH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CIrH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	114.7930	0.236	2	114.7930	0.056	2	116.1113	4.722	7	116.2676	3.953	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CSeN)(CH3)	C(CH3)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CSeN)(CH3)	C(CH3)(NCC)(H)2	C(NCC)(H)3	116.3530	0.000	1	116.3530	0.000	1	116.1113	4.722	7	116.2676	3.953	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CZrN)(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CZrN)(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	116.5180	0.127	2	116.5180	0.016	2	116.1113	4.722	7	116.2676	3.953	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CZrN)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CZrN)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	116.9020	4.811	2	116.9020	23.147	2	116.1113	4.722	7	116.2676	3.953	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]HH)(CC[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(NCC)(H)2	C(NCC)(H)3	N(CC[5]HH)(CC[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(NCC)(H)2	C(NCC)(H)3	115.0500	0.000	1	115.0500	0.000	1	115.0500	0.000	1	116.2676	3.953	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[6]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)(CC[6a]O)(CH3)	C(C[6]C[6]2H)(NCC)(H)2	C(NCC)(H)3	N(CC[6]HH)(CC[6a]O)(CH3)	C(C[6]C[6]2H)(NCC)(H)2	C(NCC)(H)3	118.6320	0.000	1	118.6320	0.000	1	118.6320	0.000	1	116.2676	3.953	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	N-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)(CMoO)(CH3)	C(NTiCC)(NCC)(H)2	C(NCC)(H)3	N(CHHN)(CMoO)(CH3)	C(NTiCC)(NCC)(H)2	C(NCC)(H)3	116.2150	0.000	1	116.2150	0.000	1	116.2150	0.000	1	116.2676	3.953	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:3:1:1:	3:3:1:1:	C-4:C-3:C-4:	C[6]-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6]HH)(CC[6a]O)(CCHH)	C(C[6]C[6]2H)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CC[6]HH)(CC[6a]O)(CCHH)	C(C[6]C[6]2H)(NCC)(H)2	C(CNO)(NCC)(H)2	118.5560	0.000	1	118.5560	0.000	1	118.5560	0.000	1	118.5560	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:3:1:1:	4:3:1:1:	C-4:C-3:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CN[5a]S)(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CC[5]HH)(CN[5a]S)(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	114.5670	0.000	1	114.5670	0.000	1	114.5670	0.000	1	114.5670	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:3:3:1:	3:3:1:1:	C-4:C-3:C-4:	C[6]-4:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6]CH)(CC[6a]O)(CCHH)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CCH)(NCC)(H)2	N(CC[6]CH)(CC[6a]O)(CCHH)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CCH)(NCC)(H)2	120.4367	0.829	3	120.4367	0.687	3	120.4367	0.687	3	120.4367	0.687	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:4:3:1:	3:1:1:1:	C-4:C-3:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(COsH)(CH3)	C(COsCH)(CHHP)(NCC)(H)	C(NCC)(H)3	N(CCCH)(COsH)(CH3)	C(COsCH)(CHHP)(NCC)(H)	C(NCC)(H)3	121.1475	1.080	2	121.1475	1.166	2	119.8610	5.548	3	119.8610	5.548	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:4:3:1:	3:1:1:1:	C-4:C-3:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CSeN)(CH3)	C(CH3)2(NCC)(H)	C(NCC)(H)3	N(CCCH)(CSeN)(CH3)	C(CH3)2(NCC)(H)	C(NCC)(H)3	117.2880	0.000	1	117.2880	0.000	1	119.8610	5.548	3	119.8610	5.548	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	4:5:3:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-4:C-5:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]CH)(CRuH)(CH3)	C(C[5]C[5]2Fe)(CRuCHH)(NCC)(H)	C(NCC)(H)3	N(CC[5]CH)(CRuH)(CH3)	C(C[5]C[5]2Fe)(CRuCHH)(NCC)(H)	C(NCC)(H)3	115.7960	0.000	1	115.7960	0.000	1	115.7960	0.000	1	115.7960	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:3:4:	6:3:3:1:	3:3:1:1:	C-4:C[6a]-3:C-4:	C[5x3,5x5,20x6]-6:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5x3,5x5,20x6]C[6a]H)(C[6a]C[6a]2)(CC[6a]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6a]C)(H)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(CC[5x3,5x5,20x6]C[6a]H)(C[6a]C[6a]2)(CC[6a]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6a]C)(H)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	111.5580	0.000	1	111.5580	0.000	1	111.5580	0.000	1	111.5580	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:1:1:1:	3:1:1:1:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(H)	C(NCH)(H)3	C(NCH)(H)3	N(CH3)2(H)	C(NCH)(H)3	C(NCH)(H)3	115.8608	5.147	9	115.8608	26.491	9	115.8608	26.491	9	115.8608	26.491	9	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[5a]N[5a]2)(NCH)(H)2	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[5a]N[5a]2)(NCH)(H)2	114.6120	0.000	1	114.6120	0.000	1	114.6120	0.000	1	114.4035	0.087	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]HH)2(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)2	114.1950	0.000	1	114.1950	0.000	1	114.1950	0.000	1	114.4035	0.087	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHN)(NCH)(H)2	113.1028	1.657	8	113.1028	2.744	8	113.9490	8.847	9	113.9490	8.847	9	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5]HH)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5]HH)(NCH)(H)2	120.7190	0.000	1	120.7190	0.000	1	113.9490	8.847	9	113.9490	8.847	9	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(COO)(NCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(COO)(NCH)(H)	114.3090	0.000	1	114.3090	0.000	1	114.3090	0.000	1	114.3090	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	3:3:3:3:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	117.9995	0.624	2	117.9995	0.390	2	117.9995	0.390	2	117.9995	0.390	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:3:3:3:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C-4:N-3:H-1:H-1:	N(CC[6a]3)(CCHH)(H)	C(C[6a]C[6a]2)3(NCH)	C(CHHN)(NCH)(H)2	N(CC[6a]3)(CCHH)(H)	C(C[6a]C[6a]2)3(NCH)	C(CHHN)(NCH)(H)2	115.0780	0.000	1	115.0780	0.000	1	115.0780	0.000	1	115.0780	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	117.4700	0.000	1	117.4700	0.000	1	117.4700	0.000	1	117.4700	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CCHH)(NCH)(H)2	115.7430	0.000	1	115.7430	0.000	1	114.4680	3.251	2	114.2877	1.723	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]CN)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]CN)(NCH)(H)2	113.1930	0.000	1	113.1930	0.000	1	114.4680	3.251	2	114.2877	1.723	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	N(CC[6a]CH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	113.9270	0.000	1	113.9270	0.000	1	113.9270	0.000	1	114.2877	1.723	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	120.1820	0.000	1	120.1820	0.000	1	120.1820	0.000	1	120.1820	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	3:4:3:2:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:C-2:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CC)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(CN)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]CC)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(CN)	C(C[6a]C[6a]2)(NCH)(H)2	116.3565	0.033	2	116.3565	0.001	2	116.3565	0.001	2	116.3565	0.001	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CC3)(NCH)(H)2	C(CC3)(NCH)(H)2	N(CCHH)2(H)	C(CC3)(NCH)(H)2	C(CC3)(NCH)(H)2	113.4980	0.000	1	113.4980	0.000	1	114.7628	3.294	20	114.7089	3.190	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	C(CHHN)(NCH)(H)2	113.5557	0.682	6	113.5557	0.465	6	114.7628	3.294	20	114.7089	3.190	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CCHN)(NCH)(H)2	C(CCHN)(NCH)(H)2	N(CCHH)2(H)	C(CCHN)(NCH)(H)2	C(CCHN)(NCH)(H)2	114.8440	0.000	1	114.8440	0.000	1	114.7628	3.294	20	114.7089	3.190	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CCHO)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CCHH)2(H)	C(CCHO)(NCH)(H)2	C(CHHN)(NCH)(H)2	117.6555	0.524	2	117.6555	0.275	2	114.7628	3.294	20	114.7089	3.190	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(CHHN)(NCH)(H)2	115.2620	2.069	8	115.2620	4.283	8	114.7628	3.294	20	114.7089	3.190	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CHHS)(NCH)(H)2	C(CHHS)(NCH)(H)2	N(CCHH)2(H)	C(CHHS)(NCH)(H)2	C(CHHS)(NCH)(H)2	114.0865	0.115	2	114.0865	0.013	2	114.7628	3.294	20	114.7089	3.190	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CCHH)(NCH)(H)2	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CCHH)(NCH)(H)2	113.6310	0.000	1	113.6310	0.000	1	113.6310	0.000	1	114.7089	3.190	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	115.0370	0.000	1	115.0370	0.000	1	115.0370	0.000	1	115.0370	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CCHH)(COO)(NCH)(H)	C(CHHN)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CCHH)(COO)(NCH)(H)	C(CHHN)(NCH)(H)2	111.6020	0.000	1	111.6020	0.000	1	111.6020	0.000	1	111.6020	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	4:4:4:3:	C-4:C-4:H-1:	C[3]-4:C[6a]-3:N-3:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]C[3]H)(CC3)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(NCH)(H)	C(CHHO)(CH3)2(NCH)	N(CC[6a]C[3]H)(CC3)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(NCH)(H)	C(CHHO)(CH3)2(NCH)	119.5310	0.000	1	119.5310	0.000	1	119.5310	0.000	1	119.5310	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	118.6780	0.000	1	118.6780	0.000	1	118.6780	0.000	1	118.6780	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:P-4:N-3:H-1:	C-4:C-4:C-4:N-3:	N(CCHP)(CC3)(O)	C(CC3)(PO3)(NCO)(H)	C(CH3)3(NCO)	N(CCHP)(CC3)(O)	C(CC3)(PO3)(NCO)(H)	C(CH3)3(NCO)	126.4450	0.000	1	126.4450	0.000	1	126.4450	0.000	1	126.4450	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:B-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(BFe)	C(NBC)(H)3	C(NBC)(H)3	N(CH3)2(BFe)	C(NBC)(H)3	C(NBC)(H)3	113.0640	0.000	1	113.0640	0.000	1	113.3575	0.172	2	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:B-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(BRu)	C(NBC)(H)3	C(NBC)(H)3	N(CH3)2(BRu)	C(NBC)(H)3	C(NBC)(H)3	113.6510	0.000	1	113.6510	0.000	1	113.3575	0.172	2	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCr)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCr)	C(NCC)(H)3	C(NCC)(H)3	116.1790	0.000	1	116.1790	0.000	1	118.0949	29.276	31	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CH)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CH)	C(NCC)(H)3	C(NCC)(H)3	128.0430	0.000	1	128.0430	0.000	1	118.0949	29.276	31	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CN)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CN)	C(NCC)(H)3	C(NCC)(H)3	119.2035	1.345	6	119.2035	1.810	6	118.0949	29.276	31	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CO)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CO)	C(NCC)(H)3	C(NCC)(H)3	117.4565	5.838	23	117.4565	34.084	23	118.0949	29.276	31	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NC)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NC)	C(NCN)(H)3	C(NCN)(H)3	112.9613	5.405	11	112.9613	29.213	11	113.3510	22.423	18	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NFe)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NFe)	C(NCN)(H)3	C(NCN)(H)3	114.2500	0.000	1	114.2500	0.000	1	113.3510	22.423	18	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NSi)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NSi)	C(NCN)(H)3	C(NCN)(H)3	110.6000	0.262	2	110.6000	0.068	2	113.3510	22.423	18	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NTa)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NTa)	C(NCN)(H)3	C(NCN)(H)3	112.0215	0.069	2	112.0215	0.005	2	113.3510	22.423	18	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NV)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NV)	C(NCN)(H)3	C(NCN)(H)3	119.1255	1.071	2	119.1255	1.148	2	113.3510	22.423	18	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(OC)	C(NCO)(H)3	C(NCO)(H)3	N(CH3)2(OC)	C(NCO)(H)3	C(NCO)(H)3	112.2490	0.659	2	112.2490	0.434	2	112.2490	0.434	2	116.0844	30.080	53	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:2:1:1:	3:2:1:1:	C-4:C-4:N-2:	N-3:C-2:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CCHH)2(NO)	C(NCN)(CN)(H)2	C(NCN)(CN)(H)2	N(CCHH)2(NO)	C(NCN)(CN)(H)2	C(NCN)(CN)(H)2	122.8290	0.000	1	122.8290	0.000	1	122.8290	0.000	1	122.8290	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-2:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(NC)	C(C[6a]C[6a]2)(NCN)(H)2	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[6a]HH)2(NC)	C(C[6a]C[6a]2)(NCN)(H)2	C(C[6a]C[6a]2)(NCN)(H)2	119.7180	0.154	2	119.7180	0.024	2	119.7180	0.024	2	116.4472	16.123	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:3:1:1:	3:3:1:1:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(OC)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[6a]C[6a]2)(NCO)(H)2	N(CC[6a]HH)2(OC)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[6a]C[6a]2)(NCO)(H)2	113.1765	2.357	2	113.1765	5.554	2	113.1765	5.554	2	116.4472	16.123	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:3:1:1:	4:3:1:1:	C-4:C-4:N-2:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(NO)	C(C[6a]C[6a]2)(NCN)(H)2	C(CHHN)(NCN)(H)2	N(CC[6a]HH)(CCHH)(NO)	C(C[6a]C[6a]2)(NCN)(H)2	C(CHHN)(NCN)(H)2	122.2480	0.000	1	122.2480	0.000	1	122.2480	0.000	1	122.2480	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:3:1:1:	4:4:3:1:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	C(CH3)2(NCO)(H)	N(CC[6a]HH)(CCCH)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	C(CH3)2(NCO)(H)	115.2030	0.000	1	115.2030	0.000	1	115.2030	0.000	1	115.2030	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:3:1:1:	4:4:4:3:	C-4:C-4:N-2:	C-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(NO)	C(COO)(NCN)(H)2	C(CHHN)3(NCN)	N(CCHH)(CC3)(NO)	C(COO)(NCN)(H)2	C(CHHN)3(NCN)	123.7100	0.000	1	123.7100	0.000	1	123.7100	0.000	1	123.7100	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:3:3:1:	4:4:4:3:	C-4:C-4:O-2:	C[6]-3:C[6a]-3:N-3:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]C[6]H)(CC3)(ONi)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCO)(H)	C(CH3)3(NCO)	N(CC[6a]C[6]H)(CC3)(ONi)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCO)(H)	C(CH3)3(NCO)	123.2650	0.000	1	123.2650	0.000	1	123.2650	0.000	1	123.2650	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	3:4:3:1:	3:1:1:1:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(CCHN)(NCO)(H)	C(NCO)(H)3	N(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(CCHN)(NCO)(H)	C(NCO)(H)3	112.1750	0.000	1	112.1750	0.000	1	112.1750	0.000	1	112.1750	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(NO)	C(CHHN)(NCN)(H)2	C(NCN)(H)3	N(CCHH)(CH3)(NO)	C(CHHN)(NCN)(H)2	C(NCN)(H)3	122.1310	0.000	1	122.1310	0.000	1	122.1310	0.000	1	122.1310	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CN)	C(CCHH)(NCC)(H)2	C(CC3)(NCC)(H)2	N(CCHH)2(CN)	C(CCHH)(NCC)(H)2	C(CC3)(NCC)(H)2	118.4415	0.306	2	118.4415	0.094	2	118.3212	4.003	4	119.2012	12.119	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.7660	0.000	1	115.7660	0.000	1	118.3212	4.003	4	119.2012	12.119	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	120.6360	0.000	1	120.6360	0.000	1	118.3212	4.003	4	119.2012	12.119	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(NC)	C(CCHH)(NCN)(H)2	C(CCHH)(NCN)(H)2	N(CCHH)2(NC)	C(CCHH)(NCN)(H)2	C(CCHH)(NCN)(H)2	122.0840	0.000	1	122.0840	0.000	1	121.4582	2.048	5	119.2012	12.119	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(NN)	C(CH3)(NCN)(H)2	C(CH3)(NCN)(H)2	N(CCHH)2(NN)	C(CH3)(NCN)(H)2	C(CH3)(NCN)(H)2	120.6757	1.224	3	120.6757	1.499	3	121.4582	2.048	5	119.2012	12.119	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(NO)	C(CHHO)(NCN)(H)2	C(CHHO)(NCN)(H)2	N(CCHH)2(NO)	C(CHHO)(NCN)(H)2	C(CHHO)(NCN)(H)2	123.1800	0.000	1	123.1800	0.000	1	121.4582	2.048	5	119.2012	12.119	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(OC)	C(CH3)(NCO)(H)2	C(CH3)(NCO)(H)2	N(CCHH)2(OC)	C(CH3)(NCO)(H)2	C(CH3)(NCO)(H)2	111.4360	0.000	1	111.4360	0.000	1	111.4360	0.000	1	119.2012	12.119	10	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:4:3:1:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(NO)	C(CHHN)(NCN)(H)2	C(CH3)2(NCN)(H)	N(CCCH)(CCHH)(NO)	C(CHHN)(NCN)(H)2	C(CH3)2(NCN)(H)	121.9610	1.881	3	121.9610	3.539	3	121.9610	3.539	3	121.9610	3.539	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(NC)	C(CC[5a]HH)(CH3)(NCN)(H)	C(NCN)(H)3	N(CCCH)(CH3)(NC)	C(CC[5a]HH)(CH3)(NCN)(H)	C(NCN)(H)3	112.8720	0.000	1	112.8720	0.000	1	112.8720	0.000	1	112.8720	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:B-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(BIr)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(CCCH)2(BIr)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	118.1240	0.000	1	118.1240	0.000	1	118.1240	0.000	1	119.6595	6.765	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CC)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CC)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	119.8865	1.149	2	119.8865	1.320	2	119.8865	1.320	2	119.6595	6.765	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:N-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	C(CH3)2(NCN)(H)	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	C(CH3)2(NCN)(H)	121.1935	1.025	12	121.1935	1.051	12	121.1935	1.051	12	119.6595	6.765	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PCl)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PCl)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	115.7290	0.000	1	115.7290	0.000	1	115.3277	1.044	4	119.6595	6.765	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PMo)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PMo)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.3660	0.000	1	114.3660	0.000	1	115.3277	1.044	4	119.6595	6.765	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PN)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PN)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.5800	0.000	1	116.5800	0.000	1	115.3277	1.044	4	119.6595	6.765	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PV)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PV)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.6360	0.000	1	114.6360	0.000	1	115.3277	1.044	4	119.6595	6.765	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:B-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(BBC)	C(NBC)(H)3	C(NBC)(H)3	N(CH3)2(BBC)	C(NBC)(H)3	C(NBC)(H)3	111.4663	0.619	7	111.4663	0.384	7	111.7213	0.502	37	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:B-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(BBN)	C(NBC)(H)3	C(NBC)(H)3	N(CH3)2(BBN)	C(NBC)(H)3	C(NBC)(H)3	111.5574	0.704	20	111.5574	0.496	20	111.7213	0.502	37	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:B-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(BCN)	C(NBC)(H)3	C(NBC)(H)3	N(CH3)2(BCN)	C(NBC)(H)3	C(NBC)(H)3	111.8956	0.165	7	111.8956	0.027	7	111.7213	0.502	37	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:B-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(BCO)	C(NBC)(H)3	C(NBC)(H)3	N(CH3)2(BCO)	C(NBC)(H)3	C(NBC)(H)3	113.0020	0.182	3	113.0020	0.033	3	111.7213	0.502	37	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:C-1:H-1:H-1:	N-3:C-1:H-1:H-1:	N(CCHH)2(CSS)	C(NCC)(C)(H)2	C(NCC)(C)(H)2	N(CCHH)2(CSS)	C(NCC)(C)(H)2	C(NCC)(C)(H)2	117.4420	0.000	1	117.4420	0.000	1	117.4420	0.000	1	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:D-1:D-1:D-1:	N-3:D-1:D-1:D-1:	N(CD3)2(CNN)	C(NCC)(D)3	C(NCC)(D)3	N(CD3)2(CNN)	C(NCC)(D)3	C(NCC)(D)3	114.7475	0.533	6	114.7475	0.284	6	114.9876	0.640	7	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:D-1:D-1:D-1:	N-3:D-1:D-1:D-1:	N(CD3)2(CSS)	C(NCC)(D)3	C(NCC)(D)3	N(CD3)2(CSS)	C(NCC)(D)3	C(NCC)(D)3	116.4280	0.000	1	116.4280	0.000	1	114.9876	0.640	7	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCC)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCC)	C(NCC)(H)3	C(NCC)(H)3	115.5012	1.198	5	115.5012	1.436	5	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCH)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCH)	C(NCC)(H)3	C(NCC)(H)3	116.0818	0.986	77	116.0818	0.972	77	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCN)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCN)	C(NCC)(H)3	C(NCC)(H)3	114.8598	1.302	83	114.8598	1.695	83	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCO)	C(NCC)(H)3	C(NCC)(H)3	116.8444	3.125	309	116.8444	9.768	309	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCP)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCP)	C(NCC)(H)3	C(NCC)(H)3	106.3350	0.000	1	106.3350	0.000	1	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCS)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCS)	C(NCC)(H)3	C(NCC)(H)3	115.8039	0.994	12	115.8039	0.989	12	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCW)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCW)	C(NCC)(H)3	C(NCC)(H)3	113.0240	0.000	1	113.0240	0.000	1	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(H)3	116.9409	1.087	40	116.9409	1.181	40	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(H)3	117.4925	2.957	2351	117.4925	8.746	2351	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CHP)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CHP)	C(NCC)(H)3	C(NCC)(H)3	113.6410	0.075	2	113.6410	0.006	2	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CHS)	C(NCC)(H)3	C(NCC)(H)3	116.2580	0.395	6	116.2580	0.156	6	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(H)3	115.2312	1.209	510	115.2312	1.462	510	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(H)3	115.9008	3.239	79	115.9008	10.493	79	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CNP)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CNP)	C(NCC)(H)3	C(NCC)(H)3	111.4586	0.648	8	111.4586	0.420	8	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CNS)	C(NCC)(H)3	C(NCC)(H)3	115.3491	1.278	94	115.3491	1.632	94	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(COO)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(COO)	C(NCC)(H)3	C(NCC)(H)3	117.0359	1.002	19	117.0359	1.004	19	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(COS)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(COS)	C(NCC)(H)3	C(NCC)(H)3	116.5789	0.706	35	116.5789	0.499	35	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CPS)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CPS)	C(NCC)(H)3	C(NCC)(H)3	117.4520	0.000	1	117.4520	0.000	1	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CSS)	C(NCC)(H)3	C(NCC)(H)3	116.5238	1.328	59	116.5238	1.764	59	116.8866	7.874	3692	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:P-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(PNN)	C(NCP)(H)3	C(NCP)(H)3	N(CH3)2(PNN)	C(NCP)(H)3	C(NCP)(H)3	113.7065	0.609	2	113.7065	0.371	2	114.1717	0.834	3	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:P-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(POO)	C(NCP)(H)3	C(NCP)(H)3	N(CH3)2(POO)	C(NCP)(H)3	C(NCP)(H)3	115.1020	0.000	1	115.1020	0.000	1	114.1717	0.834	3	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:S-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(SNN)	C(NCS)(H)3	C(NCS)(H)3	N(CH3)2(SNN)	C(NCS)(H)3	C(NCS)(H)3	116.5995	1.336	2	116.5995	1.784	2	116.5995	1.784	2	116.8298	8.049	3742	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCO)	C(CHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCO)	C(CHH)(NCC)(H)2	C(NCC)(H)3	108.8390	0.000	1	108.8390	0.000	1	116.1245	6.935	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCO)	C(CNO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCO)	C(CNO)(NCC)(H)2	C(NCC)(H)3	115.8580	0.000	1	115.8580	0.000	1	116.1245	6.935	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCO)	C(CN[6]O)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCO)	C(CN[6]O)(NCC)(H)2	C(NCC)(H)3	119.2110	0.000	1	119.2110	0.000	1	116.1245	6.935	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CNN)	C(COO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CNN)	C(COO)(NCC)(H)2	C(NCC)(H)3	116.8730	0.838	5	116.8730	0.702	5	116.1245	6.935	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CNO)	C(CNO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CNO)	C(CNO)(NCC)(H)2	C(NCC)(H)3	116.6330	0.000	1	116.6330	0.000	1	116.1245	6.935	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CSS)	C(COO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CSS)	C(COO)(NCC)(H)2	C(NCC)(H)3	116.2315	0.883	2	116.2315	0.780	2	116.1245	6.935	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	115.4950	0.000	1	115.4950	0.000	1	115.8463	1.244	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	115.7610	0.000	1	115.7610	0.000	1	115.8463	1.244	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	115.6000	0.000	1	115.6000	0.000	1	115.8463	1.244	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	118.1820	0.000	1	118.1820	0.000	1	115.8463	1.244	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)(COS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)(COS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	116.8000	0.000	1	116.8000	0.000	1	115.8463	1.244	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	115.4118	0.975	6	115.4118	0.950	6	115.8463	1.244	11	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)(CH3)(CCO)	C(NCC)(NCH)(H)2	C(NCC)(H)3	N(CHHN)(CH3)(CCO)	C(NCC)(NCH)(H)2	C(NCC)(H)3	119.8225	0.029	2	119.8225	0.001	2	117.6686	1.657	14	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)(CH3)(CCO)	C(NCC)2(H)2	C(NCC)(H)3	N(CHHN)(CH3)(CCO)	C(NCC)2(H)2	C(NCC)(H)3	117.3096	0.987	12	117.3096	0.974	12	117.6686	1.657	14	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5a]HH)(CH3)(CHO)	C(N[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)3	N(CN[5a]HH)(CH3)(CHO)	C(N[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)3	119.4020	0.000	1	119.4020	0.000	1	118.9255	0.454	2	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5a]HH)(CH3)(CHO)	C(N[5a]N[5a]2)(NCC)(H)2	C(NCC)(H)3	N(CN[5a]HH)(CH3)(CHO)	C(N[5a]N[5a]2)(NCC)(H)2	C(NCC)(H)3	118.4490	0.000	1	118.4490	0.000	1	118.9255	0.454	2	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-3:	N-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)(CH3)(NOO)	C(NCN)2(H)2	C(NCN)(H)3	N(CHHN)(CH3)(NOO)	C(NCN)2(H)2	C(NCN)(H)3	121.8885	0.500	2	121.8885	0.250	2	121.8885	0.250	2	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-3:	N[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]2)(NCN)(H)2	C(NCN)(H)3	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]2)(NCN)(H)2	C(NCN)(H)3	124.3315	0.704	2	124.3315	0.495	2	123.5503	0.427	8	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-3:	N[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]N[5a])(NCN)(H)2	C(NCN)(H)3	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]N[5a])(NCN)(H)2	C(NCN)(H)3	123.2898	0.416	6	123.2898	0.173	6	123.5503	0.427	8	118.1056	10.131	48	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(NCC)(CC)(H)2	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(NCC)(CC)(H)2	116.7912	0.804	16	116.7912	0.647	16	116.7912	0.647	16	116.7912	0.647	16	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:B-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(BClFe)	C(C[6a]C[6a]2)(NBC)(H)2	C(C[6a]C[6a]2)(NBC)(H)2	N(CC[6a]HH)2(BClFe)	C(C[6a]C[6a]2)(NBC)(H)2	C(C[6a]C[6a]2)(NBC)(H)2	111.7080	0.014	2	111.7080	0.000	2	111.7080	0.000	2	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)2(CCO)	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	118.5500	0.000	1	118.5500	0.000	1	115.7942	3.401	5	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CSS)	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)2(CSS)	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	115.4183	1.211	3	115.4183	1.467	3	115.7942	3.401	5	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CSeN)	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)2(CSeN)	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	114.1660	0.000	1	114.1660	0.000	1	115.7942	3.401	5	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[5]HH)2(CHO)	C(C[5]N[5]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	N(CC[5]HH)2(CHO)	C(C[5]N[5]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	123.3880	0.000	1	123.3880	0.000	1	123.3880	0.000	1	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CNO)	C(C[5a]N[5a]2)(NCC)(H)2	C(C[5a]N[5a]2)(NCC)(H)2	N(CC[5a]HH)2(CNO)	C(C[5a]N[5a]2)(NCC)(H)2	C(C[5a]N[5a]2)(NCC)(H)2	120.3770	0.481	2	120.3770	0.231	2	119.3177	3.482	3	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	N(CC[5a]HH)2(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	117.1990	0.000	1	117.1990	0.000	1	119.3177	3.482	3	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(C[6]C[6]2)(NCC)(H)2	N(CC[5a]HH)(CC[6]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(C[6]C[6]2)(NCC)(H)2	115.0120	0.000	1	115.0120	0.000	1	115.0120	0.000	1	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	114.3690	0.000	1	114.3690	0.000	1	116.1510	1.422	7	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	115.9110	0.652	4	115.9110	0.426	4	116.1510	1.422	7	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	117.5220	0.304	2	117.5220	0.092	2	116.1510	1.422	7	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6]HH)2(CCO)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	N(CC[6]HH)2(CCO)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	119.4280	0.000	1	119.4280	0.000	1	119.4280	0.000	1	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCC)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCC)(NCC)(H)2	117.5715	0.767	2	117.5715	0.589	2	116.7687	2.030	31	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]O)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]O)(NCC)(H)2	115.2740	0.000	1	115.2740	0.000	1	116.7687	2.030	31	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(H)2	116.7060	1.444	27	116.7060	2.084	27	116.7687	2.030	31	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(H)2	118.3490	0.000	1	118.3490	0.000	1	116.7687	2.030	31	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(CNS)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)(CNS)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	114.7690	0.000	1	114.7690	0.000	1	114.7690	0.000	1	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	116.2050	0.574	3	116.2050	0.330	3	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	116.5686	1.046	12	116.5686	1.095	12	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCS)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCS)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	112.6110	0.000	1	112.6110	0.000	1	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[6,6]O)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[6,6]O)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	114.8440	0.000	1	114.8440	0.000	1	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[6]S)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[6]S)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	114.5310	0.000	1	114.5310	0.000	1	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1: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)2	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)2	116.8570	0.000	1	116.8570	0.000	1	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-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)(H)2	N(CC[6a]HH)2(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	115.3410	0.000	1	115.3410	0.000	1	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CGeSe)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CGeSe)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	112.8190	0.000	1	112.8190	0.000	1	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	115.1545	1.593	2	115.1545	2.538	2	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	116.3330	0.822	3	116.3330	0.675	3	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	114.5950	0.935	16	114.5950	0.874	16	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	116.0470	0.000	1	116.0470	0.000	1	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	115.6951	1.547	14	115.6951	2.392	14	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	115.9110	0.000	1	115.9110	0.000	1	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CSeC)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CSeC)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	114.5550	1.481	2	114.5550	2.192	2	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CSeH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CSeH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	116.1330	0.000	1	116.1330	0.000	1	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CSeSi)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CSeSi)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	113.0300	0.000	1	113.0300	0.000	1	115.4392	1.991	62	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CC[6a]HH)(CHHN)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NCH)(H)2	N(CC[6a]HH)(CHHN)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NCH)(H)2	119.4600	0.000	1	119.4600	0.000	1	119.4600	0.000	1	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	Se-3:N-3:H-1:H-1:	Se-3:N-3:H-1:H-1:	N(CSeHH)2(CCO)	C(SeFe2)(NCC)(H)2	C(SeFe2)(NCC)(H)2	N(CSeHH)2(CCO)	C(SeFe2)(NCC)(H)2	C(SeFe2)(NCC)(H)2	115.6542	0.531	5	115.6542	0.282	5	116.1189	0.710	8	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	Se-3:N-3:H-1:H-1:	Se-3:N-3:H-1:H-1:	N(CSeHH)2(COO)	C(SeFe2)(NCC)(H)2	C(SeFe2)(NCC)(H)2	N(CSeHH)2(COO)	C(SeFe2)(NCC)(H)2	C(SeFe2)(NCC)(H)2	116.8933	0.696	3	116.8933	0.484	3	116.1189	0.710	8	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[5]HH)2(NOO)	C(C[5]N[5]2)(NCN)(H)2	C(C[5]N[5]2)(NCN)(H)2	N(CC[5]HH)2(NOO)	C(C[5]N[5]2)(NCN)(H)2	C(C[5]N[5]2)(NCN)(H)2	121.5050	0.000	1	121.5050	0.000	1	121.5050	0.000	1	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	C(C[5a]N[5a]2)(NCN)(H)2	N(CC[5a]HH)2(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	C(C[5a]N[5a]2)(NCN)(H)2	123.6010	0.000	1	123.6010	0.000	1	123.6010	0.000	1	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	N-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CHHN)2(NOO)	C(NCN)2(H)2	C(NCN)2(H)2	N(CHHN)2(NOO)	C(NCN)2(H)2	C(NCN)2(H)2	121.8302	2.592	9	121.8302	6.716	9	121.8302	6.716	9	116.5153	6.147	134	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	C(CHHN)(NCC)(H)2	119.1402	0.329	5	119.1402	0.108	5	119.1402	0.108	5	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(H)2	115.9020	2.077	2	115.9020	4.316	2	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC3)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC3)(NCC)(H)2	116.1150	0.000	1	116.1150	0.000	1	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	117.6175	0.705	2	117.6175	0.497	2	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	117.5340	0.000	1	117.5340	0.000	1	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	116.6826	1.474	7	116.6826	2.174	7	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.9930	0.000	1	111.9930	0.000	1	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	117.7770	0.000	1	117.7770	0.000	1	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	114.9070	0.000	1	114.9070	0.000	1	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	115.7970	0.141	3	115.7970	0.020	3	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	115.9650	0.000	1	115.9650	0.000	1	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	114.5800	0.684	2	114.5800	0.469	2	116.1209	2.547	22	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(H)2	117.7540	0.000	1	117.7540	0.000	1	118.1040	1.725	3	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(H)2	119.5570	0.000	1	119.5570	0.000	1	118.1040	1.725	3	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]S[6]2C)(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]S[6]2C)(NCC)(H)2	117.0010	0.000	1	117.0010	0.000	1	118.1040	1.725	3	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:P-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(PNN)	C(C[6a]C[6a]2)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(CCHH)(PNN)	C(C[6a]C[6a]2)(NCP)(H)2	C(CHHN)(NCP)(H)2	117.3500	0.000	1	117.3500	0.000	1	117.3500	0.000	1	116.8394	3.342	31	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(COO)(NCC)(H)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(COO)(NCC)(H)	116.3940	0.790	3	116.3940	0.624	3	117.5555	2.381	6	117.5555	2.381	6	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(CNO)(NCC)(H)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(CNO)(NCC)(H)	118.7170	1.132	3	118.7170	1.282	3	117.5555	2.381	6	117.5555	2.381	6	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:3:3:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:C-3:N-3:	N(CC[6a]HH)(CC3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CCO)(COO)(NCC)	N(CC[6a]HH)(CC3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CCO)(COO)(NCC)	124.1550	0.000	1	124.1550	0.000	1	124.1550	0.000	1	124.1550	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CH3)(NCC)(H)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CH3)(NCC)(H)	117.2620	0.000	1	117.2620	0.000	1	118.9551	1.552	8	118.9551	1.552	8	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(CF3)(NCC)(H)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(CF3)(NCC)(H)	118.6422	0.719	4	118.6422	0.517	4	118.9551	1.552	8	118.9551	1.552	8	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CH3)(NCC)(H)	N(CC[6a]HH)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CH3)(NCC)(H)	120.7620	0.000	1	120.7620	0.000	1	118.9551	1.552	8	118.9551	1.552	8	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CC[6a]HH)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)2(NCC)(H)	120.5590	0.000	1	120.5590	0.000	1	118.9551	1.552	8	118.9551	1.552	8	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CC[6a]HH)(CCCH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)2(NCC)(H)	118.4890	0.000	1	118.4890	0.000	1	118.9551	1.552	8	118.9551	1.552	8	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	C(CH3)3(NCC)	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	C(CH3)3(NCC)	120.2643	0.767	10	120.2643	0.589	10	120.2241	0.577	14	119.9792	0.874	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(CCO)	C(COO)(NCC)(H)2	C(CH3)3(NCC)	N(CCHH)(CC3)(CCO)	C(COO)(NCC)(H)2	C(CH3)3(NCC)	120.1238	0.846	4	120.1238	0.716	4	120.2241	0.577	14	119.9792	0.874	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]HH)(CC3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)3(NCC)	N(CC[6a]HH)(CC3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)3(NCC)	119.2020	0.000	2	119.2020	0.000	2	119.1217	1.192	4	119.9792	0.874	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]HH)(CC3)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)3(NCC)	N(CC[6a]HH)(CC3)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)3(NCC)	119.0415	1.884	2	119.0415	3.551	2	119.1217	1.192	4	119.9792	0.874	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[5a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]CH)(CC[6a]HH)(CCO)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]CH)(CC[6a]HH)(CCO)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	117.1670	0.000	1	117.1670	0.000	1	117.1670	0.000	1	119.2138	8.732	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[5a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-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(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	116.4210	0.000	1	116.4210	0.000	1	116.4210	0.000	1	119.2138	8.732	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[5a]C[5a]2)(NCC)(H)2	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[5a]C[5a]2)(NCC)(H)2	121.4770	0.000	1	121.4770	0.000	1	121.4770	0.000	1	119.2138	8.732	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-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)(H)2	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)(H)2	115.2670	0.000	1	115.2670	0.000	1	115.2670	0.000	1	119.2138	8.732	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CNO)(NCC)(H)2	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CNO)(NCC)(H)2	118.6215	1.614	4	118.6215	2.607	4	119.1059	1.719	7	119.2138	8.732	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CNS)(NCC)(H)2	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CNS)(NCC)(H)2	119.7517	0.389	3	119.7517	0.152	3	119.1059	1.719	7	119.2138	8.732	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:1:	C-4:C-4:N-3:	C[5a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]CH)(CC[6a]HH)(NOO)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[5a]CH)(CC[6a]HH)(NOO)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C(C[6a]C[6a]2)(NCN)(H)2	126.4920	0.000	1	126.4920	0.000	1	126.4920	0.000	1	119.2138	8.732	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N(CC[6a]CH)2(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(COO)(NCC)(H)	N(CC[6a]CH)2(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(COO)(NCC)(H)	121.7780	0.000	1	121.7780	0.000	1	121.7780	0.000	1	121.7780	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CC[5]HH)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CC[5]HH)(NCC)(H)2	117.6420	0.000	1	117.6420	0.000	1	118.0950	0.273	3	118.4698	0.743	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[5a]HH)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[5a]HH)(NCC)(H)2	118.6660	0.000	1	118.6660	0.000	1	118.0950	0.273	3	118.4698	0.743	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CC[5,6]HH)(NCC)(H)2	N(CC[6a]CH)(CCHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CC[5,6]HH)(NCC)(H)2	117.9770	0.000	1	117.9770	0.000	1	118.0950	0.273	3	118.4698	0.743	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	C(CCHH)(NCC)(H)2	119.5940	0.000	1	119.5940	0.000	1	119.5940	0.000	1	118.4698	0.743	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	4:3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[5a]HH)(COO)(NCC)(H)	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[5a]HH)(COO)(NCC)(H)	120.8260	0.000	1	120.8260	0.000	1	120.8260	0.000	1	120.8260	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	4:4:3:1:	C-4:C-4:P-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]2H)(CCCH)(POO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCP)(H)	C(CH3)2(NCP)(H)	N(CC[6a]2H)(CCCH)(POO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCP)(H)	C(CH3)2(NCP)(H)	118.0320	0.202	2	118.0320	0.041	2	118.0320	0.041	2	118.0320	0.041	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:3:2:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:C-2:	N-3:H-1:H-1:H-1:	N(CC[6a]CC)(CH3)(COO)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	C(NCC)(H)3	N(CC[6a]CC)(CH3)(COO)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	C(NCC)(H)3	117.9630	0.502	2	117.9630	0.252	2	117.9630	0.252	2	117.9630	0.252	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:3:4:3:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N(CC[6a]2C)(CH3)(CNO)	C(C[6a]C[6a]2)2(CH3)(NCC)	C(NCC)(H)3	N(CC[6a]2C)(CH3)(CNO)	C(C[6a]C[6a]2)2(CH3)(NCC)	C(NCC)(H)3	118.6120	0.000	1	118.6120	0.000	1	118.6120	0.000	1	118.6120	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CN[5]O)(CCCH)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CN[5]O)(CCCH)(NCC)(H)	C(NCC)(H)3	117.2125	1.614	2	117.2125	2.606	2	117.2125	2.606	2	115.9386	5.027	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	C(NCC)(H)3	112.2500	0.000	1	112.2500	0.000	1	115.0893	6.046	3	115.9386	5.027	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CH3)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCC)(H)3	116.5090	0.000	2	116.5090	0.000	2	115.0893	6.046	3	115.9386	5.027	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[5a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[5a]CH)(CCHH)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C(CCH)(NCC)(H)2	N(CC[5a]CH)(CCHH)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C(CCH)(NCC)(H)2	118.2800	0.000	1	118.2800	0.000	1	118.2800	0.000	1	117.5495	2.901	30	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CNO)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CNO)(NCC)(H)2	117.7225	1.235	12	117.7225	1.526	12	117.7626	2.348	27	117.5495	2.901	30	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CNS)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CNS)(NCC)(H)2	117.5220	0.057	2	117.5220	0.003	2	117.7626	2.348	27	117.5495	2.901	30	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(COO)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(COO)(NCC)(H)2	119.3130	0.288	2	119.3130	0.083	2	117.7626	2.348	27	117.5495	2.901	30	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CNO)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CNO)(NCC)(H)2	118.2489	1.888	8	118.2489	3.564	8	117.7626	2.348	27	117.5495	2.901	30	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CNS)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CNS)(NCC)(H)2	115.8590	0.000	1	115.8590	0.000	1	117.7626	2.348	27	117.5495	2.901	30	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCS)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CNO)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCS)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CNO)(NCC)(H)2	115.3310	0.000	1	115.3310	0.000	1	117.7626	2.348	27	117.5495	2.901	30	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCS)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CN[6]O)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCS)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CN[6]O)(NCC)(H)2	116.0700	0.000	1	116.0700	0.000	1	117.7626	2.348	27	117.5495	2.901	30	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	114.3075	0.532	2	114.3075	0.284	2	114.3075	0.284	2	117.5495	2.901	30	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:2:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-2:H-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)(OH)(H)	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)(OH)(H)	116.7660	0.000	1	116.7660	0.000	1	116.7660	0.000	1	116.7660	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N(CC[6a]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)2(NCC)(H)	N(CC[6a]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)2(NCC)(H)	115.7135	0.235	2	115.7135	0.055	2	115.7135	0.055	2	115.7135	0.055	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(CC[6]O)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	N(CC[6a]CH)2(CC[6]O)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	116.0270	0.371	3	116.0270	0.138	3	116.0270	0.138	3	116.3900	0.348	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:4:3:1:	C-4:C-4:P-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(POO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)2(POO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	116.9345	0.361	2	116.9345	0.131	2	116.9345	0.131	2	116.3900	0.348	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	117.3730	0.074	2	117.3730	0.005	2	117.4534	0.966	7	117.4534	0.966	7	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	116.9535	1.713	2	116.9535	2.935	2	117.4534	0.966	7	117.4534	0.966	7	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CCHH)(NCC)(H)2	117.8403	0.973	3	117.8403	0.948	3	117.4534	0.966	7	117.4534	0.966	7	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CH3)2(NCC)(H)	114.9080	0.000	1	114.9080	0.000	1	114.9080	0.000	1	114.9080	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCC)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCC)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	117.1010	0.000	1	117.1010	0.000	1	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCH)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCH)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	116.1510	1.063	2	116.1510	1.131	2	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCO)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCO)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	116.6890	1.131	5	116.6890	1.279	5	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCO)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCO)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	117.8490	0.462	3	117.8490	0.214	3	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCO)	C(CH3)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCO)	C(CH3)(NCC)(H)2	C(NCC)(H)3	117.3640	0.963	2	117.3640	0.928	2	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCO)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCO)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	117.9690	0.000	1	117.9690	0.000	1	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCO)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCO)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	117.7280	0.000	1	117.7280	0.000	1	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CCS)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CCS)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	118.4670	0.737	2	118.4670	0.543	2	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CNN)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CNN)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	116.9063	1.001	3	116.9063	1.003	3	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CNO)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CNO)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	116.0195	0.233	2	116.0195	0.054	2	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CNP)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CNP)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	115.2675	0.134	2	115.2675	0.018	2	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CNS)	C(CCHO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CNS)	C(CCHO)(NCC)(H)2	C(NCC)(H)3	115.1630	0.000	1	115.1630	0.000	1	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CNS)	C(CH3)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CNS)	C(CH3)(NCC)(H)2	C(NCC)(H)3	113.6600	0.000	1	113.6600	0.000	1	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CNS)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CNS)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	115.9322	0.367	6	115.9322	0.134	6	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CNS)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CNS)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	115.5460	0.000	1	115.5460	0.000	1	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(COO)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	116.7587	0.198	3	116.7587	0.039	3	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(COO)	C(CCHO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(COO)	C(CCHO)(NCC)(H)2	C(NCC)(H)3	116.9373	1.188	3	116.9373	1.412	3	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(COO)	C(CC[5,5]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(COO)	C(CC[5,5]HH)(NCC)(H)2	C(NCC)(H)3	117.1260	0.000	1	117.1260	0.000	1	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(COO)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(COO)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	117.5487	0.340	4	117.5487	0.116	4	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CSS)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	115.0680	0.174	2	115.0680	0.030	2	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CSS)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CSS)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	116.8360	0.533	3	116.8360	0.285	3	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CSS)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	116.2727	0.592	6	116.2727	0.350	6	116.6127	1.147	55	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]HH)(CH3)(CSS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(NCC)(H)3	N(CC[5]HH)(CH3)(CSS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(NCC)(H)3	114.3750	0.000	1	114.3750	0.000	1	114.3750	0.000	1	116.5727	1.216	56	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CCHH)2(CCO)	C(CCCO)(NCC)(H)2	C(NCC)(CC)(H)2	N(CCHH)2(CCO)	C(CCCO)(NCC)(H)2	C(NCC)(CC)(H)2	116.8620	0.000	1	116.8620	0.000	1	116.5120	0.245	2	118.0676	3.151	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(NCC)(CC)(H)2	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(NCC)(CC)(H)2	116.1620	0.000	1	116.1620	0.000	1	116.5120	0.245	2	118.0676	3.151	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:O-2:H-1:H-1:	N(CCHH)(CHHO)(CCO)	C(CCHH)(NCC)(H)2	C(NCC)(OH)(H)2	N(CCHH)(CHHO)(CCO)	C(CCHH)(NCC)(H)2	C(NCC)(OH)(H)2	117.4160	0.000	1	117.4160	0.000	1	117.4160	0.000	1	118.0676	3.151	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:S-2:H-1:H-1:	N(CCHH)(CHHS)(COO)	C(CH3)(NCC)(H)2	C(NCC)(SFe)(H)2	N(CCHH)(CHHS)(COO)	C(CH3)(NCC)(H)2	C(NCC)(SFe)(H)2	119.9490	0.120	2	119.9490	0.014	2	119.9490	0.014	2	118.0676	3.151	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CC[5a]HH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)2(CCO)	C(CC[5a]HH)(NCC)(H)2	C(CCH)(NCC)(H)2	116.5390	0.283	2	116.5390	0.080	2	117.3583	2.220	38	117.2500	2.189	44	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CNO)(NCC)(H)2	117.5278	1.220	33	117.5278	1.489	33	117.3583	2.220	38	117.2500	2.189	44	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CHH)	C(CCHH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)2(CHH)	C(CCHH)(NCC)(H)2	C(CCH)(NCC)(H)2	111.8450	0.000	1	111.8450	0.000	1	117.3583	2.220	38	117.2500	2.189	44	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CNN)	C(CCHH)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)2(CNN)	C(CCHH)(NCC)(H)2	C(COO)(NCC)(H)2	117.6360	0.000	1	117.6360	0.000	1	117.3583	2.220	38	117.2500	2.189	44	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(COO)	C(CB[5]CH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)2(COO)	C(CB[5]CH)(NCC)(H)2	C(CCH)(NCC)(H)2	118.6400	0.000	1	118.6400	0.000	1	117.3583	2.220	38	117.2500	2.189	44	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(NCC)(H)2	C(CCH)(NCC)(H)2	117.8590	0.000	1	117.8590	0.000	1	117.8590	0.000	1	117.2500	2.189	44	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[5]C[5,6a]N[5]O)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[5]C[5,6a]N[5]O)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	117.1565	0.117	2	117.1565	0.014	2	116.3054	1.675	5	117.2500	2.189	44	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[5]C[5]O[5]H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[5]C[5]O[5]H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	116.2960	0.000	1	116.2960	0.000	1	116.3054	1.675	5	117.2500	2.189	44	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)(CNS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[5]HH)(CNS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	116.8380	0.000	1	116.8380	0.000	1	116.3054	1.675	5	117.2500	2.189	44	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)(CSS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[5]HH)(CSS)	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	114.0800	0.000	1	114.0800	0.000	1	116.3054	1.675	5	117.2500	2.189	44	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:B-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(BClN)	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	N(CCHH)2(BClN)	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	113.4820	0.000	1	113.4820	0.000	1	113.4820	0.000	1	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	113.4177	2.048	3	113.4177	4.193	3	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCH)	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CCH)	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	116.3207	0.545	3	116.3207	0.297	3	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.2943	1.245	16	117.2943	1.551	16	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	116.9600	0.000	1	116.9600	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.2934	1.344	26	115.2934	1.807	26	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CCHH)2(CCO)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	117.6470	1.994	4	117.6470	3.976	4	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	116.3446	2.070	5	116.3446	4.286	5	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CCHO)(NCC)(H)2	119.3920	0.000	1	119.3920	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	C(CHHO)(NCC)(H)2	117.6235	0.439	2	117.6235	0.193	2	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CCHN)(NCC)(H)2	C(CCHN)(NCC)(H)2	N(CCHH)2(CCO)	C(CCHN)(NCC)(H)2	C(CCHN)(NCC)(H)2	121.1430	0.000	1	121.1430	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CC[5]HH)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	N(CCHH)2(CCO)	C(CC[5]HH)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	119.8900	0.000	1	119.8900	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CC[6]HO)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CCO)	C(CC[6]HO)(NCC)(H)2	C(CCHH)(NCC)(H)2	118.7760	0.000	1	118.7760	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CC[6a]CC)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CCO)	C(CC[6a]CC)(NCC)(H)2	C(CCHH)(NCC)(H)2	118.9330	0.000	1	118.9330	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CC[6a]CH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CCO)	C(CC[6a]CH)(NCC)(H)2	C(CCHH)(NCC)(H)2	118.4217	1.313	3	118.4217	1.723	3	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	118.3204	0.775	5	118.3204	0.600	5	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.5248	0.903	70	116.5248	0.816	70	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CCO)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	117.1370	0.484	2	117.1370	0.234	2	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	116.4287	0.977	4	116.4287	0.955	4	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CN[6]HH)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CCO)	C(CN[6]HH)(NCC)(H)2	C(CH3)(NCC)(H)2	116.0850	0.000	1	116.0850	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CN[6]HH)(NCC)(H)2	C(CS[6]HH)(NCC)(H)2	N(CCHH)2(CCO)	C(CN[6]HH)(NCC)(H)2	C(CS[6]HH)(NCC)(H)2	118.7150	0.000	1	118.7150	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCS)	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CCS)	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(H)2	117.6288	0.728	6	117.6288	0.530	6	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CFeC)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CFeC)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	112.4540	0.000	1	112.4540	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CFeN)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CFeN)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	112.4390	0.000	1	112.4390	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHH)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CHH)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.7910	0.000	1	117.7910	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHN)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CHN)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	120.5000	0.000	1	120.5000	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.6731	3.721	18	117.6731	13.848	18	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CIrN)	C(CCHH)(NCC)(H)2	C(CC3)(NCC)(H)2	N(CCHH)2(CIrN)	C(CCHH)(NCC)(H)2	C(CC3)(NCC)(H)2	116.0580	1.160	2	116.0580	1.345	2	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CIrN)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CIrN)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	114.7700	0.000	1	114.7700	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CIrN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CIrN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	112.8490	0.000	1	112.8490	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNN)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CNN)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	118.7890	0.337	2	118.7890	0.113	2	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.9770	1.700	33	115.9770	2.889	33	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNO)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CCHH)2(CNO)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	116.7130	0.000	1	116.7130	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CNO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	116.5615	0.101	2	116.5615	0.010	2	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.2545	1.401	16	117.2545	1.962	16	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNO)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CNO)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	116.9410	0.000	1	116.9410	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNO)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CNO)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	118.7530	0.000	1	118.7530	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNO)	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CCHH)2(CNO)	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	116.6687	0.883	3	116.6687	0.780	3	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	116.3335	1.314	6	116.3335	1.728	6	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	115.9799	1.020	19	115.9799	1.041	19	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.0412	0.844	104	116.0412	0.712	104	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	C(CH3)(NCC)(H)2	114.9767	0.210	3	114.9767	0.044	3	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	115.2727	0.516	10	115.2727	0.267	10	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNS)	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CCHH)2(CNS)	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	115.5090	0.000	1	115.5090	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(COO)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CCHH)2(COO)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	117.3960	0.000	1	117.3960	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(COO)	C(CCCH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(COO)	C(CCCH)(NCC)(H)2	C(CCHH)(NCC)(H)2	118.4520	0.000	1	118.4520	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(COO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(COO)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	117.7998	0.606	5	117.7998	0.367	5	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(COO)	C(CCHH)(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CCHH)2(COO)	C(CCHH)(NCC)(H)2	C(CCHO)(NCC)(H)2	118.4960	0.000	1	118.4960	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	118.2588	0.835	33	118.2588	0.697	33	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(COO)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(COO)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	118.2065	0.115	2	118.2065	0.013	2	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(COO)	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CCHH)2(COO)	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	119.5190	0.000	1	119.5190	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(COS)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(COS)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.8260	0.000	1	115.8260	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSS)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CCHH)2(CSS)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	116.5164	1.694	5	116.5164	2.869	5	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	115.7416	1.077	22	115.7416	1.161	22	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(H)2	116.8030	0.000	1	116.8030	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	C(CHHO)(NCC)(H)2	115.9457	0.320	3	115.9457	0.103	3	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.4805	1.285	100	116.4805	1.652	100	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSS)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CSS)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	117.6890	0.000	1	117.6890	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(CH3)(NCC)(H)2	114.6290	0.000	1	114.6290	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	117.1371	2.286	8	117.1371	5.224	8	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSW)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CSW)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.8960	0.000	1	115.8960	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSe2)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CSe2)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.3880	0.115	2	115.3880	0.013	2	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSeC)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CSeC)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.6557	0.705	4	115.6557	0.496	4	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSeN)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CCHH)2(CSeN)	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	115.4150	0.000	1	115.4150	0.000	1	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSeN)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CSeN)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	115.2722	1.362	4	115.2722	1.854	4	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.2517	1.505	15	115.2517	2.265	15	116.4785	2.486	598	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[5,5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5,5]HH)(CCHH)(COO)	C(C[5,5]N[5,5]C[5]2)(NCC)(H)2	C(CC[5]HH)(NCC)(H)2	N(CC[5,5]HH)(CCHH)(COO)	C(C[5,5]N[5,5]C[5]2)(NCC)(H)2	C(CC[5]HH)(NCC)(H)2	117.3200	0.000	1	117.3200	0.000	1	117.3200	0.000	1	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5,5a]O[5]C)(NCC)(H)2	C(CC[5a]HH)(NCC)(H)2	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5,5a]O[5]C)(NCC)(H)2	C(CC[5a]HH)(NCC)(H)2	118.4400	0.000	1	118.4400	0.000	1	117.2299	1.976	9	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5,6a]C[5]C)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5,6a]C[5]C)(NCC)(H)2	C(CCHH)(NCC)(H)2	118.4030	0.000	1	118.4030	0.000	1	117.2299	1.976	9	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(NCC)(H)2	C(CMnCH)(NCC)(H)2	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(NCC)(H)2	C(CMnCH)(NCC)(H)2	115.2950	0.000	1	115.2950	0.000	1	117.2299	1.976	9	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(CCO)	C(C[5]O[5]2C)(NCC)(H)2	C(CCNN)(NCC)(H)2	N(CC[5]HH)(CCHH)(CCO)	C(C[5]O[5]2C)(NCC)(H)2	C(CCNN)(NCC)(H)2	117.7133	1.320	4	117.7133	1.744	4	117.2299	1.976	9	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(COO)	C(C[5]C[5]2Mn)(NCC)(H)2	C(CMnCH)(NCC)(H)2	N(CC[5]HH)(CCHH)(COO)	C(C[5]C[5]2Mn)(NCC)(H)2	C(CMnCH)(NCC)(H)2	116.3690	0.000	1	116.3690	0.000	1	117.2299	1.976	9	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(COO)	C(C[5]C[5]O[5]H)(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CC[5]HH)(CCHH)(COO)	C(C[5]C[5]O[5]H)(NCC)(H)2	C(CCHO)(NCC)(H)2	115.7090	0.000	1	115.7090	0.000	1	117.2299	1.976	9	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)(CCO)	C(C[6]C[6]O[6]H)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6]HH)(CCHH)(CCO)	C(C[6]C[6]O[6]H)(NCC)(H)2	C(CCHH)(NCC)(H)2	118.4880	0.000	1	118.4880	0.000	1	118.4595	0.002	2	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(NCC)(H)2	C(CCHH)(NCC)(H)2	118.4310	0.000	1	118.4310	0.000	1	118.4595	0.002	2	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.5580	0.449	3	115.5580	0.202	3	116.0142	0.870	6	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PNS)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PNS)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.8435	0.582	2	115.8435	0.339	2	116.0142	0.870	6	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(POO)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(POO)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	117.7240	0.000	1	117.7240	0.000	1	116.0142	0.870	6	116.4878	2.480	617	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(CCC)	C(CH3)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)(CCC)	C(CH3)(NCC)(H)2	C(CH3)2(NCC)(H)	116.9160	0.000	2	116.9160	0.000	2	117.8545	1.116	22	117.8545	1.116	22	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(NCC)(H)2	C(CH3)2(NCC)(H)	120.6730	0.000	1	120.6730	0.000	1	117.8545	1.116	22	117.8545	1.116	22	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(CHN)	C(CCHH)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)(CHN)	C(CCHH)(NCC)(H)2	C(CH3)2(NCC)(H)	118.1243	0.382	4	118.1243	0.146	4	117.8545	1.116	22	117.8545	1.116	22	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(CSS)	C(CH3)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)(CSS)	C(CH3)(NCC)(H)2	C(CH3)2(NCC)(H)	118.8625	0.322	2	118.8625	0.104	2	117.8545	1.116	22	117.8545	1.116	22	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(CSS)	C(CHHN)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)(CSS)	C(CHHN)(NCC)(H)2	C(CH3)2(NCC)(H)	119.3110	0.000	1	119.3110	0.000	1	117.8545	1.116	22	117.8545	1.116	22	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(CSS)	C(CHHO)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)(CSS)	C(CHHO)(NCC)(H)2	C(CH3)2(NCC)(H)	117.3967	0.753	12	117.3967	0.567	12	117.8545	1.116	22	117.8545	1.116	22	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:4:4:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(CCH)	C(CCHH)(NCC)(H)2	C(CH3)3(NCC)	N(CCHH)(CC3)(CCH)	C(CCHH)(NCC)(H)2	C(CH3)3(NCC)	117.5300	0.000	1	117.5300	0.000	1	119.9190	4.291	3	119.9190	4.291	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:4:4:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(CNO)	C(CN[5]HH)(NCC)(H)2	C(CH3)3(NCC)	N(CCHH)(CC3)(CNO)	C(CN[5]HH)(NCC)(H)2	C(CH3)3(NCC)	121.0090	0.000	1	121.0090	0.000	1	119.9190	4.291	3	119.9190	4.291	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:4:4:3:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(COO)	C(CC[6a]HH)(NCC)(H)2	C(CH3)3(NCC)	N(CCHH)(CC3)(COO)	C(CC[6a]HH)(NCC)(H)2	C(CH3)3(NCC)	121.2180	0.000	1	121.2180	0.000	1	119.9190	4.291	3	119.9190	4.291	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:2:1:	3:3:1:1:	C-4:C-4:C-3:	C[6]-4:N-3:C-2:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]CH)(CNO)	C(C[6]C[6]2H)(NCC)(CC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[6]CH)(CNO)	C(C[6]C[6]2H)(NCC)(CC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	119.1800	0.000	1	119.1800	0.000	1	119.1800	0.000	1	119.1800	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CC3)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CC3)(CNO)(NCC)(H)	C(NCC)(H)3	118.6540	0.000	1	118.6540	0.000	1	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CCCH)(CCH)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CCCH)(CCH)(NCC)(H)	C(NCC)(H)3	116.8390	0.000	1	116.8390	0.000	1	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(NCC)(H)3	118.3530	2.166	3	118.3530	4.693	3	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CCCH)(COO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CCCH)(COO)(NCC)(H)	C(NCC)(H)3	116.4020	1.543	2	116.4020	2.381	2	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(NCC)(H)3	117.0390	0.737	5	117.0390	0.544	5	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CCHH)(COO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CCHH)(COO)(NCC)(H)	C(NCC)(H)3	116.3995	0.199	2	116.3995	0.039	2	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]CC)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CC[6a]CC)(CNO)(NCC)(H)	C(NCC)(H)3	119.8790	0.000	1	119.8790	0.000	1	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(H)3	117.2910	1.124	2	117.2910	1.264	2	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C(NCC)(H)3	120.4375	0.241	2	120.4375	0.058	2	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COO)(NCC)(H)	C(NCC)(H)3	114.6140	0.000	1	114.6140	0.000	1	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COS)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COS)(NCC)(H)	C(NCC)(H)3	116.3680	0.000	1	116.3680	0.000	1	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CH3)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CH3)(CNO)(NCC)(H)	C(NCC)(H)3	116.8193	0.120	3	116.8193	0.014	3	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CHO)	C(CC3)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CHO)	C(CC3)(CNO)(NCC)(H)	C(NCC)(H)3	120.7060	0.000	1	120.7060	0.000	1	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CHO)	C(CCCH)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CHO)	C(CCCH)(CNO)(NCC)(H)	C(NCC)(H)3	119.7747	0.174	3	119.7747	0.030	3	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CHO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CHO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(H)3	118.3410	0.429	2	118.3410	0.184	2	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(H)3	119.7865	1.013	2	119.7865	1.027	2	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(COO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(COO)(NCC)(H)	C(NCC)(H)3	118.1170	0.313	2	118.1170	0.098	2	117.9601	2.781	34	117.9601	2.781	34	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CN[6]O)(NCC)(H)2	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CN[6]O)(NCC)(H)2	118.4490	0.000	1	118.4490	0.000	1	118.4490	0.000	1	119.7167	1.344	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CCH)(NCC)(H)2	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CCH)(NCC)(H)2	120.3505	0.527	2	120.3505	0.278	2	120.3505	0.278	2	119.7167	1.344	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(CCO)	C(CC3)(CNO)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CCCH)(CCHH)(CCO)	C(CC3)(CNO)(NCC)(H)	C(CCHH)(NCC)(H)2	118.7930	0.000	1	118.7930	0.000	1	119.5313	2.132	3	119.5313	2.132	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CCCH)(CCHH)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(CCHH)(NCC)(H)2	121.2130	0.000	1	121.2130	0.000	1	119.5313	2.132	3	119.5313	2.132	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(CCO)	C(CH3)(CCH)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CCCH)(CCHH)(CCO)	C(CH3)(CCH)(NCC)(H)	C(CCHH)(NCC)(H)2	118.5880	0.000	1	118.5880	0.000	1	119.5313	2.132	3	119.5313	2.132	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:3:1:	C-4:C-4:C-3:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CC[6]CH)(CCCH)(CCO)	C(C[6]C[6]2H)(CNO)(NCC)(H)	C(CC[6a]HH)(CNO)(NCC)(H)	N(CC[6]CH)(CCCH)(CCO)	C(C[6]C[6]2H)(CNO)(NCC)(H)	C(CC[6a]HH)(CNO)(NCC)(H)	117.3800	0.000	1	117.3800	0.000	1	117.3800	0.000	1	117.3800	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-3:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CNO)	C(CCCH)(CNO)(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CNO)	C(CCCH)(CNO)(NCC)(H)	C(CH3)2(NCC)(H)	117.7210	1.107	2	117.7210	1.226	2	117.7210	1.226	2	117.7210	1.226	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CCCH)(CCHO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CCCH)(CCHO)(NCC)(H)	C(NCC)(H)3	120.4170	0.000	1	120.4170	0.000	1	117.4390	1.926	11	117.5369	1.666	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(NCC)(H)3	116.9698	1.518	4	116.9698	2.304	4	117.4390	1.926	11	117.5369	1.666	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(COO)	C(CCHH)(CCHO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(COO)	C(CCHH)(CCHO)(NCC)(H)	C(NCC)(H)3	118.5470	0.000	1	118.5470	0.000	1	117.4390	1.926	11	117.5369	1.666	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)(CSS)	C(CH3)2(NCC)(H)	C(NCC)(H)3	116.9972	0.312	5	116.9972	0.098	5	117.4390	1.926	11	117.5369	1.666	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]CH)(CH3)(CCO)	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[5]CH)(CH3)(CCO)	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C(NCC)(H)3	118.2360	0.000	1	118.2360	0.000	1	118.2360	0.000	1	117.5369	1.666	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(POO)	C(CCHH)(CH3)(NCP)(H)	C(NCP)(H)3	N(CCCH)(CH3)(POO)	C(CCHH)(CH3)(NCP)(H)	C(NCP)(H)3	117.9150	0.000	1	117.9150	0.000	1	117.9150	0.000	1	117.5369	1.666	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CCCH)(CCHH)(CCO)	C(CC3)(CH3)(NCC)(H)	C(CNO)(NCC)(H)2	N(CCCH)(CCHH)(CCO)	C(CC3)(CH3)(NCC)(H)	C(CNO)(NCC)(H)2	119.6586	0.721	5	119.6586	0.520	5	119.4954	0.516	7	119.0843	2.549	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CCCH)(CCHH)(CCO)	C(CC3)(CH3)(NCC)(H)	C(COO)(NCC)(H)2	N(CCCH)(CCHH)(CCO)	C(CC3)(CH3)(NCC)(H)	C(COO)(NCC)(H)2	119.0875	0.740	2	119.0875	0.548	2	119.4954	0.516	7	119.0843	2.549	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(CCO)	C(CC[6a]CH)(CF3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CCCH)(CCO)	C(CC[6a]CH)(CF3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	114.9320	0.000	1	114.9320	0.000	1	116.4965	4.895	2	119.0843	2.549	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CCCH)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	118.0610	0.000	1	118.0610	0.000	1	116.4965	4.895	2	119.0843	2.549	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[5]-4:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[5]CH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(CH3)(NCC)(H)	C(CCH)(NCC)(H)2	N(CC[5]CH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(CH3)(NCC)(H)	C(CCH)(NCC)(H)2	119.8520	0.000	1	119.8520	0.000	1	120.2330	0.290	2	119.0843	2.549	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-3:	C[5]-4:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[5]CH)(CCHH)(COO)	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	C(CCH)(NCC)(H)2	N(CC[5]CH)(CCHH)(COO)	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	C(CCH)(NCC)(H)2	120.6140	0.000	1	120.6140	0.000	1	120.2330	0.290	2	119.0843	2.549	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(CCO)	C(CCHH)(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CCCH)(CCHH)(CCO)	C(CCHH)(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	118.5390	0.000	1	118.5390	0.000	1	119.4404	1.674	5	119.2283	0.941	9	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(CCO)	C(CHHO)(CH3)(NCC)(H)	C(CCCH)(NCC)(H)2	N(CCCH)(CCHH)(CCO)	C(CHHO)(CH3)(NCC)(H)	C(CCCH)(NCC)(H)2	119.6658	1.376	4	119.6658	1.894	4	119.4404	1.674	5	119.2283	0.941	9	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]CH)(CCHH)(COO)	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[5]CH)(CCHH)(COO)	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	C(CCHH)(NCC)(H)2	119.2425	0.115	2	119.2425	0.013	2	119.2425	0.013	2	119.2283	0.941	9	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2H)(CHHO)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2H)(CHHO)(NCC)(H)	C(CCHH)(NCC)(H)2	118.6840	0.054	2	118.6840	0.003	2	118.6840	0.003	2	119.2283	0.941	9	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:B-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(BBrP)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(CCCH)2(BBrP)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	112.4850	0.665	2	112.4850	0.442	2	115.1942	8.248	37	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:B-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(BCC)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(CCCH)2(BCC)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	114.7740	0.358	2	114.7740	0.128	2	115.1942	8.248	37	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:B-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(BClC)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(CCCH)2(BClC)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	112.9480	0.127	2	112.9480	0.016	2	115.1942	8.248	37	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:B-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(BHN)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(CCCH)2(BHN)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	116.8212	0.323	4	116.8212	0.104	4	115.1942	8.248	37	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:B-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(BHS)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(CCCH)2(BHS)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	115.5860	0.000	1	115.5860	0.000	1	115.1942	8.248	37	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:B-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(BNN)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(CCCH)2(BNN)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	114.5213	0.366	6	114.5213	0.134	6	115.1942	8.248	37	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:B-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(BNO)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(CCCH)2(BNO)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	115.2587	1.136	8	115.2587	1.291	8	115.1942	8.248	37	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:B-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(BNP)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(CCCH)2(BNP)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	119.7803	3.153	6	119.7803	9.944	6	115.1942	8.248	37	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:B-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(BPP)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(CCCH)2(BPP)	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	111.8368	0.913	6	111.8368	0.833	6	115.1942	8.248	37	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CBN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CBN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	121.0270	1.263	4	121.0270	1.595	4	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCC)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CCC)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	115.3350	0.000	1	115.3350	0.000	1	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.8769	0.656	8	117.8769	0.430	8	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CCN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	118.7852	3.541	4	118.7852	12.542	4	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.4121	0.799	33	117.4121	0.638	33	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCrN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CCrN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	115.8500	0.000	1	115.8500	0.000	1	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CHN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CHN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	116.2755	0.552	2	116.2755	0.305	2	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CHO)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CHO)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	119.0790	0.199	2	119.0790	0.040	2	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CNN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CNN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	115.5495	0.472	2	115.5495	0.222	2	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	116.7594	0.683	9	116.7594	0.467	9	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	115.5119	0.539	8	115.5119	0.291	8	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	118.0793	0.596	18	118.0793	0.355	18	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CPdC)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CPdC)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	120.0310	0.041	2	120.0310	0.002	2	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CPdH)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CPdH)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.1400	0.000	1	117.1400	0.000	1	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CRhC)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CRhC)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	118.4670	0.000	1	118.4670	0.000	1	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	115.3467	1.038	19	115.3467	1.078	19	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CSeN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CSeN)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	114.9370	0.000	1	114.9370	0.000	1	117.1759	2.759	116	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PCP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PCP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	115.3367	0.819	3	115.3367	0.671	3	115.7763	1.109	23	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PClN)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PClN)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.1030	0.000	1	116.1030	0.000	1	115.7763	1.109	23	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PClP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PClP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	117.0150	0.000	1	117.0150	0.000	1	115.7763	1.109	23	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PNO)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PNO)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.2918	0.514	4	116.2918	0.264	4	115.7763	1.109	23	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.7601	0.871	7	114.7601	0.758	7	115.7763	1.109	23	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PNS)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PNS)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.5105	0.909	4	116.5105	0.826	4	115.7763	1.109	23	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PPP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PPP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.8800	0.154	2	116.8800	0.024	2	115.7763	1.109	23	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PPW)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PPW)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	115.4370	0.000	1	115.4370	0.000	1	115.7763	1.109	23	116.5764	4.376	176	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:3:	4:4:4:3:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N(CC3)(CH3)(CCO)	C(CH3)3(NCC)	C(NCC)(H)3	N(CC3)(CH3)(CCO)	C(CH3)3(NCC)	C(NCC)(H)3	119.3910	0.000	1	119.3910	0.000	1	119.3910	0.000	1	119.3910	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	B[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[6]C[6]2Mg)(CH3)2	C(NB[6]C)(H)3	C(NB[6]C)(H)3	N(B[6]C[6]2Mg)(CH3)2	C(NB[6]C)(H)3	C(NB[6]C)(H)3	112.8290	0.000	1	112.8290	0.000	1	112.8290	0.000	1	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CAlNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CAlNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.8245	0.435	4	115.8245	0.190	4	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CDyHO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CDyHO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.6250	0.000	1	116.6250	0.000	1	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CDyNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CDyNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.2480	0.334	2	116.2480	0.111	2	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CErNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CErNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.9870	0.000	1	116.9870	0.000	1	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CGdNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CGdNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.6480	0.607	2	115.6480	0.368	2	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)3	C(NCC)(H)3	C(NCC)(H)3	N(CH3)3	C(NCC)(H)3	C(NCC)(H)3	119.8967	3.577	3	119.8967	12.793	3	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHPP)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CHPP)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	118.9567	1.013	3	118.9567	1.027	3	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CIrNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CIrNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.8670	0.000	1	116.8670	0.000	1	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CLiNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CLiNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.0697	0.421	4	115.0697	0.178	4	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CNNW)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CNNW)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.2520	0.000	1	116.2520	0.000	1	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CNNY)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CNNY)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.2707	1.361	3	115.2707	1.853	3	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CNdNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CNdNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.6940	0.272	3	115.6940	0.074	3	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CPuCO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CPuCO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.8918	0.871	5	116.8918	0.759	5	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSnNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CSnNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.0380	0.772	5	116.0380	0.596	5	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CTaNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CTaNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.1090	0.454	5	115.1090	0.206	5	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CTbHO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CTbHO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	117.2970	0.000	1	117.2970	0.000	1	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CTiNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CTiNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.7894	1.139	7	115.7894	1.296	7	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CTiNS)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CTiNS)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.7775	0.698	4	114.7775	0.487	4	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CZrNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CZrNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.8685	0.285	4	114.8685	0.081	4	116.1043	2.569	59	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:P-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(PN3)	C(NCP)(H)3	C(NCP)(H)3	N(CH3)2(PN3)	C(NCP)(H)3	C(NCP)(H)3	113.2914	0.677	11	113.2914	0.458	11	113.4023	0.564	12	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:P-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(PO3)	C(NCP)(H)3	C(NCP)(H)3	N(CH3)2(PO3)	C(NCP)(H)3	C(NCP)(H)3	114.6230	0.000	1	114.6230	0.000	1	113.4023	0.564	12	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2Mo)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2Mo)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	117.7415	0.436	2	117.7415	0.190	2	118.1424	1.835	5	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2Ru)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2Ru)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	116.7090	0.000	1	116.7090	0.000	1	118.1424	1.835	5	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2Zr)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2Zr)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	119.2600	1.509	2	119.2600	2.277	2	118.1424	1.835	5	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2Ir)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]2Ir)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	116.3430	0.000	1	116.3430	0.000	1	116.1983	0.048	3	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2Ru)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]2Ru)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	116.1260	0.253	2	116.1260	0.064	2	116.1983	0.048	3	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PBNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PBNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.8730	0.000	1	113.8730	0.000	1	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PCHW)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PCHW)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.5420	0.000	1	112.5420	0.000	1	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PCNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PCNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	114.7990	0.774	4	114.7990	0.599	4	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[5]CN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PC[5]CN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.6810	1.834	3	113.6810	3.364	3	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]BC)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PC[6a]BC)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.1050	0.000	1	113.1050	0.000	1	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PFeOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PFeOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	114.2283	0.509	3	114.2283	0.260	3	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PINN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PINN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	115.5890	2.696	4	115.5890	7.268	4	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.9387	1.357	59	113.9387	1.842	59	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PNNP)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PNNP)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.8340	0.769	2	112.8340	0.592	2	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PNNS)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PNNS)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	114.5248	0.611	4	114.5248	0.373	4	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PNOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PNOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	115.2875	0.110	2	115.2875	0.012	2	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PN[5]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PN[5]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.7863	1.861	3	113.7863	3.463	3	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PN[5a]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PN[5a]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	114.3114	0.426	9	114.3114	0.182	9	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PPdOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PPdOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.7465	0.897	2	112.7465	0.805	2	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PPtNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PPtNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.3890	0.875	2	113.3890	0.766	2	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PRhNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PRhNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.0830	0.000	1	113.0830	0.000	1	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PRhOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PRhOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.3590	1.830	6	113.3590	3.349	6	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PRuFF)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PRuFF)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.6560	0.000	1	113.6560	0.000	1	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PRuNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PRuNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.0555	0.388	2	112.0555	0.151	2	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PRuOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PRuOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.1760	0.000	1	113.1760	0.000	1	113.9472	1.872	111	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[4]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[4]N[4]2S)(CH3)2	C(NP[4]C)(H)3	C(NP[4]C)(H)3	N(P[4]N[4]2S)(CH3)2	C(NP[4]C)(H)3	C(NP[4]C)(H)3	113.8780	0.000	1	113.8780	0.000	1	113.8780	0.000	1	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[5,5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5,5]C[5,5,6]2Ni)(CH3)2	C(NP[5,5]C)(H)3	C(NP[5,5]C)(H)3	N(P[5,5]C[5,5,6]2Ni)(CH3)2	C(NP[5,5]C)(H)3	C(NP[5,5]C)(H)3	112.8275	0.409	2	112.8275	0.168	2	112.8275	0.168	2	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]C[5,5]C[5]Se)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]C[5,5]C[5]Se)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	114.3510	0.000	1	114.3510	0.000	1	113.5525	1.981	4	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	113.2863	1.596	3	113.2863	2.546	3	113.5525	1.981	4	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[6]C[6]2Fe)(CH3)2	C(NP[6]C)(H)3	C(NP[6]C)(H)3	N(P[6]C[6]2Fe)(CH3)2	C(NP[6]C)(H)3	C(NP[6]C)(H)3	114.0810	0.000	1	114.0810	0.000	1	114.0810	0.000	1	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SNNO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	N(SNNO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	116.2230	1.007	3	116.2230	1.015	3	117.0134	1.436	8	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	117.4876	1.120	5	117.4876	1.255	5	117.0134	1.436	8	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiC3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	N(SiC3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	113.1880	2.785	7	113.1880	7.757	7	112.7145	4.244	13	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiC[5]NN)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	N(SiC[5]NN)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	112.5195	0.371	2	112.5195	0.138	2	112.7145	4.244	13	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiN3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	N(SiN3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	111.9832	0.391	4	111.9832	0.153	4	112.7145	4.244	13	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si[4]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Si[4]N[4]2N)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	N(Si[4]N[4]2N)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	111.2210	0.000	1	111.2210	0.000	1	110.9963	0.046	3	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si[4]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Si[4]N[4]2Se)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	N(Si[4]N[4]2Se)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	110.7930	0.000	1	110.7930	0.000	1	110.9963	0.046	3	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si[4]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Si[4]N[4]2Te)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	N(Si[4]N[4]2Te)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	110.9750	0.000	1	110.9750	0.000	1	110.9963	0.046	3	114.5895	3.831	223	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:P-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(PNNO)(CH3)	C(C[6a]C[6a]2)(NCP)(H)2	C(NCP)(H)3	N(CC[6a]HH)(PNNO)(CH3)	C(C[6a]C[6a]2)(NCP)(H)2	C(NCP)(H)3	114.8857	0.827	9	114.8857	0.683	9	114.8857	0.683	9	114.8857	0.683	9	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	C-4:C-4:S-4:	C-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CCHH)2(SCOO)	C(COO)(NCS)(H)2	C(NCS)(CC)(H)2	N(CCHH)2(SCOO)	C(COO)(NCS)(H)2	C(NCS)(CC)(H)2	119.7500	0.000	1	119.7500	0.000	1	119.7500	0.000	1	119.7500	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(PNNO)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	N(CC[6a]HH)2(PNNO)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	114.9944	0.438	5	114.9944	0.192	5	115.1612	0.320	6	116.8058	4.599	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(PO3)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	N(CC[6a]HH)2(PO3)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	115.9950	0.000	1	115.9950	0.000	1	115.1612	0.320	6	116.8058	4.599	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[5]HH)2(SCOO)	C(C[5]N[5]2)(NCS)(H)2	C(C[5]N[5]2)(NCS)(H)2	N(CC[5]HH)2(SCOO)	C(C[5]N[5]2)(NCS)(H)2	C(C[5]N[5]2)(NCS)(H)2	120.1870	0.000	1	120.1870	0.000	1	120.1870	0.000	1	116.8058	4.599	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6]HH)2(SN[6]OO)	C(C[6]C[6]N[6])(NCS)(H)2	C(C[6]C[6]N[6])(NCS)(H)2	N(CC[6]HH)2(SN[6]OO)	C(C[6]C[6]N[6])(NCS)(H)2	C(C[6]C[6]N[6])(NCS)(H)2	120.0700	0.000	1	120.0700	0.000	1	120.0700	0.000	1	116.8058	4.599	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	C(C[6]C[6]N[6])(NCS)(H)2	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	C(C[6]C[6]N[6])(NCS)(H)2	118.0310	0.000	1	118.0310	0.000	1	118.0310	0.000	1	116.8058	4.599	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	117.8430	0.000	1	117.8430	0.000	1	117.8430	0.000	1	116.8058	4.599	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[5]C[5]2Os)(CCHH)2	C(NC[5]C)(CCH)(H)2	C(NC[5]C)(CCH)(H)2	N(C[5]C[5]2Os)(CCHH)2	C(NC[5]C)(CCH)(H)2	C(NC[5]C)(CCH)(H)2	119.9690	0.000	1	119.9690	0.000	1	119.9690	0.000	1	116.8058	4.599	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	P[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(P[6]N[6]2Cl)(CC[6a]HH)2	C(C[6a]C[6a]2)(NP[6]C)(H)2	C(C[6a]C[6a]2)(NP[6]C)(H)2	N(P[6]N[6]2Cl)(CC[6a]HH)2	C(C[6a]C[6a]2)(NP[6]C)(H)2	C(C[6a]C[6a]2)(NP[6]C)(H)2	115.7045	0.515	2	115.7045	0.266	2	115.7045	0.266	2	116.8058	4.599	13	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]2)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]2)(NCP)(H)2	C(CHHN)(NCP)(H)2	116.9020	1.983	2	116.9020	3.931	2	116.1517	2.092	4	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	115.1850	0.000	1	115.1850	0.000	1	116.1517	2.092	4	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(PN3)	C(C[6a]C[6a]2)(NCP)(H)2	C(CCHH)(NCP)(H)2	N(CC[6a]HH)(CCHH)(PN3)	C(C[6a]C[6a]2)(NCP)(H)2	C(CCHH)(NCP)(H)2	115.6180	0.000	1	115.6180	0.000	1	116.1517	2.092	4	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:P-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(PCoNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6]HH)(PCoNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	C(CHHN)(NCP)(H)2	117.8200	0.000	1	117.8200	0.000	1	117.6077	0.626	3	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:P-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(PNiNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6]HH)(PNiNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	C(CHHN)(NCP)(H)2	117.5015	1.088	2	117.5015	1.184	2	117.6077	0.626	3	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:P-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(PCoNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(PCoNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	119.0800	0.000	1	119.0800	0.000	1	117.4516	3.311	5	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:P-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(PNiNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(PNiNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	117.0445	1.819	4	117.0445	3.309	4	117.4516	3.311	5	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	C(CHHN)(NCS)(H)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	C(CHHN)(NCS)(H)2	118.9420	0.595	2	118.9420	0.354	2	118.6603	0.415	3	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	C(CHHO)(NCS)(H)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	C(CHHO)(NCS)(H)2	118.0970	0.000	1	118.0970	0.000	1	118.6603	0.415	3	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCHO)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCHO)(NCS)(H)2	117.8230	0.000	1	117.8230	0.000	1	117.8230	0.000	1	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[3]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	C(CCHH)(NCS)(H)2	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	C(CCHH)(NCS)(H)2	120.4710	0.000	1	120.4710	0.000	1	120.4710	0.000	1	117.5861	2.610	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(PNOO)	C(C[6a]C[6a]2)(NCP)(H)2	C(CH3)2(NCP)(H)	N(CC[6a]HH)(CCCH)(PNOO)	C(C[6a]C[6a]2)(NCP)(H)2	C(CH3)2(NCP)(H)	119.4170	0.000	1	119.4170	0.000	1	119.4170	0.000	1	120.1530	1.083	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(SCOO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCFH)(CCHH)(NCS)(H)	N(CC[6a]HH)(CCCH)(SCOO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCFH)(CCHH)(NCS)(H)	120.8890	0.000	1	120.8890	0.000	1	120.8890	0.000	1	120.1530	1.083	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:1:1:1:	C-4:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]2H)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)2(NCS)(H)	C(NCS)(H)3	N(CC[6a]2H)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)2(NCS)(H)	C(NCS)(H)3	119.6900	0.000	1	119.6900	0.000	1	119.6900	0.000	1	119.6900	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:C-4:S-4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[5a]C[6a]H)(CCHH)(SCOO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCS)(H)	C(CCH)(NCS)(H)2	N(CC[5a]C[6a]H)(CCHH)(SCOO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCS)(H)	C(CCH)(NCS)(H)2	119.1510	0.000	1	119.1510	0.000	1	119.1510	0.000	1	119.1510	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:3:1:	C-4:S-4:C-4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-3:C-3:N-3:H-1:	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	C(COO)2(NCS)(H)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	C(COO)2(NCS)(H)	117.9180	0.000	1	117.9180	0.000	1	117.9180	0.000	1	117.9180	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CC[5]HH)(NCS)(H)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CC[5]HH)(NCS)(H)2	120.8390	0.000	1	120.8390	0.000	1	120.8390	0.000	1	119.7990	0.960	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-3:N-3:H-1:	C[3]-4:N-3:H-1:H-1:	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	C(C[3]C[3]2H)(NCS)(H)2	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	C(C[3]C[3]2H)(NCS)(H)2	119.6650	0.000	1	119.6650	0.000	1	119.6650	0.000	1	119.7990	0.960	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]2H)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)2(NCS)(H)	C(CCHO)(NCS)(H)2	N(CC[6a]2H)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)2(NCS)(H)	C(CCHO)(NCS)(H)2	118.8930	0.000	1	118.8930	0.000	1	118.8930	0.000	1	119.7990	0.960	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:1:1:1:	P[5]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]N[5,5]2O)(CCHH)(CH3)	C(NP[5]C)(CCHH)(H)2	C(NP[5]C)(H)3	N(P[5]N[5,5]2O)(CCHH)(CH3)	C(NP[5]C)(CCHH)(H)2	C(NP[5]C)(H)3	114.8810	0.362	2	114.8810	0.131	2	115.9662	0.875	6	115.9662	0.875	6	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:1:1:1:	P[5]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]N[5]2O)(CCHH)(CH3)	C(NP[5]C)(CCHH)(H)2	C(NP[5]C)(H)3	N(P[5]N[5]2O)(CCHH)(CH3)	C(NP[5]C)(CCHH)(H)2	C(NP[5]C)(H)3	116.5088	0.487	4	116.5088	0.237	4	115.9662	0.875	6	115.9662	0.875	6	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	B[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(B[6]C[6]2Dy)(CCHH)2	C(NB[6]C)(CH3)(H)2	C(NB[6]C)(CH3)(H)2	N(B[6]C[6]2Dy)(CCHH)2	C(NB[6]C)(CH3)(H)2	C(NB[6]C)(CH3)(H)2	114.2560	0.000	1	114.2560	0.000	1	114.1352	0.746	5	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	B[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(B[6]C[6]2Er)(CCHH)2	C(NB[6]C)(CH3)(H)2	C(NB[6]C)(CH3)(H)2	N(B[6]C[6]2Er)(CCHH)2	C(NB[6]C)(CH3)(H)2	C(NB[6]C)(CH3)(H)2	114.7190	0.000	1	114.7190	0.000	1	114.1352	0.746	5	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	B[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(B[6]C[6]2Sc)(CCHH)2	C(NB[6]C)(CH3)(H)2	C(NB[6]C)(CH3)(H)2	N(B[6]C[6]2Sc)(CCHH)2	C(NB[6]C)(CH3)(H)2	C(NB[6]C)(CH3)(H)2	114.6170	0.000	1	114.6170	0.000	1	114.1352	0.746	5	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	B[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(B[6]C[6]2Y)(CCHH)2	C(NB[6]C)(CH3)(H)2	C(NB[6]C)(CH3)(H)2	N(B[6]C[6]2Y)(CCHH)2	C(NB[6]C)(CH3)(H)2	C(NB[6]C)(CH3)(H)2	113.5420	1.301	2	113.5420	1.693	2	114.1352	0.746	5	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C-4:C-4:Si-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	C(NSiC)(CH3)(H)2	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	C(NSiC)(CH3)(H)2	113.6130	0.000	1	113.6130	0.000	1	113.6130	0.000	1	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[3,3]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	C(NC[3,3]C)(CH3)(H)2	C(NC[3,3]C)(CH3)(H)2	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	C(NC[3,3]C)(CH3)(H)2	C(NC[3,3]C)(CH3)(H)2	118.8260	0.000	1	118.8260	0.000	1	118.8260	0.000	1	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[5]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5,6]C[5]Ti)(CCHH)2	C(NC[5]C)(CHHS)(H)2	C(NC[5]C)(CHHS)(H)2	N(C[5]C[5,6]C[5]Ti)(CCHH)2	C(NC[5]C)(CHHS)(H)2	C(NC[5]C)(CHHS)(H)2	116.0480	0.000	1	116.0480	0.000	1	116.0480	0.000	1	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	Ge[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(Ge[6]C[6]N[6]C)(CCHH)2	C(NGe[6]C)(CH3)(H)2	C(NGe[6]C)(CH3)(H)2	N(Ge[6]C[6]N[6]C)(CCHH)2	C(NGe[6]C)(CH3)(H)2	C(NGe[6]C)(CH3)(H)2	116.2940	0.000	1	116.2940	0.000	1	116.2940	0.000	1	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	P[5]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[5]N[5]O[5]O)(CCHH)2	C(NP[5]C)(CClHH)(H)2	C(NP[5]C)(CClHH)(H)2	N(P[5]N[5]O[5]O)(CCHH)2	C(NP[5]C)(CClHH)(H)2	C(NP[5]C)(CClHH)(H)2	117.4645	0.401	2	117.4645	0.161	2	117.4645	0.161	2	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	P[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[6]C[5,6]2O)(CCHH)2	C(NP[6]C)(CH3)(H)2	C(NP[6]C)(CH3)(H)2	N(P[6]C[5,6]2O)(CCHH)2	C(NP[6]C)(CH3)(H)2	C(NP[6]C)(CH3)(H)2	117.1670	0.000	1	117.1670	0.000	1	117.2048	0.493	4	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	P[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[6]N[6]O[6]O)(CCHH)2	C(NP[6]C)(CClHH)(H)2	C(NP[6]C)(CClHH)(H)2	N(P[6]N[6]O[6]O)(CCHH)2	C(NP[6]C)(CClHH)(H)2	C(NP[6]C)(CClHH)(H)2	118.1140	0.000	1	118.1140	0.000	1	117.2048	0.493	4	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	P[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[6]O[6]2O)(CCHH)2	C(NP[6]C)(CClHH)(H)2	C(NP[6]C)(CClHH)(H)2	N(P[6]O[6]2O)(CCHH)2	C(NP[6]C)(CClHH)(H)2	C(NP[6]C)(CClHH)(H)2	117.1370	0.000	1	117.1370	0.000	1	117.2048	0.493	4	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	P[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[6]O[6]2O)(CCHH)2	C(NP[6]C)(CH3)(H)2	C(NP[6]C)(CH3)(H)2	N(P[6]O[6]2O)(CCHH)2	C(NP[6]C)(CH3)(H)2	C(NP[6]C)(CH3)(H)2	116.4010	0.000	1	116.4010	0.000	1	117.2048	0.493	4	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	Si-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(SiCCN)(CCHH)2	C(NSiC)(CH3)(H)2	C(NSiC)(CH3)(H)2	N(SiCCN)(CCHH)2	C(NSiC)(CH3)(H)2	C(NSiC)(CH3)(H)2	113.9120	0.092	2	113.9120	0.008	2	113.9120	0.008	2	115.7076	3.322	17	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:P-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(PC[6a]2S)(CH3)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C(NCP)(H)3	N(CC[6a]CH)(PC[6a]2S)(CH3)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C(NCP)(H)3	117.9970	0.000	1	117.9970	0.000	1	117.9970	0.000	1	114.6640	10.745	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	P-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]2Pd)(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C(NCP)(H)3	N(PC[6a]2Pd)(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C(NCP)(H)3	112.9975	2.197	2	112.9975	4.827	2	112.9975	4.827	2	114.6640	10.745	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)3	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	N(CC[6a]CH)3	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	119.1003	0.508	3	119.1003	0.258	3	119.1003	0.258	3	117.9484	7.387	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:P-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(PC[6a]2O)	C(C[6a]C[6a]2)(CCHO)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)2(PC[6a]2O)	C(C[6a]C[6a]2)(CCHO)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	115.0640	0.000	1	115.0640	0.000	1	117.5164	9.698	8	117.9484	7.387	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:P-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(PIrOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)2(PIrOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	115.4250	0.000	1	115.4250	0.000	1	117.5164	9.698	8	117.9484	7.387	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:P-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(PIrOO)	C(C[6a]C[6a]2)(CIrHH)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)2(PIrOO)	C(C[6a]C[6a]2)(CIrHH)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	118.2510	0.000	1	118.2510	0.000	1	117.5164	9.698	8	117.9484	7.387	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:P-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(PNiOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)2(PNiOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	122.0130	0.000	1	122.0130	0.000	1	117.5164	9.698	8	117.9484	7.387	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:P-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(PRhOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)2(PRhOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	117.3445	3.494	4	117.3445	12.206	4	117.5164	9.698	8	117.9484	7.387	11	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:4:1:	C[5]-4:C-4:C-4:	N-3:C-4:B-3:H-1:	N-3:C-4:C-4:H-1:	N(C[5]C[5]2C)(CBCH)(CCCH)	C(NC[5]C)(CCCH)(BCN)(H)	C(NC[5]C)(CH3)2(H)	N(C[5]C[5]2C)(CBCH)(CCCH)	C(NC[5]C)(CCCH)(BCN)(H)	C(NC[5]C)(CH3)2(H)	116.6110	0.000	1	116.6110	0.000	1	116.6110	0.000	1	116.8795	0.144	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:4:1:	P[4]-4:C-4:C-4:	N-3:C-4:C-3:H-1:	N-3:C-4:C-4:H-1:	N(P[4]C[4,6a]2O)(CCCH)2	C(NP[4]C)(CH3)(CHH)(H)	C(NP[4]C)(CH3)2(H)	N(P[4]C[4,6a]2O)(CCCH)2	C(NP[4]C)(CH3)(CHH)(H)	C(NP[4]C)(CH3)2(H)	117.1480	0.000	1	117.1480	0.000	1	117.1480	0.000	1	116.8795	0.144	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-4:N-3:H-1:H-1:	N(CC[6a]CH)(CHHN)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NNiCH)(NCC)(H)2	N(CC[6a]CH)(CHHN)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NNiCH)(NCC)(H)2	119.3350	0.168	2	119.3350	0.028	2	119.3350	0.028	2	120.3780	3.278	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCHS)(NCS)(H)	C(CCHH)(NCS)(H)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCHS)(NCS)(H)	C(CCHH)(NCS)(H)2	122.4640	0.000	1	122.4640	0.000	1	122.4640	0.000	1	120.3780	3.278	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[3,3]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[3,3]Ge[3,3,5]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	N(B[3,3]Ge[3,3,5]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	114.5140	0.000	1	114.5140	0.000	1	114.9180	0.326	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[3,3]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[3,3]Ge[3,3]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	N(B[3,3]Ge[3,3]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	115.3220	0.000	1	115.3220	0.000	1	114.9180	0.326	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[4]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[4]P[4]2Pd)(CCCH)2	C(NB[4]C)(CH3)2(H)	C(NB[4]C)(CH3)2(H)	N(B[4]P[4]2Pd)(CCCH)2	C(NB[4]C)(CH3)2(H)	C(NB[4]C)(CH3)2(H)	114.5480	0.000	1	114.5480	0.000	1	114.7020	0.047	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[4]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[4]P[4]2Pt)(CCCH)2	C(NB[4]C)(CH3)2(H)	C(NB[4]C)(CH3)2(H)	N(B[4]P[4]2Pt)(CCCH)2	C(NB[4]C)(CH3)2(H)	C(NB[4]C)(CH3)2(H)	114.8560	0.000	1	114.8560	0.000	1	114.7020	0.047	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[5]C[5,6]N[5]Ru)(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	N(B[5]C[5,6]N[5]Ru)(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	115.3150	0.000	1	115.3150	0.000	1	115.3150	0.000	1	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[6]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[6]C[5,6]C[6]H)(CCCH)2	C(NB[6]C)(CH3)2(H)	C(NB[6]C)(CH3)2(H)	N(B[6]C[5,6]C[6]H)(CCCH)2	C(NB[6]C)(CH3)2(H)	C(NB[6]C)(CH3)2(H)	115.5250	0.000	1	115.5250	0.000	1	114.9035	0.773	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[6]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[6]C[6]2Cr)(CCCH)2	C(NB[6]C)(CH3)2(H)	C(NB[6]C)(CH3)2(H)	N(B[6]C[6]2Cr)(CCCH)2	C(NB[6]C)(CH3)2(H)	C(NB[6]C)(CH3)2(H)	114.2820	0.000	1	114.2820	0.000	1	114.9035	0.773	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	C[3]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[3]C[3]2C)(CCCH)2	C(NC[3]C)(CH3)2(H)	C(NC[3]C)(CH3)2(H)	N(C[3]C[3]2C)(CCCH)2	C(NC[3]C)(CH3)2(H)	C(NC[3]C)(CH3)2(H)	123.8160	0.000	1	123.8160	0.000	1	123.8160	0.000	1	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	C[4]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[4]C[4]2H)(CCCH)2	C(NC[4]C)(CH3)2(H)	C(NC[4]C)(CH3)2(H)	N(C[4]C[4]2H)(CCCH)2	C(NC[4]C)(CH3)2(H)	C(NC[4]C)(CH3)2(H)	119.0530	0.000	1	119.0530	0.000	1	119.0530	0.000	1	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	C[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[5]B[5]N[5]H)(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	N(C[5]B[5]N[5]H)(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	123.2750	0.000	1	123.2750	0.000	1	118.8415	39.312	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	C[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[5]C[5]O[5]C)(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	N(C[5]C[5]O[5]C)(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	114.4080	0.000	1	114.4080	0.000	1	118.8415	39.312	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	Ge-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(GeC[6a]FN)(CCCH)2	C(NGeC)(CH3)2(H)	C(NGeC)(CH3)2(H)	N(GeC[6a]FN)(CCCH)2	C(NGeC)(CH3)2(H)	C(NGeC)(CH3)2(H)	115.3525	0.151	2	115.3525	0.023	2	115.3525	0.023	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	P[3]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(P[3]C[3]2Fe)(CCCH)2	C(NP[3]C)(CH3)2(H)	C(NP[3]C)(CH3)2(H)	N(P[3]C[3]2Fe)(CCCH)2	C(NP[3]C)(CH3)2(H)	C(NP[3]C)(CH3)2(H)	114.8650	0.000	1	114.8650	0.000	1	114.8650	0.000	1	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	P[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(P[5]C[5,6a]S[5]O)(CCCH)2	C(NP[5]C)(CH3)2(H)	C(NP[5]C)(CH3)2(H)	N(P[5]C[5,6a]S[5]O)(CCCH)2	C(NP[5]C)(CH3)2(H)	C(NP[5]C)(CH3)2(H)	117.8530	0.000	1	117.8530	0.000	1	117.6665	0.070	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	P[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(P[5]C[5]2N)(CCCH)2	C(NP[5]C)(CH3)2(H)	C(NP[5]C)(CH3)2(H)	N(P[5]C[5]2N)(CCCH)2	C(NP[5]C)(CH3)2(H)	C(NP[5]C)(CH3)2(H)	117.4800	0.000	1	117.4800	0.000	1	117.6665	0.070	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	Si[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(Si[5]N[5]2Li)(CCCH)2	C(NSi[5]C)(CH3)2(H)	C(NSi[5]C)(CH3)2(H)	N(Si[5]N[5]2Li)(CCCH)2	C(NSi[5]C)(CH3)2(H)	C(NSi[5]C)(CH3)2(H)	115.2190	0.585	2	115.2190	0.343	2	115.2190	0.343	2	116.4586	8.303	18	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHfNO)(CCHH)(CH3)	C(CH3)(NCC)(H)2	C(NCC)(H)3	N(CHfNO)(CCHH)(CH3)	C(CH3)(NCC)(H)2	C(NCC)(H)3	113.8860	0.000	1	113.8860	0.000	1	113.8860	0.000	1	115.2622	2.318	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(PN3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	N(CCHH)(CH3)(PN3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	115.7710	0.875	10	115.7710	0.765	10	115.7710	0.765	10	115.2622	2.318	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:P-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(PHNN)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	N(CCHH)(PHNN)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	114.8340	0.000	1	114.8340	0.000	1	113.3795	4.231	2	115.2622	2.318	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:P-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(PNNO)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	N(CCHH)(PNNO)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	111.9250	0.000	1	111.9250	0.000	1	113.3795	4.231	2	115.2622	2.318	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PNiCC)(CCHH)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	N(PNiCC)(CCHH)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	111.9420	0.000	1	111.9420	0.000	1	115.0298	2.518	6	115.2622	2.318	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PNiNN)(CCHH)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	N(PNiNN)(CCHH)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	115.6474	0.536	5	115.6474	0.287	5	115.0298	2.518	6	115.2622	2.318	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CCHO)(NCS)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CCHH)(CH3)	C(CCHO)(NCS)(H)2	C(NCS)(H)3	118.1890	0.000	1	118.1890	0.000	1	118.1890	0.000	1	115.2622	2.318	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	Si-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiC[5]CC)(CCHH)(CH3)	C(CCHH)(NSiC)(H)2	C(NSiC)(H)3	N(SiC[5]CC)(CCHH)(CH3)	C(CCHH)(NSiC)(H)2	C(NSiC)(H)3	113.7830	0.000	1	113.7830	0.000	1	113.7830	0.000	1	115.2622	2.318	21	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:P-3:H-1:H-1:	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(NCC)(PCC)(H)2	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(NCC)(PCC)(H)2	118.1790	0.697	2	118.1790	0.486	2	118.1790	0.486	2	117.4065	1.013	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCH)(NCS)(H)2	116.3460	0.000	1	116.3460	0.000	1	116.6340	0.166	2	117.4065	1.013	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CPtCH)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CPtCH)(NCS)(H)2	C(CCH)(NCS)(H)2	116.9220	0.000	1	116.9220	0.000	1	116.6340	0.166	2	117.4065	1.013	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CAlNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CAlNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.4190	2.304	3	117.4190	5.311	3	119.4917	1.209	113	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	121.3780	0.000	1	121.3780	0.000	1	119.4917	1.209	113	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNNY)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CNNY)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.8850	0.000	1	117.8850	0.000	1	119.4917	1.209	113	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSSV)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CSSV)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.4420	0.000	1	116.4420	0.000	1	119.4917	1.209	113	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	119.6895	0.797	99	119.6895	0.635	99	119.4917	1.209	113	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CIrNN)(CCHH)2	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CIrNN)(CCHH)2	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	118.8090	0.191	2	118.8090	0.036	2	119.4917	1.209	113	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CIrNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CIrNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	118.7267	1.455	3	118.7267	2.116	3	119.4917	1.209	113	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CPdNS)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CPdNS)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	114.9910	0.000	1	114.9910	0.000	1	119.4917	1.209	113	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CRhOO)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CRhOO)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	118.5070	0.000	1	118.5070	0.000	1	119.4917	1.209	113	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CZnNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CZnNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	118.0380	0.000	1	118.0380	0.000	1	119.4917	1.209	113	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CC[6a]CH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	N(CC[6a]CH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	118.3950	0.000	1	118.3950	0.000	1	118.3950	0.000	1	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PCHW)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PCHW)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.0655	0.091	2	116.0655	0.008	2	115.5931	1.067	60	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PCNN)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PCNN)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.4702	0.832	8	115.4702	0.692	8	115.5931	1.067	60	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PHNN)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CCHH)2(PHNN)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	115.6244	0.906	14	115.6244	0.821	14	115.5931	1.067	60	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PINN)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CCHH)2(PINN)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	116.3860	0.000	1	116.3860	0.000	1	115.5931	1.067	60	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PINN)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PINN)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.4393	2.296	3	116.4393	5.271	3	115.5931	1.067	60	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PN3)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CCHH)2(PN3)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	115.9912	1.068	15	115.9912	1.141	15	115.5931	1.067	60	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PN3)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PN3)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	114.7213	0.421	14	114.7213	0.177	14	115.5931	1.067	60	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PNNO)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PNNO)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.4267	0.251	3	116.4267	0.063	3	115.5931	1.067	60	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(SCOO)	C(CCHI)(NCS)(H)2	C(CCHI)(NCS)(H)2	N(CCHH)2(SCOO)	C(CCHI)(NCS)(H)2	C(CCHI)(NCS)(H)2	120.3905	0.242	4	120.3905	0.059	4	120.1540	0.324	5	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(SNOO)	C(CClHH)(NCS)(H)2	C(CClHH)(NCS)(H)2	N(CCHH)2(SNOO)	C(CClHH)(NCS)(H)2	C(CClHH)(NCS)(H)2	119.2080	0.000	1	119.2080	0.000	1	120.1540	0.324	5	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]2B)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]2B)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.8040	0.000	1	116.8040	0.000	1	116.2855	0.555	10	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]CrP)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]CrP)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.7060	0.000	1	116.7060	0.000	1	116.2855	0.555	10	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]FeC)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]FeC)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.7475	0.407	2	115.7475	0.165	2	116.2855	0.555	10	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]PdO)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]PdO)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	117.3660	0.000	1	117.3660	0.000	1	116.2855	0.555	10	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[6a]Fe2)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[6a]Fe2)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.6510	0.000	1	116.6510	0.000	1	116.2855	0.555	10	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PCoOO)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PCoOO)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.1110	0.000	1	116.1110	0.000	1	116.2855	0.555	10	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PPdNO)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PPdNO)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.4785	0.293	2	116.4785	0.086	2	116.2855	0.555	10	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PZnBN)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PZnBN)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	114.7650	0.000	1	114.7650	0.000	1	116.2855	0.555	10	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCHH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCHH)(NCS)(H)2	118.3440	1.184	2	118.3440	1.401	2	118.4984	0.912	7	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CH3)(NCS)(H)2	C(CH3)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CH3)(NCS)(H)2	C(CH3)(NCS)(H)2	117.3830	0.000	1	117.3830	0.000	1	118.4984	0.912	7	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	C(CHHN)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	C(CHHN)(NCS)(H)2	119.0090	0.000	1	119.0090	0.000	1	118.4984	0.912	7	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	C(CHHO)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	C(CHHO)(NCS)(H)2	118.5250	1.332	2	118.5250	1.775	2	118.4984	0.912	7	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CN[5]HH)(NCS)(H)2	C(CN[5]HH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CN[5]HH)(NCS)(H)2	C(CN[5]HH)(NCS)(H)2	119.3590	0.000	1	119.3590	0.000	1	118.4984	0.912	7	118.1105	4.416	196	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCHH)	C(CHHN)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)2(CCHH)	C(CHHN)(NCC)(H)2	C(CH3)2(NCC)(H)	120.0455	1.879	2	120.0455	3.530	2	120.0455	3.530	2	118.3666	3.269	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(PNiNN)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	C(CH3)2(NCP)(H)	N(PNiNN)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	C(CH3)2(NCP)(H)	117.2473	0.275	3	117.2473	0.076	3	117.2473	0.076	3	118.3666	3.269	5	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	C-4:S-4:C-4:	C[6]-4:C[6a]-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(NCS)(H)	C(NCS)(H)3	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(NCS)(H)	C(NCS)(H)3	118.5090	0.000	1	118.5090	0.000	1	118.5090	0.000	1	118.6440	0.036	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCCH)(CH3)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	C(NCS)(H)3	N(SC[6a]OO)(CCCH)(CH3)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	C(NCS)(H)3	118.7790	0.000	1	118.7790	0.000	1	118.7790	0.000	1	118.6440	0.036	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:2:1:1:	C-4:C-4:S-4:	C-4:C-3:N-3:H-1:	N-3:C-2:H-1:H-1:	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	C(NCS)(CC)(H)2	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	C(NCS)(CC)(H)2	118.8770	0.000	1	118.8770	0.000	1	118.8770	0.000	1	118.8770	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HO)(CCH)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HO)(CCH)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	114.1840	0.000	1	114.1840	0.000	1	114.1840	0.000	1	118.7677	12.860	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[5]-4:C[6a]-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(NCS)(H)	C(CCH)(NCS)(H)2	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(NCS)(H)	C(CCH)(NCS)(H)2	122.9450	0.000	1	122.9450	0.000	1	122.9450	0.000	1	118.7677	12.860	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	C(CCH)(NCS)(H)2	119.1100	0.000	1	119.1100	0.000	1	118.9710	0.039	2	118.7677	12.860	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(COO)(NCS)(H)	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(COO)(NCS)(H)	C(CCH)(NCS)(H)2	118.8320	0.000	1	118.8320	0.000	1	118.9710	0.039	2	118.7677	12.860	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHO)(COO)(NCS)(H)	C(CBrCC)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHO)(COO)(NCS)(H)	C(CBrCC)(NCS)(H)2	120.9750	0.557	2	120.9750	0.310	2	120.9750	0.310	2	120.9750	0.310	2	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	4:3:3:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-4:C-3:N-3:H-1:	N(SC[6a]OO)(CCCH)2	C(CCHH)(COO)(NCS)(H)	C(CCHH)(COO)(NCS)(H)	N(SC[6a]OO)(CCCH)2	C(CCHH)(COO)(NCS)(H)	C(CCHH)(COO)(NCS)(H)	119.7270	0.000	1	119.7270	0.000	1	119.7270	0.000	1	119.7270	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PCrOO)(CCCH)2	C(CH3)(CHH)(NCP)(H)	C(CH3)2(NCP)(H)	N(PCrOO)(CCCH)2	C(CH3)(CHH)(NCP)(H)	C(CH3)2(NCP)(H)	123.1580	0.000	1	123.1580	0.000	1	123.1580	0.000	1	123.1580	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:P-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CHPP)(CH3)2	C(PC[6a]2O)2(NCC)(H)	C(NCC)(H)3	N(CHPP)(CH3)2	C(PC[6a]2O)2(NCC)(H)	C(NCC)(H)3	119.7080	0.413	6	119.7080	0.170	6	119.7080	0.170	6	118.4580	2.713	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]2B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	N(PC[6a]2B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	117.3485	2.104	2	117.3485	4.425	2	117.5780	2.862	4	118.4580	2.713	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]2Ru)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	N(PC[6a]2Ru)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	119.2130	0.000	1	119.2130	0.000	1	117.5780	2.862	4	118.4580	2.713	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]C[5]B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	N(PC[6a]C[5]B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	116.4020	0.000	1	116.4020	0.000	1	117.5780	2.862	4	118.4580	2.713	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	P-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6]2Pd)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCP)(H)	C(NCP)(H)3	N(PC[6]2Pd)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCP)(H)	C(NCP)(H)3	116.5450	0.000	1	116.5450	0.000	1	116.4680	0.012	2	118.4580	2.713	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	P-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]2Pd)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCP)(H)	C(NCP)(H)3	N(PC[6a]2Pd)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCP)(H)	C(NCP)(H)3	116.3910	0.000	1	116.3910	0.000	1	116.4680	0.012	2	118.4580	2.713	12	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:2:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:C-2:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CCHH)(NCS)(H)	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CCHH)(NCS)(H)	C(NCS)(CC)(H)2	120.1050	0.000	1	120.1050	0.000	1	120.1050	0.000	1	120.1050	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CCHH)(NCS)(H)	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CCHH)(NCS)(H)	C(CCH)(NCS)(H)2	121.5140	0.000	1	121.5140	0.000	1	122.3930	0.608	3	121.5952	2.951	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	C(CCH)(NCS)(H)2	122.8325	0.238	2	122.8325	0.057	2	122.3930	0.608	3	121.5952	2.951	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	C(CCH)(NCS)(H)2	119.2020	0.000	1	119.2020	0.000	1	119.2020	0.000	1	121.5952	2.951	4	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:4:3:1:	C-4:C-4:P-4:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6]CH)(PPdOO)	C(C[6]C[6]2Pd)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)(CC[6]CH)(PPdOO)	C(C[6]C[6]2Pd)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	118.1790	0.973	2	118.1790	0.947	2	117.8130	0.875	3	117.8130	0.875	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:4:3:1:	C-4:C-4:P-4:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6]CH)(PRuOO)	C(C[6]C[6]2Ru)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)(CC[6]CH)(PRuOO)	C(C[6]C[6]2Ru)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	117.0810	0.000	1	117.0810	0.000	1	117.8130	0.875	3	117.8130	0.875	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCCH)(CHHN)(NCS)(H)	C(CHHN)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCCH)(CHHN)(NCS)(H)	C(CHHN)(NCS)(H)2	120.5355	0.138	2	120.5355	0.019	2	120.1210	0.525	3	120.1210	0.525	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(CH3)(NCS)(H)	C(CCHH)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(CH3)(NCS)(H)	C(CCHH)(NCS)(H)2	119.2920	0.000	1	119.2920	0.000	1	120.1210	0.525	3	120.1210	0.525	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	B-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[5]2Fe)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[5]2Fe)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	115.8980	0.000	1	115.8980	0.000	1	115.6623	0.048	4	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	B-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[5]TiN)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[5]TiN)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	115.3710	0.000	1	115.3710	0.000	1	115.6623	0.048	4	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	B-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[6]2V)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[6]2V)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	115.6900	0.047	2	115.6900	0.002	2	115.6623	0.048	4	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CAlNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CAlNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	123.2578	1.698	5	123.2578	2.884	5	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCHH)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CCHH)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	119.6870	0.000	1	119.6870	0.000	1	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CNNU)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CNNU)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	123.0794	2.458	8	123.0794	6.040	8	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CNNW)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CNNW)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	121.1640	0.000	1	121.1640	0.000	1	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)3	C(CHHO)2(NCC)(H)	C(CHHO)2(NCC)(H)	N(CCCH)3	C(CHHO)2(NCC)(H)	C(CHHO)2(NCC)(H)	119.6857	1.353	3	119.6857	1.831	3	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCeNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCeNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	124.4930	0.000	1	124.4930	0.000	1	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CDyNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CDyNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	126.7865	1.531	2	126.7865	2.344	2	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CGdNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CGdNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	127.3860	0.000	1	127.3860	0.000	1	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CIrNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CIrNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	122.5740	0.188	2	122.5740	0.035	2	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CSnNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CSnNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	122.5190	0.000	1	122.5190	0.000	1	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CZrNO)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CZrNO)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	118.5490	0.000	1	118.5490	0.000	1	122.7885	7.077	26	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PCNS)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PCNS)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	115.2700	0.086	2	115.2700	0.007	2	115.2700	0.007	2	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[5]Mn2)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[5]Mn2)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.8060	0.000	1	114.8060	0.000	1	117.9836	9.343	17	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]2O)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]2O)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	115.9930	0.729	5	115.9930	0.531	5	117.9836	9.343	17	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]2S)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]2S)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.9840	0.000	1	114.9840	0.000	1	117.9836	9.343	17	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]PdS)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]PdS)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	118.9530	4.561	2	118.9530	20.801	2	117.9836	9.343	17	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PCl2N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PCl2N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.2290	0.000	1	116.2290	0.000	1	117.9836	9.343	17	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PFeSiH)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PFeSiH)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	118.3190	0.000	1	118.3190	0.000	1	117.9836	9.343	17	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PMnCN)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PMnCN)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	120.1660	2.744	2	120.1660	7.527	2	117.9836	9.343	17	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PPtNO)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PPtNO)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	120.7952	3.362	4	120.7952	11.306	4	117.9836	9.343	17	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(SC[6a]OO)(CCCH)2	C(CH3)2(NCS)(H)	C(CH3)2(NCS)(H)	N(SC[6a]OO)(CCCH)2	C(CH3)2(NCS)(H)	C(CH3)2(NCS)(H)	117.9795	0.063	2	117.9795	0.004	2	117.9795	0.004	2	120.1445	14.499	51	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Nb[3]-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[3]C[3]N[3]NN)(CH3)2	C(NNb[3]C)(H)3	C(NNb[3]C)(H)3	N(Nb[3]C[3]N[3]NN)(CH3)2	C(NNb[3]C)(H)3	C(NNb[3]C)(H)3	111.3270	0.000	1	111.3270	0.000	1	111.3270	0.000	1	113.7200	5.132	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Nb[4]-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[4]N[4]2NN)(CH3)2	C(NNb[4]C)(H)3	C(NNb[4]C)(H)3	N(Nb[4]N[4]2NN)(CH3)2	C(NNb[4]C)(H)3	C(NNb[4]C)(H)3	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	113.7200	5.132	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	P-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PDyNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PDyNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	114.6733	1.253	7	114.6733	1.571	7	114.7724	2.436	14	113.7200	5.132	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	P-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PTbNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PTbNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	114.8714	1.920	7	114.8714	3.685	7	114.7724	2.436	14	113.7200	5.132	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Si-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiZnN3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	N(SiZnN3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	111.2140	0.041	2	111.2140	0.002	2	111.2140	0.002	2	113.7200	5.132	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Si[4]-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Si[4]C[6a]N[4]2F)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	N(Si[4]C[6a]N[4]2F)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	109.8870	0.000	1	109.8870	0.000	1	109.8870	0.000	1	113.7200	5.132	19	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	5:4:4:	3:4:1:1:	3:4:1:1:	P[5]-5:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[5]N[5]2CeN)(CCHH)2	C(NP[5]C)(CH3)(H)2	C(NP[5]C)(CH3)(H)2	N(P[5]N[5]2CeN)(CCHH)2	C(NP[5]C)(CH3)(H)2	C(NP[5]C)(CH3)(H)2	117.2340	0.000	1	117.2340	0.000	1	117.2340	0.000	1	117.2340	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	5:4:4:	4:4:3:1:	4:4:3:1:	C-5:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CSr2NN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CSr2NN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	124.8830	0.000	1	124.8830	0.000	1	124.8830	0.000	1	121.7257	10.903	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	5:4:4:	4:4:3:1:	4:4:3:1:	P-5:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]PdOO)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]PdOO)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	120.1470	2.618	2	120.1470	6.852	2	120.1470	6.852	2	121.7257	10.903	3	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	6:4:4:	3:1:1:1:	3:1:1:1:	Nb-6:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NbN[6]Cl2OO)(CH3)2	C(NNbC)(H)3	C(NNbC)(H)3	N(NbN[6]Cl2OO)(CH3)2	C(NNbC)(H)3	C(NNbC)(H)3	111.6630	0.000	1	111.6630	0.000	1	111.6630	0.000	1	111.6630	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	6:4:4:	3:4:1:1:	3:4:1:1:	Si[5]-6:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(Si[5]C[5]2Li2N)(CCHH)2	C(NSi[5]C)(CH3)(H)2	C(NSi[5]C)(CH3)(H)2	N(Si[5]C[5]2Li2N)(CCHH)2	C(NSi[5]C)(CH3)(H)2	C(NSi[5]C)(CH3)(H)2	113.5910	0.000	1	113.5910	0.000	1	113.5910	0.000	1	113.5910	0.000	1	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	7:4:4:	3:1:1:1:	3:1:1:1:	Nb[3,3]-7:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[3,3]C[3,3]N[3]O[3]NNO)(CH3)2	C(NNb[3,3]C)(H)3	C(NNb[3,3]C)(H)3	N(Nb[3,3]C[3,3]N[3]O[3]NNO)(CH3)2	C(NNb[3,3]C)(H)3	C(NNb[3,3]C)(H)3	110.0807	1.434	6	110.0807	2.056	6	110.0167	1.742	7	110.0167	1.742	7	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP2_SP3_SP3	N	C	C	7:4:4:	3:1:1:1:	3:1:1:1:	Nb[3,3]-7:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[3,3]N[3]2O[3]2NN)(CH3)2	C(NNb[3,3]C)(H)3	C(NNb[3,3]C)(H)3	N(Nb[3,3]N[3]2O[3]2NN)(CH3)2	C(NNb[3,3]C)(H)3	C(NNb[3,3]C)(H)3	109.6330	0.000	1	109.6330	0.000	1	110.0167	1.742	7	110.0167	1.742	7	116.7274	6.575	9885	116.7274	6.575	9885
956	490	490	0:SP3_SP3_SP3	N	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	O-2:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(OSi[5])(CH3)2	C(NCO)(H)3	C(NCO)(H)3	N(OSi[5])(CH3)2	C(NCO)(H)3	C(NCO)(H)3	111.0955	0.241	2	111.0955	0.058	2	111.0955	0.058	2	111.0955	0.058	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	2:4:4:	4:3:1:1:	4:3:1:1:	C-2:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[4a])(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[4a])(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.8935	0.271	2	116.8935	0.073	2	116.8935	0.073	2	116.8935	0.073	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	2:4:4:	4:4:3:1:	4:4:3:1:	P-2:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PN[6])(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PN[6])(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	112.9320	0.000	1	112.9320	0.000	1	112.9320	0.000	1	112.9320	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5]C)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	111.5515	0.518	4	111.5515	0.268	4	112.0855	1.647	8	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.1900	0.000	1	110.1900	0.000	1	112.0855	1.647	8	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5]N)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CN[5]N)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.1225	0.071	2	113.1225	0.005	2	112.0855	1.647	8	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CN[5]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.0430	0.000	1	114.0430	0.000	1	112.0855	1.647	8	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,5]C[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5,5]C[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	116.0765	1.522	2	116.0765	2.318	2	112.6951	5.253	9	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	110.6393	0.017	3	110.6393	0.000	3	112.6951	5.253	9	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]N[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]N[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	111.6760	0.000	1	111.6760	0.000	1	112.6951	5.253	9	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]N[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]N[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	112.8363	1.237	3	112.8363	1.531	3	112.6951	5.253	9	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]C[5a]2)(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	N(C[5a]C[5a]2)(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	113.2690	0.000	1	113.2690	0.000	1	113.9938	7.718	4	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]C[5a]N[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	N(C[5a]C[5a]N[5a])(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	112.5665	2.396	2	112.5665	5.743	2	113.9938	7.718	4	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]N[5a]2)(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	N(C[5a]N[5a]2)(CH3)2	C(NC[5a]C)(H)3	C(NC[5a]C)(H)3	117.5730	0.000	1	117.5730	0.000	1	113.9938	7.718	4	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]2)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	113.4350	0.000	1	113.4350	0.000	1	111.8817	2.097	8	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]N[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]N[6])(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	111.6599	1.410	7	111.6599	1.987	7	111.8817	2.097	8	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[5,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[5,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	110.7685	0.945	2	110.7685	0.894	2	111.9915	5.132	351	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6,6,6a]2)(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[6,6,6a]2)(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	118.8280	0.000	1	118.8280	0.000	1	111.9915	5.132	351	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6,6,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[6,6,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	110.4680	0.000	1	110.4680	0.000	1	111.9915	5.132	351	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[6,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	111.1990	0.000	1	111.1990	0.000	1	111.9915	5.132	351	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a,6a]2)(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[6a,6a]2)(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	114.9500	0.000	1	114.9500	0.000	1	111.9915	5.132	351	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[6a,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	111.1045	1.519	172	111.1045	2.309	172	111.9915	5.132	351	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CH3)2	C(NC[6a]C)(H)3	C(NC[6a]C)(H)3	112.8442	2.504	173	112.8442	6.268	173	111.9915	5.132	351	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	Ga-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(GaNN)(CH3)2	C(NGaC)(H)3	C(NGaC)(H)3	N(GaNN)(CH3)2	C(NGaC)(H)3	C(NGaC)(H)3	114.6570	0.000	1	114.6570	0.000	1	114.6570	0.000	1	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NC[6a]H)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NC[6a]H)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	112.2220	0.000	1	112.2220	0.000	1	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NCaC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NCaC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	109.8978	0.332	4	109.8978	0.110	4	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NCoC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NCoC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	111.3010	1.035	2	111.3010	1.072	2	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NCuC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NCuC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	109.3745	1.133	2	109.3745	1.285	2	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NGa[4]2)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NGa[4]2)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	110.8530	0.000	1	110.8530	0.000	1	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NGa[4]H)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NGa[4]H)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	108.1415	0.521	2	108.1415	0.272	2	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NInSi)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NInSi)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	111.0322	0.370	6	111.0322	0.137	6	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NNiC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NNiC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	111.3235	1.508	2	111.3235	2.275	2	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NPtC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NPtC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	114.4954	1.146	5	114.4954	1.313	5	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NRuC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NRuC)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	112.5900	0.000	1	112.5900	0.000	1	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NSi2)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NSi2)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	112.1870	0.767	3	112.1870	0.588	3	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NSiH)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NSiH)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	110.4712	0.626	8	110.4712	0.392	8	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NTi2)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NTi2)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	111.9100	0.000	1	111.9100	0.000	1	111.2223	3.041	38	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(N[5]C[5]2)(CH3)2	C(NN[5]C)(H)3	C(NN[5]C)(H)3	N(N[5]C[5]2)(CH3)2	C(NN[5]C)(H)3	C(NN[5]C)(H)3	114.5050	0.000	1	114.5050	0.000	1	112.5680	7.504	2	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(N[5]Si[5]2)(CH3)2	C(NN[5]C)(H)3	C(NN[5]C)(H)3	N(N[5]Si[5]2)(CH3)2	C(NN[5]C)(H)3	C(NN[5]C)(H)3	110.6310	0.000	1	110.6310	0.000	1	112.5680	7.504	2	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(N[5a]C[5a,6a]C[5a])(CH3)2	C(NN[5a]C)(H)3	C(NN[5a]C)(H)3	N(N[5a]C[5a,6a]C[5a])(CH3)2	C(NN[5a]C)(H)3	C(NN[5a]C)(H)3	114.9350	1.147	2	114.9350	1.315	2	112.6061	2.263	19	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N[5a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(N[5a]C[5a]2)(CH3)2	C(NN[5a]C)(H)3	C(NN[5a]C)(H)3	N(N[5a]C[5a]2)(CH3)2	C(NN[5a]C)(H)3	C(NN[5a]C)(H)3	112.3321	1.306	17	112.3321	1.705	17	112.6061	2.263	19	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N[6]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(N[6]C[6,6a]C[5,6])(CH3)2	C(NN[6]C)(H)3	C(NN[6]C)(H)3	N(N[6]C[6,6a]C[5,6])(CH3)2	C(NN[6]C)(H)3	C(NN[6]C)(H)3	112.1540	0.000	1	112.1540	0.000	1	112.1540	0.000	1	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N[6a]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(N[6a]C[6a,6a]C[6a])(CH3)2	C(NN[6a]C)(H)3	C(NN[6a]C)(H)3	N(N[6a]C[6a,6a]C[6a])(CH3)2	C(NN[6a]C)(H)3	C(NN[6a]C)(H)3	111.9650	0.000	1	111.9650	0.000	1	111.9650	0.000	1	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	O[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(O[5]Ga[5]2)(CH3)2	C(NO[5]C)(H)3	C(NO[5]C)(H)3	N(O[5]Ga[5]2)(CH3)2	C(NO[5]C)(H)3	C(NO[5]C)(H)3	109.7880	0.000	1	109.7880	0.000	1	109.7880	0.000	1	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PB[5a]N)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PB[5a]N)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.2665	0.281	2	112.2665	0.079	2	112.2503	3.221	6	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[5]C)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PC[5]C)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	115.4730	0.000	1	115.4730	0.000	1	112.2503	3.221	6	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]N)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PC[6a]N)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	111.1653	1.026	3	111.1653	1.054	3	112.2503	3.221	6	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]C[5,5]C[5])(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]C[5,5]C[5])(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	113.7503	0.409	6	113.7503	0.167	6	113.7319	0.142	7	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P[5]-3:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]C[5x3,6x5,20x6]C[5])(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]C[5x3,6x5,20x6]C[5])(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	113.6210	0.000	1	113.6210	0.000	1	113.7319	0.142	7	112.0181	4.725	456	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:2:1:1:	3:2:1:1:	C[6a]-3:C-4:C-4:	N-3:C-2:H-1:H-1:	N-3:C-2:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CC)(H)2	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CC)(H)2	C(NC[6a]C)(CC)(H)2	113.0120	0.000	1	113.0120	0.000	1	113.0120	0.000	1	115.7460	3.425	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:2:1:1:	3:2:1:1:	C[6a]-3:C-4:C-4:	N-3:O-2:H-1:H-1:	N-3:O-2:H-1:H-1:	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	C(NC[6a]C)(OO)(H)2	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	C(NC[6a]C)(OO)(H)2	116.6573	0.393	3	116.6573	0.154	3	116.6573	0.154	3	115.7460	3.425	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(H)3	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(NC[5a]C)(H)3	114.8170	0.000	1	114.8170	0.000	1	114.8170	0.000	1	113.4734	3.044	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(H)3	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(H)3	113.3560	0.000	1	113.3560	0.000	1	113.3560	0.000	1	113.4734	3.044	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	110.4160	0.000	1	110.4160	0.000	1	112.4495	8.270	2	113.4734	3.044	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(NC[6a]C)(H)3	114.4830	0.000	1	114.4830	0.000	1	112.4495	8.270	2	113.4734	3.044	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCC)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCC)(H)2	C(NC[6a]C)(H)3	112.2045	0.388	2	112.2045	0.151	2	113.6788	2.985	4	113.4734	3.044	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCO)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCO)(H)2	C(NC[6a]C)(H)3	115.1530	0.331	2	115.1530	0.110	2	113.6788	2.985	4	113.4734	3.044	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[5]C[5]N[5])(CCHH)2	C(NC[5]C)(CCH)(H)2	C(NC[5]C)(CCH)(H)2	N(C[5]C[5]N[5])(CCHH)2	C(NC[5]C)(CCH)(H)2	C(NC[5]C)(CCH)(H)2	116.6470	0.000	1	116.6470	0.000	1	116.6470	0.000	1	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(C[5a]C[5a]2)(CCHH)2	C(CC[6a]N)(NC[5a]C)(H)2	C(CC[6a]N)(NC[5a]C)(H)2	N(C[5a]C[5a]2)(CCHH)2	C(CC[6a]N)(NC[5a]C)(H)2	C(CC[6a]N)(NC[5a]C)(H)2	112.5480	0.000	1	112.5480	0.000	1	112.5480	0.000	1	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5a]C[5a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	N(C[5a]C[5a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	112.6730	0.000	1	112.6730	0.000	1	112.3920	0.158	2	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	112.1110	0.000	1	112.1110	0.000	1	112.3920	0.158	2	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(COO)(H)2	C(NC[5a]C)(COO)(H)2	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(COO)(H)2	C(NC[5a]C)(COO)(H)2	115.4810	0.000	1	115.4810	0.000	1	115.4810	0.000	1	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:C-4:	N[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5a]HH)	C(N[5a]C[5a,6a]N[5a])(NC[5a]C)(H)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5a]HH)	C(N[5a]C[5a,6a]N[5a])(NC[5a]C)(H)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	114.2655	0.356	2	114.2655	0.127	2	114.2655	0.127	2	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[5]HH)2	C(C[5]N[5]2)(NC[6a]C)(H)2	C(C[5]N[5]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[5]HH)2	C(C[5]N[5]2)(NC[6a]C)(H)2	C(C[5]N[5]2)(NC[6a]C)(H)2	113.3950	0.000	2	113.3950	0.000	2	113.3950	0.000	2	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6]HH)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6]HH)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	110.1060	0.000	1	110.1060	0.000	1	110.1060	0.000	1	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	110.8890	2.233	2	110.8890	4.986	2	112.5213	3.864	10	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	112.8778	1.460	6	112.8778	2.132	6	112.5213	3.864	10	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	110.5930	0.000	1	110.5930	0.000	1	112.5213	3.864	10	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	115.5750	0.000	1	115.5750	0.000	1	112.5213	3.864	10	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(NNS)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(NNS)(H)2	113.9545	1.290	2	113.9545	1.665	2	113.9545	1.665	2	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(COO)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(NC[6a]C)(COO)(H)2	113.8380	0.000	1	113.8380	0.000	1	113.8380	0.000	1	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHN)2	C(NC[6a]C)2(H)2	C(NC[6a]C)2(H)2	N(C[6a]C[6a]2)(CHHN)2	C(NC[6a]C)2(H)2	C(NC[6a]C)2(H)2	115.6200	0.000	1	115.6200	0.000	1	115.6200	0.000	1	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:P-3:H-1:H-1:	N-3:P-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PC[6a]2)(H)2	C(NC[6a]C)(PC[6a]2)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PC[6a]2)(H)2	C(NC[6a]C)(PC[6a]2)(H)2	111.9140	0.000	1	111.9140	0.000	1	111.9140	0.000	1	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:S-3:H-1:H-1:	N-3:S-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHS)2	C(NC[6a]C)(SFe2)(H)2	C(NC[6a]C)(SFe2)(H)2	N(C[6a]C[6a]2)(CHHS)2	C(NC[6a]C)(SFe2)(H)2	C(NC[6a]C)(SFe2)(H)2	112.7833	0.901	9	112.7833	0.813	9	112.6546	0.888	10	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N-3:S-3:H-1:H-1:	N-3:S-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHS)2	C(NC[6a]C)(SFeNi)(H)2	C(NC[6a]C)(SFeNi)(H)2	N(C[6a]C[6a]2)(CHHS)2	C(NC[6a]C)(SFeNi)(H)2	C(NC[6a]C)(SFeNi)(H)2	111.4960	0.000	1	111.4960	0.000	1	112.6546	0.888	10	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	N[5]-3:N-3:H-1:H-1:	N[5]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CN[5]HH)2	C(N[5]C[5]N[5])(NC[6a]C)(H)2	C(N[5]C[5]N[5])(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CN[5]HH)2	C(N[5]C[5]N[5])(NC[6a]C)(H)2	C(N[5]C[5]N[5])(NC[6a]C)(H)2	115.1250	0.436	5	115.1250	0.190	5	115.1250	0.190	5	113.2888	2.848	40	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CH3)(H)2	N(C[6]C[6]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CH3)(H)2	113.9510	0.000	1	113.9510	0.000	1	113.9510	0.000	1	113.8151	0.742	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCCN)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCCN)(H)2	114.6930	0.000	1	114.6930	0.000	1	113.8000	0.833	9	113.8151	0.742	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCHN)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CCHN)(H)2	113.6700	0.000	1	113.6700	0.000	1	113.8000	0.833	9	113.8151	0.742	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHN)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHN)(H)2	113.6910	0.980	7	113.6910	0.961	7	113.8000	0.833	9	113.8151	0.742	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	3:4:3:3:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:C-3:C-3:	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHN)(CCO)(COO)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(NC[6a]C)(CHHN)(CCO)(COO)	115.8580	0.000	1	115.8580	0.000	1	115.8580	0.000	1	115.8580	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	4:3:1:1:	C[6]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6]C[6]N[6])(CC[6a]HH)(CHHP)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(PC[6a]2Pt)(NC[6]C)(H)2	N(C[6]C[6]N[6])(CC[6a]HH)(CHHP)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(PC[6a]2Pt)(NC[6]C)(H)2	117.0230	0.000	1	117.0230	0.000	1	116.3710	0.850	2	115.9363	0.992	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	4:3:1:1:	C[6]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6]C[6]N[6])(CC[6a]HH)(CHHP)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(PC[6a]2Re)(NC[6]C)(H)2	N(C[6]C[6]N[6])(CC[6a]HH)(CHHP)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(PC[6a]2Re)(NC[6]C)(H)2	115.7190	0.000	1	115.7190	0.000	1	116.3710	0.850	2	115.9363	0.992	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(CC[6a]CN)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	C(CC[6a]CN)(NC[6a]C)(H)2	115.0670	0.000	1	115.0670	0.000	1	115.0670	0.000	1	115.9363	0.992	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:2:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:C-2:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(CC)(H)	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(CC)(H)	C(NC[6a]C)(H)3	114.2810	0.000	1	114.2810	0.000	1	114.2810	0.000	1	114.2810	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:3:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C-3:N-3:C-3:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCCH)(CH3)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCCH)(CH3)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(NC[6a]C)(H)3	118.5890	0.000	1	118.5890	0.000	1	118.5890	0.000	1	118.5565	0.002	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:3:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:C-3:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(NC[6a]C)(H)3	118.5240	0.000	1	118.5240	0.000	1	118.5240	0.000	1	118.5565	0.002	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:4:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C-3:N-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]HH)(CCCH)	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CCCH)	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	114.2850	0.000	1	114.2850	0.000	1	114.2850	0.000	1	113.5245	1.157	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:4:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(NC[6a]C)(CCH)(H)2	N(C[6a]C[6a]2)(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(NC[6a]C)(CCH)(H)2	112.7640	0.000	1	112.7640	0.000	1	112.7640	0.000	1	113.5245	1.157	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:3:4:3:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:N-3:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	113.6460	0.000	1	113.6460	0.000	1	113.6460	0.000	1	113.6460	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]N[6])(CHHP)(CH3)	C(NC[6]C)(PPdCC)(H)2	C(NC[6]C)(H)3	N(C[6]C[6]N[6])(CHHP)(CH3)	C(NC[6]C)(PPdCC)(H)2	C(NC[6]C)(H)3	115.2980	0.000	1	115.2980	0.000	1	115.2980	0.000	1	112.8955	4.023	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[5,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(CCHN)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[5,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(CCHN)(H)2	C(NC[6a]C)(H)3	114.7480	0.000	1	114.7480	0.000	1	112.6286	3.725	9	112.8955	4.023	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(H)3	112.3636	1.880	8	112.3636	3.535	8	112.6286	3.725	9	112.8955	4.023	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:2:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-2:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CN)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CN)(H)2	116.7070	0.000	1	116.7070	0.000	1	116.7070	0.000	1	116.7070	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCCO)(H)2	C(NC[6a]C)(CCCO)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCCO)(H)2	C(NC[6a]C)(CCCO)(H)2	114.5447	0.438	3	114.5447	0.192	3	114.6021	3.553	22	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CCHH)(H)2	113.2730	0.058	2	113.2730	0.003	2	114.6021	3.553	22	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CH3)(H)2	115.8880	0.088	2	115.8880	0.008	2	114.6021	3.553	22	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	116.3088	0.575	4	116.3088	0.331	4	114.6021	3.553	22	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CHHN)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CHHN)(H)2	112.8930	0.000	1	112.8930	0.000	1	114.6021	3.553	22	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	C(NC[6a]C)(CHHO)(H)2	114.8342	2.765	6	114.8342	7.644	6	114.6021	3.553	22	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHP)(H)2	C(NC[6a]C)(CHHP)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHP)(H)2	C(NC[6a]C)(CHHP)(H)2	111.7950	0.000	1	111.7950	0.000	1	114.6021	3.553	22	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CHHN)(H)2	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CHHN)(H)2	C(NC[6a]C)(CHHN)(H)2	112.4760	0.000	1	112.4760	0.000	1	114.6021	3.553	22	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	C(NC[6a]C)(CH3)(H)2	113.9430	0.007	2	113.9430	0.000	2	114.6021	3.553	22	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PCoCC)(H)2	C(NC[6a]C)(PCoCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PCoCC)(H)2	C(NC[6a]C)(PCoCC)(H)2	112.7439	0.877	8	112.7439	0.769	8	113.7342	8.539	12	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PMoCC)(H)2	C(NC[6a]C)(PMoCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PMoCC)(H)2	C(NC[6a]C)(PMoCC)(H)2	115.2030	0.000	1	115.2030	0.000	1	113.7342	8.539	12	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PNiCC)(H)2	C(NC[6a]C)(PNiCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PNiCC)(H)2	C(NC[6a]C)(PNiCC)(H)2	122.3470	0.000	1	122.3470	0.000	1	113.7342	8.539	12	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PPdCC)(H)2	C(NC[6a]C)(PPdCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PPdCC)(H)2	C(NC[6a]C)(PPdCC)(H)2	111.6480	0.000	1	111.6480	0.000	1	113.7342	8.539	12	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:P-4:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PRuCC)(H)2	C(NC[6a]C)(PRuCC)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PRuCC)(H)2	C(NC[6a]C)(PRuCC)(H)2	113.6610	0.000	1	113.6610	0.000	1	113.7342	8.539	12	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	N[5a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(N[5a]C[5a]N[5a])(CCHH)2	C(NN[5a]C)(CH3)(H)2	C(NN[5a]C)(CH3)(H)2	N(N[5a]C[5a]N[5a])(CCHH)2	C(NN[5a]C)(CH3)(H)2	C(NN[5a]C)(CH3)(H)2	112.4775	0.970	4	112.4775	0.940	4	112.4775	0.940	4	114.1044	5.109	38	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:4:1:	C[6a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:C-4:H-1:	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CH3)2(H)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CCHH)(H)2	C(NC[6a]C)(CH3)2(H)	115.1010	0.146	2	115.1010	0.021	2	115.1010	0.021	2	115.1010	0.021	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:1:1:	3:4:4:4:	C[5a]-3:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:C-4:C-4:	N(C[5a]C[5a]O[5a])(CCHH)(CC3)	C(NC[5a]C)(CHHN)(H)2	C(NC[5a]C)(CH3)3	N(C[5a]C[5a]O[5a])(CCHH)(CC3)	C(NC[5a]C)(CHHN)(H)2	C(NC[5a]C)(CH3)3	113.7960	0.000	1	113.7960	0.000	1	113.7960	0.000	1	113.7960	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:3:1:	3:4:4:1:	C[5a]-3:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:C-4:C-4:H-1:	N(C[5a]C[5a]2)(CC[6a]CH)(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(NC[5a]C)(H)	C(NC[5a]C)(CH3)2(H)	N(C[5a]C[5a]2)(CC[6a]CH)(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(NC[5a]C)(H)	C(NC[5a]C)(CH3)2(H)	117.4520	0.645	2	117.4520	0.416	2	117.4520	0.416	2	117.4520	0.416	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:3:3:	3:4:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:C-4:N-3:C-3:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CC[6a]CC)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a]2)(CC[6a]CC)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C(NC[6a]C)(CH3)(H)2	114.2780	0.000	1	114.2780	0.000	1	114.2780	0.000	1	114.2780	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CCHH)(CH3)(H)	C(NC[6a]C)(H)3	115.9530	0.000	1	115.9530	0.000	1	115.1940	1.152	2	115.1940	1.152	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(H)3	114.4350	0.000	1	114.4350	0.000	1	115.1940	1.152	2	115.1940	1.152	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CCCH)(CCHH)	C(NC[6a]C)(CC3)(CH3)(H)	C(NC[6a]C)(CH3)(H)2	N(C[6a]C[6a,6a]C[6a])(CCCH)(CCHH)	C(NC[6a]C)(CC3)(CH3)(H)	C(NC[6a]C)(CH3)(H)2	120.1020	0.000	1	120.1020	0.000	1	118.9870	2.486	2	118.9870	2.486	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:1:1:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CHHO)(CH3)(H)	C(NC[6a]C)(CCHN)(H)2	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CHHO)(CH3)(H)	C(NC[6a]C)(CCHN)(H)2	117.8720	0.000	1	117.8720	0.000	1	118.9870	2.486	2	118.9870	2.486	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[3]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C(NC[3]C)(CH3)2(H)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	C(NC[3]C)(CH3)2(H)	118.9970	0.000	1	118.9970	0.000	1	118.9970	0.000	1	116.9593	3.392	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[6a]C[6a]2)(CCCH)2	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CH3)2(H)	N(C[6a]C[6a]2)(CCCH)2	C(NC[6a]C)(CH3)2(H)	C(NC[6a]C)(CH3)2(H)	115.4130	0.000	1	115.4130	0.000	1	115.4130	0.000	1	116.9593	3.392	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	P[4]-3:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	C(NP[4]C)(CH3)2(H)	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	C(NP[4]C)(CH3)2(H)	116.4680	0.000	1	116.4680	0.000	1	116.4680	0.000	1	116.9593	3.392	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	3:4:4:4:	3:4:4:4:	C[6a]-3:C-4:C-4:	N-3:C-4:C-4:C-4:	N-3:C-4:C-4:C-4:	N(C[6a]C[6a]2)(CC3)2	C(NC[6a]C)(CH3)3	C(NC[6a]C)(CH3)3	N(C[6a]C[6a]2)(CC3)2	C(NC[6a]C)(CH3)3	C(NC[6a]C)(CH3)3	123.3690	0.167	2	123.3690	0.028	2	123.3690	0.028	2	123.3690	0.028	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]N)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]N)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	114.1910	0.000	1	114.1910	0.000	1	114.1910	0.000	1	114.0341	4.451	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]N[6])(CHHP)(CH3)	C(PC[6]2Pd)(NC[6]C)(H)2	C(NC[6]C)(H)3	N(C[6]C[6]N[6])(CHHP)(CH3)	C(PC[6]2Pd)(NC[6]C)(H)2	C(NC[6]C)(H)3	115.3760	0.000	1	115.3760	0.000	1	115.3760	0.000	1	114.0341	4.451	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(CH3)	C(C[5]C[5]2C)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(CH3)	C(C[5]C[5]2C)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	115.7453	0.564	3	115.7453	0.318	3	113.9018	8.188	6	114.0341	4.451	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5,6]C[5]H)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5,6]C[5]H)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	108.4280	0.000	1	108.4280	0.000	1	113.9018	8.188	6	114.0341	4.451	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	113.8735	0.375	2	113.8735	0.141	2	113.9018	8.188	6	114.0341	4.451	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[5,6a]C[6a])(CC[6]HH)(CH3)	C(C[6]C[6]2C)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[5,6a]C[6a])(CC[6]HH)(CH3)	C(C[6]C[6]2C)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	114.7900	0.000	1	114.7900	0.000	1	114.0665	1.047	2	114.0341	4.451	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CH3)	C(C[6]C[6]2C)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	N(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CH3)	C(C[6]C[6]2C)(NC[6a]C)(H)2	C(NC[6a]C)(H)3	113.3430	0.000	1	113.3430	0.000	1	114.0665	1.047	2	114.0341	4.451	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]N)(CCHH)(CH3)	C(CH3)(NCP)(H)2	C(NCP)(H)3	N(PC[6a]N)(CCHH)(CH3)	C(CH3)(NCP)(H)2	C(NCP)(H)3	113.2640	0.000	1	113.2640	0.000	1	113.2640	0.000	1	114.0341	4.451	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	3:4:4:1:	C[5]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C-4:C-4:H-1:	N(C[5]C[5]2)(CCCH)(CCHH)	C(CN[5]HH)(NC[5]C)(H)2	C(NC[5]C)(CH3)2(H)	N(C[5]C[5]2)(CCCH)(CCHH)	C(CN[5]HH)(NC[5]C)(H)2	C(NC[5]C)(CH3)2(H)	119.2000	0.000	1	119.2000	0.000	1	119.2000	0.000	1	119.2000	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	113.4442	2.105	5	113.4442	4.432	5	113.8538	4.552	6	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CN[6]O)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.9020	0.000	1	115.9020	0.000	1	113.8538	4.552	6	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C[4]-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CC[4]HH)(CC[6]HH)	C(C[6]C[6,6a]C[6]C)(NC[6a]C)(H)2	C(C[4]C[4]2H)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CC[4]HH)(CC[6]HH)	C(C[6]C[6,6a]C[6]C)(NC[6a]C)(H)2	C(C[4]C[4]2H)(NC[6a]C)(H)2	115.6940	0.000	1	115.6940	0.000	1	115.6940	0.000	1	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]NiC)(NC[6a]C)(H)2	C(PC[6]NiC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]NiC)(NC[6a]C)(H)2	C(PC[6]NiC)(NC[6a]C)(H)2	113.8880	0.529	3	113.8880	0.280	3	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]PtC)(NC[6a]C)(H)2	C(PC[6]PtC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]PtC)(NC[6a]C)(H)2	C(PC[6]PtC)(NC[6a]C)(H)2	114.6310	0.000	1	114.6310	0.000	1	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]RhC)(NC[6a]C)(H)2	C(PC[6]RhC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]RhC)(NC[6a]C)(H)2	C(PC[6]RhC)(NC[6a]C)(H)2	115.2623	2.430	3	115.2623	5.905	3	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Co)(NC[6a]C)(H)2	C(PC[6a]2Co)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Co)(NC[6a]C)(H)2	C(PC[6a]2Co)(NC[6a]C)(H)2	114.7430	0.000	1	114.7430	0.000	1	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Cu)(NC[6a]C)(H)2	C(PC[6a]2Cu)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Cu)(NC[6a]C)(H)2	C(PC[6a]2Cu)(NC[6a]C)(H)2	114.2915	0.812	2	114.2915	0.660	2	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Ni)(NC[6a]C)(H)2	C(PC[6a]2Ni)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Ni)(NC[6a]C)(H)2	C(PC[6a]2Ni)(NC[6a]C)(H)2	111.2920	0.000	1	111.2920	0.000	1	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	111.7264	0.768	9	111.7264	0.590	9	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]CoC)(NC[6a]C)(H)2	C(PC[6a]CoC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]CoC)(NC[6a]C)(H)2	C(PC[6a]CoC)(NC[6a]C)(H)2	113.7660	1.674	2	113.7660	2.804	2	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]FeC)(NC[6a]C)(H)2	C(PC[6a]FeC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]FeC)(NC[6a]C)(H)2	C(PC[6a]FeC)(NC[6a]C)(H)2	116.1925	1.382	2	116.1925	1.911	2	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]NiC)(NC[6a]C)(H)2	C(PC[6a]NiC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]NiC)(NC[6a]C)(H)2	C(PC[6a]NiC)(NC[6a]C)(H)2	114.2318	1.962	8	114.2318	3.850	8	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C[6a]-3:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]RhC)(NC[6a]C)(H)2	C(PC[6a]RhC)(NC[6a]C)(H)2	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]RhC)(NC[6a]C)(H)2	C(PC[6a]RhC)(NC[6a]C)(H)2	115.1813	1.904	3	115.1813	3.625	3	113.7587	3.787	35	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]O)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]O)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.4240	0.055	2	115.4240	0.003	2	115.5075	0.202	8	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.3472	0.287	5	115.3472	0.083	5	115.5075	0.202	8	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[6a]N)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[6a]N)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.4760	0.000	1	116.4760	0.000	1	115.5075	0.202	8	114.0886	3.587	50	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:1:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(PC[5,6]C)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	C(CH3)2(NCP)(H)	N(PC[5,6]C)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	C(CH3)2(NCP)(H)	118.6700	0.000	1	118.6700	0.000	1	118.6700	0.000	1	118.6700	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:3:4:1:	3:1:1:1:	C[5a]-3:C-4:C-4:	C[5]-4:N-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N(C[5a]N[5a]2)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(NC[5a]C)(CH3)(H)	C(NC[5a]C)(H)3	N(C[5a]N[5a]2)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(NC[5a]C)(CH3)(H)	C(NC[5a]C)(H)3	115.4170	0.000	1	115.4170	0.000	1	115.4170	0.000	1	115.4170	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]H)(CCCH)(CH3)	C(CC[6a]HH)(CHHO)(NCC)(H)	C(NCC)(H)3	N(CC[6a]H)(CCCH)(CH3)	C(CC[6a]HH)(CHHO)(NCC)(H)	C(NCC)(H)3	116.3230	0.000	2	116.3230	0.000	2	116.3230	0.000	2	116.2423	0.020	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	3:1:1:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]N)(CCCH)(CH3)	C(CH3)2(NCP)(H)	C(NCP)(H)3	N(PC[6a]N)(CCCH)(CH3)	C(CH3)2(NCP)(H)	C(NCP)(H)3	116.0810	0.000	1	116.0810	0.000	1	116.0810	0.000	1	116.2423	0.020	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[3x3,4,3x5,14x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[3x3,4,3x5,14x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.0530	0.144	2	116.0530	0.021	2	116.6475	3.034	10	116.6475	3.034	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[5]Cl)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[5]Cl)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.0200	0.000	1	116.0200	0.000	1	116.6475	3.034	10	116.6475	3.034	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[5]V)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[5]V)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.6880	0.000	1	114.6880	0.000	1	116.6475	3.034	10	116.6475	3.034	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	117.1470	0.000	1	117.1470	0.000	1	116.6475	3.034	10	116.6475	3.034	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	119.1630	2.506	2	119.1630	6.280	2	116.6475	3.034	10	116.6475	3.034	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PClCo)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PClCo)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	115.8480	0.000	1	115.8480	0.000	1	116.6475	3.034	10	116.6475	3.034	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	3:4:4:	4:4:3:1:	4:4:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PP[3]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PP[3]N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.1700	1.435	2	116.1700	2.060	2	116.6475	3.034	10	116.6475	3.034	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	111.1710	0.000	1	111.1710	0.000	1	111.1710	0.000	1	111.1710	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:3:4:	3:3:3:1:	3:3:1:1:	C-4:C[6a]-3:C-4:	N[5]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(NC[6a]C)(H)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	N(CC[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(NC[6a]C)(H)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	110.4750	0.000	1	110.4750	0.000	1	110.4750	0.000	1	110.4750	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:3:4:	3:3:3:1:	3:4:1:1:	C-4:C[6a]-3:C-4:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:C-4:H-1:H-1:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C(NC[6a]C)(CCHH)(H)2	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C(NC[6a]C)(CCHH)(H)2	113.6810	0.000	1	113.6810	0.000	1	113.6810	0.000	1	113.6810	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(NPtC)(CH3)	C(CCHH)(NCN)(H)2	C(NCN)(H)3	N(CCHH)(NPtC)(CH3)	C(CCHH)(NCN)(H)2	C(NCN)(H)3	115.5000	1.091	5	115.5000	1.190	5	115.5000	1.190	5	115.5000	1.190	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:1:1:1:	3:1:1:1:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(H)	C(NCH)(H)3	C(NCH)(H)3	N(CH3)2(H)	C(NCH)(H)3	C(NCH)(H)3	116.9650	5.482	7	116.9650	30.049	7	116.9650	30.049	7	116.9650	30.049	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[5]HH)2(H)	C(C[5]N[5]2)(NCH)(H)2	C(C[5]N[5]2)(NCH)(H)2	N(CC[5]HH)2(H)	C(C[5]N[5]2)(NCH)(H)2	C(C[5]N[5]2)(NCH)(H)2	113.0630	0.000	1	113.0630	0.000	1	113.0630	0.000	1	112.3375	0.769	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[5a]N[5a]2)(NCH)(H)2	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[5a]N[5a]2)(NCH)(H)2	113.2360	0.000	1	113.2360	0.000	1	113.1635	0.011	2	112.3375	0.769	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(H)	C(C[5a]N[5a]S[5a])(NCH)(H)2	C(C[5a]N[5a]S[5a])(NCH)(H)2	N(CC[5a]HH)2(H)	C(C[5a]N[5a]S[5a])(NCH)(H)2	C(C[5a]N[5a]S[5a])(NCH)(H)2	113.0910	0.000	1	113.0910	0.000	1	113.1635	0.011	2	112.3375	0.769	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[5a]HH)(CC[6a]HH)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)2	111.9440	0.000	1	111.9440	0.000	1	111.9440	0.000	1	112.3375	0.769	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CNO)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CNO)(NCH)(H)2	112.2830	0.707	2	112.2830	0.500	2	113.0090	0.889	4	112.3375	0.769	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(COO)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(COO)(NCH)(H)2	113.7350	0.245	2	113.7350	0.060	2	113.0090	0.889	4	112.3375	0.769	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)2	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2)(NCH)(H)2	110.8530	0.000	1	110.8530	0.000	1	110.8530	0.000	1	112.3375	0.769	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]HH)2(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(H)2	111.9836	0.634	9	111.9836	0.402	9	111.9836	0.402	9	112.3375	0.769	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:2:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:C-2:H-1:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(C[6a]C[6a]2)(NCH)(CN)(H)	114.8980	0.000	1	114.8980	0.000	1	114.8980	0.000	1	114.8980	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	3:3:3:3:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[5a]HH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[6a]C[6a]2)3(NCH)	N(CC[5a]HH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C(C[6a]C[6a]2)3(NCH)	114.5840	0.000	1	114.5840	0.000	1	114.5840	0.000	1	114.5840	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(H)2	C(CHHN)(NCH)(H)2	114.6300	0.000	1	114.6300	0.000	1	113.0850	4.774	2	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(CHHO)(NCH)(H)2	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(CHHO)(NCH)(H)2	111.5400	0.000	1	111.5400	0.000	1	113.0850	4.774	2	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)2	C(CC[6a]HH)(NCH)(H)2	N(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)2	C(CC[6a]HH)(NCH)(H)2	110.8580	0.000	1	110.8580	0.000	1	111.6535	1.266	2	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)2	C(CHHN)(NCH)(H)2	112.4490	0.000	1	112.4490	0.000	1	111.6535	1.266	2	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(CHHN)(NCH)(H)2	113.6360	7.627	2	113.6360	58.169	2	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(CHHS)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(CHHS)(NCH)(H)2	113.9740	0.000	1	113.9740	0.000	1	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(CCHH)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(CCHH)(NCH)(H)2	114.0270	0.000	1	114.0270	0.000	1	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(CHHN)(NCH)(H)2	110.5480	0.000	1	110.5480	0.000	1	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCCH)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCCH)(NCH)(H)2	113.3660	0.000	1	113.3660	0.000	1	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(NCH)(H)2	113.6308	1.276	6	113.6308	1.627	6	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHO)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHO)(NCH)(H)2	110.6160	0.000	1	110.6160	0.000	1	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5]HH)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5]HH)(NCH)(H)2	113.5420	0.000	1	113.5420	0.000	1	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5a]HH)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[5a]HH)(NCH)(H)2	113.3220	0.000	1	113.3220	0.000	1	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]2O)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]2O)(NCH)(H)2	115.3800	0.000	1	115.3800	0.000	1	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]HO)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CC[6a]HO)(NCH)(H)2	111.6440	0.393	2	111.6440	0.155	2	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHN)(NCH)(H)2	112.2974	1.652	38	112.2974	2.728	38	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHO)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHO)(NCH)(H)2	112.7200	1.038	3	112.7200	1.077	3	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHS)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHS)(NCH)(H)2	112.6937	0.170	3	112.6937	0.029	3	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5]CH)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CN[5]CH)(NCH)(H)2	112.7880	0.000	1	112.7880	0.000	1	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CCHH)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CCHH)(NCH)(H)2	114.0465	0.029	2	114.0465	0.001	2	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CHHN)(NCH)(H)2	112.3507	0.737	3	112.3507	0.544	3	112.6264	3.145	68	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(C[5]C[5]2H)(NCH)(H)2	N(CC[6a]HH)(CC[5]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	C(C[5]C[5]2H)(NCH)(H)2	114.1450	0.000	1	114.1450	0.000	1	112.6410	4.524	2	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2H)(NCH)(H)2	N(CC[6a]HH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[5]C[5]2H)(NCH)(H)2	111.1370	0.000	1	111.1370	0.000	1	112.6410	4.524	2	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2O)(NCH)(H)2	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(C[6]C[6]2O)(NCH)(H)2	113.5620	0.000	1	113.5620	0.000	1	113.5620	0.000	1	112.6256	3.034	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(CCCH)(CNO)(NCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	C(CCCH)(CNO)(NCH)(H)	112.2670	0.000	1	112.2670	0.000	1	113.4074	2.799	10	113.4074	2.799	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCCH)(CNO)(NCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCCH)(CNO)(NCH)(H)	114.3978	0.717	4	114.3978	0.514	4	113.4074	2.799	10	113.4074	2.799	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(CCH)(NCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(CCH)(NCH)(H)	110.7310	0.000	1	110.7310	0.000	1	113.4074	2.799	10	113.4074	2.799	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(CNO)(NCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(CNO)(NCH)(H)	112.3800	1.404	2	112.3800	1.972	2	113.4074	2.799	10	113.4074	2.799	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:3:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)(CNO)(NCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)(CNO)(NCH)(H)	114.3625	2.314	2	114.3625	5.356	2	113.4074	2.799	10	113.4074	2.799	10	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:4:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(CCHO)(NCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHH)(CCHO)(NCH)(H)	114.4960	0.000	1	114.4960	0.000	1	115.0364	1.969	5	115.0364	1.969	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:4:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHS)(CF3)(NCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CCHS)(CF3)(NCH)(H)	117.2740	0.000	1	117.2740	0.000	1	115.0364	1.969	5	115.0364	1.969	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:4:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHN)2(NCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHN)2(NCH)(H)	114.7810	1.020	2	114.7810	1.040	2	115.0364	1.969	5	115.0364	1.969	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:4:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CCHH)(CHHO)(NCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	C(CCHH)(CHHO)(NCH)(H)	113.8500	0.000	1	113.8500	0.000	1	115.0364	1.969	5	115.0364	1.969	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(H)	C(CNO)(NCH)(H)2	C(CH3)3(NCH)	N(CCHH)(CC3)(H)	C(CNO)(NCH)(H)2	C(CH3)3(NCH)	117.1780	0.000	1	117.1780	0.000	1	117.1780	0.000	1	116.8789	0.683	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[5a]HH)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(CH3)3(NCH)	N(CC[5a]HH)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C(CH3)3(NCH)	116.5160	0.330	3	116.5160	0.109	3	116.5160	0.109	3	116.8789	0.683	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[5,6a]C[6a])(NCH)(H)2	C(CHHO)2(CH3)(NCH)	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[5,6a]C[6a])(NCH)(H)2	C(CHHO)2(CH3)(NCH)	118.2070	0.000	1	118.2070	0.000	1	117.0763	1.307	4	116.8789	0.683	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)3(NCH)	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CH3)3(NCH)	116.7515	1.483	2	116.7515	2.199	2	117.0763	1.307	4	116.8789	0.683	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHN)2(CH3)(NCH)	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[6a]2)(NCH)(H)2	C(CHHN)2(CH3)(NCH)	116.5950	0.000	1	116.5950	0.000	1	117.0763	1.307	4	116.8789	0.683	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:2:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	114.4450	0.000	1	114.4450	0.000	1	114.4450	0.000	1	114.4450	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:2:1:	3:3:3:1:	C-4:C-4:H-1:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	C(C[6a]C[6a]2)2(NCH)(H)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	C(C[6a]C[6a]2)2(NCH)(H)	112.8130	0.000	1	112.8130	0.000	1	112.8130	0.000	1	112.8130	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:2:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:N-3:C-2:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	C(CCHH)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	C(CCHH)(NCH)(H)2	114.0575	0.555	2	114.0575	0.308	2	114.0575	0.308	2	114.0575	0.308	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[5]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]C[5]H)(CC[6a]HH)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]C[5]H)(CC[6a]HH)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	113.8650	0.000	1	113.8650	0.000	1	113.8650	0.000	1	113.5450	0.862	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	114.2710	0.000	1	114.2710	0.000	1	114.2710	0.000	1	113.5450	0.862	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C[5a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]2)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]2)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	112.4990	0.000	1	112.4990	0.000	1	112.4990	0.000	1	113.5450	0.862	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	3:3:3:1:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:N-3:N-3:H-1:	N(CC[6a]CH)(CCHN)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(COO)(NCH)2(H)	N(CC[6a]CH)(CCHN)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(COO)(NCH)2(H)	115.1540	0.000	1	115.1540	0.000	1	115.1540	0.000	1	115.1540	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	3:3:3:3:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	116.9500	2.193	2	116.9500	4.811	2	116.9500	4.811	2	116.9500	4.811	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	115.7690	0.471	3	115.7690	0.222	3	115.3402	1.701	12	115.3402	1.701	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	115.0031	1.455	8	115.0031	2.118	8	115.3402	1.701	12	115.3402	1.701	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])2(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])2(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	116.7500	0.000	1	116.7500	0.000	1	115.3402	1.701	12	115.3402	1.701	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	C(CHHO)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	C(CHHO)(NCH)(H)2	112.1080	0.000	1	112.1080	0.000	1	112.1080	0.000	1	112.6655	0.622	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]2H)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(CCHH)(NCH)(H)2	N(CC[6a]2H)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	C(CCHH)(NCH)(H)2	113.2230	0.000	1	113.2230	0.000	1	113.2230	0.000	1	112.6655	0.622	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	4:3:3:1:	C-4:C-4:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCH)(H)	C(CCCH)(CNO)(NCH)(H)	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCH)(H)	C(CCCH)(CNO)(NCH)(H)	114.8740	0.000	1	114.8740	0.000	1	114.8740	0.000	1	114.6120	0.293	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	4:3:3:1:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	114.4810	0.694	2	114.4810	0.482	2	114.4810	0.482	2	114.6120	0.293	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:1:	4:4:3:1:	C-4:C-4:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCH)(H)	C(CH3)2(NCH)(H)	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCH)(H)	C(CH3)2(NCH)(H)	115.1030	0.000	1	115.1030	0.000	1	115.1030	0.000	1	115.1030	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:3:	3:1:1:1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-3:N-3:	N-3:H-1:H-1:H-1:	N(CC[6a]2C)(CH3)(H)	C(C[6a]C[6a]2)2(COO)(NCH)	C(NCH)(H)3	N(CC[6a]2C)(CH3)(H)	C(C[6a]C[6a]2)2(COO)(NCH)	C(NCH)(H)3	114.2915	0.952	2	114.2915	0.907	2	114.2915	0.907	2	114.2915	0.907	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:3:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:H-1:	N(CC[6a]3)(CCHH)(H)	C(C[6a]C[6a]2)3(NCH)	C(COO)(NCH)(H)2	N(CC[6a]3)(CCHH)(H)	C(C[6a]C[6a]2)3(NCH)	C(COO)(NCH)(H)2	114.2680	0.000	1	114.2680	0.000	1	114.2680	0.000	1	114.2680	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:3:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C-4:N-3:H-1:H-1:	N(CC[6a]3)(CCHH)(H)	C(C[6a]C[6a]2)3(NCH)	C(CHHN)(NCH)(H)2	N(CC[6a]3)(CCHH)(H)	C(C[6a]C[6a]2)3(NCH)	C(CHHN)(NCH)(H)2	116.0745	0.001	2	116.0745	0.000	2	116.0745	0.000	2	116.0745	0.000	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:3:3:3:	4:3:3:1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	C-4:C-3:N-3:H-1:	N(CC[6a]3)(CCCH)(H)	C(C[6a]C[6a]2)3(NCH)	C(CH3)(COO)(NCH)(H)	N(CC[6a]3)(CCCH)(H)	C(C[6a]C[6a]2)3(NCH)	C(CH3)(COO)(NCH)(H)	119.3807	1.319	3	119.3807	1.739	3	119.3807	1.739	3	119.3807	1.739	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(NCH)(H)3	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(NCH)(H)3	114.9290	0.000	1	114.9290	0.000	1	113.5527	1.877	6	113.5527	1.877	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(NCH)(H)3	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(NCH)(H)3	111.9400	0.000	1	111.9400	0.000	1	113.5527	1.877	6	113.5527	1.877	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(NCH)(H)3	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(NCH)(H)3	113.7420	0.000	1	113.7420	0.000	1	113.5527	1.877	6	113.5527	1.877	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(NCH)(H)3	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(NCH)(H)3	115.1130	0.000	1	115.1130	0.000	1	113.5527	1.877	6	113.5527	1.877	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	C(NCH)(H)3	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	C(NCH)(H)3	111.9980	0.000	1	111.9980	0.000	1	113.5527	1.877	6	113.5527	1.877	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)(H)3	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(NCH)(H)3	113.5940	0.000	1	113.5940	0.000	1	113.5527	1.877	6	113.5527	1.877	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[5]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	114.6940	0.000	1	114.6940	0.000	1	114.6940	0.000	1	114.1470	4.539	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[5a]-3:P-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HP)(CC[6a]HH)(H)	C(C[5a]C[5a]2)(PO3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[5a]HP)(CC[6a]HH)(H)	C(C[5a]C[5a]2)(PO3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	111.9900	0.000	1	111.9900	0.000	1	111.9900	0.000	1	114.1470	4.539	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[6]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]HH)(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	114.9470	0.000	2	114.9470	0.000	2	114.9470	0.000	2	114.1470	4.539	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[6]-3:P-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HP)(H)	C(C[6]C[6]2)(PO3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]HH)(CC[6]HP)(H)	C(C[6]C[6]2)(PO3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	113.5490	0.000	1	113.5490	0.000	1	113.5490	0.000	1	114.1470	4.539	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	111.3720	0.000	1	111.3720	0.000	1	114.5690	14.376	3	114.1470	4.539	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	113.5770	0.000	1	113.5770	0.000	1	114.5690	14.376	3	114.1470	4.539	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	118.7580	0.000	1	118.7580	0.000	1	114.5690	14.376	3	114.1470	4.539	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[6a]-3:P[6]-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]P[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]P[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	113.4890	0.000	1	113.4890	0.000	1	113.4890	0.000	1	114.1470	4.539	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:2:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:C-2:H-1:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	114.6868	1.726	5	114.6868	2.978	5	114.6868	2.978	5	114.6868	2.978	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	112.8310	3.328	3	112.8310	11.075	3	112.8310	11.075	3	112.8310	11.075	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:3:3:	C-4:C-4:H-1:	C-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[6a]3)(CCCH)(H)	C(CN[5]O)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	N(CC[6a]3)(CCCH)(H)	C(CN[5]O)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	117.5050	0.000	1	117.5050	0.000	1	117.4070	0.019	2	117.5996	0.233	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:3:3:	C-4:C-4:H-1:	C-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[6a]3)(CCCH)(H)	C(CN[5a]O)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	N(CC[6a]3)(CCCH)(H)	C(CN[5a]O)(CHHO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	117.3090	0.000	1	117.3090	0.000	1	117.4070	0.019	2	117.5996	0.233	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:3:3:	C-4:C-4:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	118.3580	0.000	1	118.3580	0.000	1	117.7280	0.394	3	117.5996	0.233	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:3:3:3:	C-4:C-4:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	117.4130	0.438	2	117.4130	0.192	2	117.7280	0.394	3	117.5996	0.233	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6]CH)(H)	C(C[6]C[6]N[6])(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]CH)(CC[6]CH)(H)	C(C[6]C[6]N[6])(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	117.6590	0.000	1	117.6590	0.000	1	117.6590	0.000	1	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	117.7270	0.000	1	117.7270	0.000	1	116.3337	2.518	9	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	116.1150	0.000	1	116.1150	0.000	1	116.3337	2.518	9	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	117.3305	0.577	4	117.3305	0.333	4	116.3337	2.518	9	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	115.6160	0.000	1	115.6160	0.000	1	116.3337	2.518	9	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	112.9310	0.000	1	112.9310	0.000	1	116.3337	2.518	9	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	115.2920	0.000	1	115.2920	0.000	1	116.3337	2.518	9	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	116.5970	0.000	1	116.5970	0.000	1	115.7475	1.243	4	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	116.1245	0.388	2	116.1245	0.151	2	115.7475	1.243	4	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	114.1440	0.000	1	114.1440	0.000	1	115.7475	1.243	4	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:P-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	115.1660	0.000	1	115.1660	0.000	1	115.6803	1.893	4	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:P-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2S)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2S)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	116.2775	2.058	2	116.2775	4.237	2	115.6803	1.893	4	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[6a]-3:P-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]OO)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]OO)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	115.0000	0.000	1	115.0000	0.000	1	115.6803	1.893	4	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	S-3:C-4:N-3:H-1:	S-3:C-4:N-3:H-1:	N(CCHS)2(H)	C(SFe2)(CH3)(NCH)(H)	C(SFe2)(CH3)(NCH)(H)	N(CCHS)2(H)	C(SFe2)(CH3)(NCH)(H)	C(SFe2)(CH3)(NCH)(H)	119.2990	0.000	1	119.2990	0.000	1	119.2990	0.000	1	116.2985	2.398	19	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CHHN)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CHHN)(NCH)(H)2	114.0770	0.000	1	114.0770	0.000	1	112.6792	0.882	10	113.0160	1.775	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(CCHH)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(CCHH)(NCH)(H)2	112.5250	0.045	2	112.5250	0.002	2	112.6792	0.882	10	113.0160	1.775	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(CHHO)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(CHHO)(NCH)(H)2	111.9580	0.000	1	111.9580	0.000	1	112.6792	0.882	10	113.0160	1.775	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC3)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC3)(NCH)(H)2	111.8130	0.604	2	111.8130	0.365	2	112.6792	0.882	10	113.0160	1.775	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCCH)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CCCH)(NCH)(H)2	113.3180	1.574	2	113.3180	2.478	2	112.6792	0.882	10	113.0160	1.775	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CHHN)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CHHN)(NCH)(H)2	112.3670	0.000	1	112.3670	0.000	1	112.6792	0.882	10	113.0160	1.775	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(CC[6a]HO)(NCH)(H)2	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(CC[6a]HO)(NCH)(H)2	113.0780	0.000	1	113.0780	0.000	1	112.6792	0.882	10	113.0160	1.775	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[3]-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[3]HH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[3]C[3]N[3]H)(NCH)(H)2	N(CC[6a]CH)(CC[3]HH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(C[3]C[3]N[3]H)(NCH)(H)2	115.7270	0.000	1	115.7270	0.000	1	115.7270	0.000	1	113.0160	1.775	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	N(CC[6a]CH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	114.6900	0.320	2	114.6900	0.102	2	114.6900	0.102	2	113.0160	1.775	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[6a]-3:P-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HP)(CCHH)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	C(CCHH)(NCH)(H)2	N(CC[6a]HP)(CCHH)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	C(CCHH)(NCH)(H)2	112.4778	1.284	5	112.4778	1.648	5	112.4778	1.648	5	113.0160	1.775	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	114.9227	1.301	15	114.9227	1.692	15	114.9227	1.692	15	114.8762	1.613	16	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:3:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:C-3:N-3:H-1:	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[5]C[5]2H)(CCC)(NCH)(H)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(C[5]C[5]2H)(CCC)(NCH)(H)	114.1800	0.000	1	114.1800	0.000	1	114.1800	0.000	1	114.8762	1.613	16	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:1:	4:4:3:1:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CH3)2(NCH)(H)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CH3)2(NCH)(H)	115.1753	0.589	3	115.1753	0.347	3	115.1753	0.347	3	115.1753	0.347	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	3:4:3:3:	3:1:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N(CC[6a]CC)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C(NCH)(H)3	N(CC[6a]CC)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C(NCH)(H)3	116.0020	0.000	1	116.0020	0.000	1	116.0020	0.000	1	116.0020	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(H)	C(CCHH)(NCH)(H)2	C(NCH)(H)3	N(CCHH)(CH3)(H)	C(CCHH)(NCH)(H)2	C(NCH)(H)3	112.3475	0.940	4	112.3475	0.884	4	111.5525	1.354	10	111.4829	1.272	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(H)	C(CCHO)(NCH)(H)2	C(NCH)(H)3	N(CCHH)(CH3)(H)	C(CCHO)(NCH)(H)2	C(NCH)(H)3	111.5033	0.180	3	111.5033	0.032	3	111.5525	1.354	10	111.4829	1.272	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(H)	C(CC[6]HH)(NCH)(H)2	C(NCH)(H)3	N(CCHH)(CH3)(H)	C(CC[6]HH)(NCH)(H)2	C(NCH)(H)3	108.9420	0.000	1	108.9420	0.000	1	111.5525	1.354	10	111.4829	1.272	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(H)	C(CC[6a]HO)(NCH)(H)2	C(NCH)(H)3	N(CCHH)(CH3)(H)	C(CC[6a]HO)(NCH)(H)2	C(NCH)(H)3	111.3415	0.169	2	111.3415	0.029	2	111.5525	1.354	10	111.4829	1.272	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C[5,6]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5,6]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(H)2	C(NCH)(H)3	N(CC[5,6]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(H)2	C(NCH)(H)3	110.7870	0.000	1	110.7870	0.000	1	110.7870	0.000	1	111.4829	1.272	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(H)	C(CC3)(NCH)(H)2	C(CNO)(NCH)(H)2	N(CCHH)2(H)	C(CC3)(NCH)(H)2	C(CNO)(NCH)(H)2	114.4748	3.879	6	114.4748	15.049	6	113.8447	10.542	10	113.4605	9.484	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(CHN)(NCH)(H)2	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(CHN)(NCH)(H)2	113.1920	0.000	1	113.1920	0.000	1	113.8447	10.542	10	113.4605	9.484	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(CNO)(NCH)(H)2	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(CNO)(NCH)(H)2	114.1005	1.856	2	114.1005	3.445	2	113.8447	10.542	10	113.4605	9.484	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(COO)(NCH)(H)2	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(COO)(NCH)(H)2	110.2050	0.000	1	110.2050	0.000	1	113.8447	10.542	10	113.4605	9.484	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[4]C[5]N[5])(NCH)(H)2	C(CCH)(NCH)(H)2	N(CC[5]HH)(CCHH)(H)	C(C[5]C[4]C[5]N[5])(NCH)(H)2	C(CCH)(NCH)(H)2	110.9980	0.000	1	110.9980	0.000	1	111.5395	0.586	2	113.4605	9.484	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(NCH)(H)2	C(CCH)(NCH)(H)2	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(NCH)(H)2	C(CCH)(NCH)(H)2	112.0810	0.000	1	112.0810	0.000	1	111.5395	0.586	2	113.4605	9.484	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CCCH)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CCHH)2(H)	C(CCCH)(NCH)(H)2	C(CHHN)(NCH)(H)2	114.4440	0.000	1	114.4440	0.000	1	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CCCN)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CCHH)2(H)	C(CCCN)(NCH)(H)2	C(CHHN)(NCH)(H)2	112.9066	2.265	8	112.9066	5.131	8	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	C(CCHH)(NCH)(H)2	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	C(CCHH)(NCH)(H)2	113.5465	2.099	12	113.5465	4.407	12	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	C(CH3)(NCH)(H)2	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	C(CH3)(NCH)(H)2	111.9057	0.196	3	111.9057	0.038	3	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	C(CHHN)(NCH)(H)2	112.8270	1.434	35	112.8270	2.057	35	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CCHO)(NCH)(H)2	C(CHHO)(NCH)(H)2	N(CCHH)2(H)	C(CCHO)(NCH)(H)2	C(CHHO)(NCH)(H)2	111.3950	0.837	2	111.3950	0.701	2	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CC[5]HH)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CCHH)2(H)	C(CC[5]HH)(NCH)(H)2	C(CHHN)(NCH)(H)2	114.1255	0.193	2	114.1255	0.037	2	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CC[6a]2H)(NCH)(H)2	C(CC[6a]HH)(NCH)(H)2	N(CCHH)2(H)	C(CC[6a]2H)(NCH)(H)2	C(CC[6a]HH)(NCH)(H)2	114.2940	0.000	1	114.2940	0.000	1	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CFNN)(NCH)(H)2	C(CN3)(NCH)(H)2	N(CCHH)2(H)	C(CFNN)(NCH)(H)2	C(CN3)(NCH)(H)2	113.4460	0.486	2	113.4460	0.237	2	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CH3)(NCH)(H)2	C(CH3)(NCH)(H)2	N(CCHH)2(H)	C(CH3)(NCH)(H)2	C(CH3)(NCH)(H)2	115.6308	4.268	13	115.6308	18.215	13	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(CHHN)(NCH)(H)2	113.9569	1.452	73	113.9569	2.108	73	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(CHHO)(NCH)(H)2	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	C(CHHO)(NCH)(H)2	112.8317	1.336	4	112.8317	1.786	4	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CHHO)(NCH)(H)2	C(CC3)(NCH)(H)2	N(CCHH)2(H)	C(CHHO)(NCH)(H)2	C(CC3)(NCH)(H)2	115.1230	0.000	1	115.1230	0.000	1	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CHHO)(NCH)(H)2	C(CHHO)(NCH)(H)2	N(CCHH)2(H)	C(CHHO)(NCH)(H)2	C(CHHO)(NCH)(H)2	113.7100	1.308	11	113.7100	1.710	11	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CHHP)(NCH)(H)2	C(CHHP)(NCH)(H)2	N(CCHH)2(H)	C(CHHP)(NCH)(H)2	C(CHHP)(NCH)(H)2	113.6100	0.000	1	113.6100	0.000	1	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CN[5]HH)(NCH)(H)2	C(CCHH)(NCH)(H)2	N(CCHH)2(H)	C(CN[5]HH)(NCH)(H)2	C(CCHH)(NCH)(H)2	114.2043	0.172	4	114.2043	0.029	4	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CN[5]HH)(NCH)(H)2	C(CN[5]HH)(NCH)(H)2	N(CCHH)2(H)	C(CN[5]HH)(NCH)(H)2	C(CN[5]HH)(NCH)(H)2	112.4670	0.844	3	112.4670	0.712	3	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CN[5a]HH)(NCH)(H)2	C(CN[5a]HH)(NCH)(H)2	N(CCHH)2(H)	C(CN[5a]HH)(NCH)(H)2	C(CN[5a]HH)(NCH)(H)2	115.2700	0.000	1	115.2700	0.000	1	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(H)	C(CN[6]HH)(NCH)(H)2	C(CCHH)(NCH)(H)2	N(CCHH)2(H)	C(CN[6]HH)(NCH)(H)2	C(CCHH)(NCH)(H)2	111.1130	0.000	1	111.1130	0.000	1	113.6554	3.820	178	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[4]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[4]HH)(CCHH)(H)	C(C[4]C[4]N[4]H)(NCH)(H)2	C(CCHH)(NCH)(H)2	N(CC[4]HH)(CCHH)(H)	C(C[4]C[4]N[4]H)(NCH)(H)2	C(CCHH)(NCH)(H)2	113.7580	0.000	1	113.7580	0.000	1	113.7580	0.000	1	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CC3)(NCH)(H)2	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CC3)(NCH)(H)2	111.3310	0.388	3	111.3310	0.151	3	111.9592	1.136	12	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CCHH)(NCH)(H)2	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CCHH)(NCH)(H)2	112.8540	0.273	2	112.8540	0.074	2	111.9592	1.136	12	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CC[5a]HH)(NCH)(H)2	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CC[5a]HH)(NCH)(H)2	112.0750	0.000	1	112.0750	0.000	1	111.9592	1.136	12	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CHHN)(NCH)(H)2	110.3020	0.000	1	110.3020	0.000	1	111.9592	1.136	12	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Mn)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Mn)(NCH)(H)2	C(CHHN)(NCH)(H)2	114.3480	0.000	1	114.3480	0.000	1	111.9592	1.136	12	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	C(CHHN)(NCH)(H)2	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	C(CHHN)(NCH)(H)2	111.7710	0.491	4	111.7710	0.241	4	111.9592	1.136	12	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	Si-4:N-3:H-1:H-1:	N(CC[5]HH)(CSiHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(SiC3)(NCH)(H)2	N(CC[5]HH)(CSiHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(SiC3)(NCH)(H)2	111.7800	0.000	1	111.7800	0.000	1	111.7800	0.000	1	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(H)	C(PC[6]NiC)(NCH)(H)2	C(PC[6]NiC)(NCH)(H)2	N(CHHP)2(H)	C(PC[6]NiC)(NCH)(H)2	C(PC[6]NiC)(NCH)(H)2	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	113.5448	3.775	193	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(H)	C(CCHO)(NCH)(H)2	C(CH3)2(NCH)(H)	N(CCCH)(CCHH)(H)	C(CCHO)(NCH)(H)2	C(CH3)2(NCH)(H)	113.8893	1.261	3	113.8893	1.589	3	113.6686	0.583	8	113.6686	0.583	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(H)	C(CC[6a]CH)(NCH)(H)2	C(CH3)2(NCH)(H)	N(CCCH)(CCHH)(H)	C(CC[6a]CH)(NCH)(H)2	C(CH3)2(NCH)(H)	112.8150	0.000	1	112.8150	0.000	1	113.6686	0.583	8	113.6686	0.583	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(CHHO)(CH3)(NCH)(H)	N(CCCH)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	C(CHHO)(CH3)(NCH)(H)	113.7330	0.000	1	113.7330	0.000	1	113.6686	0.583	8	113.6686	0.583	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	C(CH3)2(NCH)(H)	N(CCCH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	C(CH3)2(NCH)(H)	113.7080	0.000	1	113.7080	0.000	1	113.6686	0.583	8	113.6686	0.583	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)(H)	C(CH3)(NCH)(H)2	C(CH3)2(NCH)(H)	N(CCCH)(CCHH)(H)	C(CH3)(NCH)(H)2	C(CH3)2(NCH)(H)	113.7125	0.129	2	113.7125	0.017	2	113.6686	0.583	8	113.6686	0.583	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(H)	C(CCCO)(NCH)(H)2	C(CH3)3(NCH)	N(CCHH)(CC3)(H)	C(CCCO)(NCH)(H)2	C(CH3)3(NCH)	117.3807	0.962	3	117.3807	0.925	3	117.0682	0.876	27	117.0452	0.816	31	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(H)	C(CCHO)(NCH)(H)2	C(CH3)3(NCH)	N(CCHH)(CC3)(H)	C(CCHO)(NCH)(H)2	C(CH3)3(NCH)	116.9250	1.082	12	116.9250	1.172	12	117.0682	0.876	27	117.0452	0.816	31	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(H)	C(CHHN)(NCH)(H)2	C(CH3)3(NCH)	N(CCHH)(CC3)(H)	C(CHHN)(NCH)(H)2	C(CH3)3(NCH)	116.4920	0.000	1	116.4920	0.000	1	117.0682	0.876	27	117.0452	0.816	31	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(H)	C(CN[5]HH)(NCH)(H)2	C(CH3)3(NCH)	N(CCHH)(CC3)(H)	C(CN[5]HH)(NCH)(H)2	C(CH3)3(NCH)	117.0455	0.720	10	117.0455	0.518	10	117.0682	0.876	27	117.0452	0.816	31	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)(CC3)(H)	C(CO[4]HH)(NCH)(H)2	C(CH3)3(NCH)	N(CCHH)(CC3)(H)	C(CO[4]HH)(NCH)(H)2	C(CH3)3(NCH)	118.6520	0.000	1	118.6520	0.000	1	117.0682	0.876	27	117.0452	0.816	31	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[5]HH)(CC3)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CH3)3(NCH)	N(CC[5]HH)(CC3)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CH3)3(NCH)	117.2465	0.762	2	117.2465	0.580	2	116.8902	0.530	4	117.0452	0.816	31	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[5]HH)(CC3)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CHHN)2(CH3)(NCH)	N(CC[5]HH)(CC3)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	C(CHHN)2(CH3)(NCH)	116.5340	0.709	2	116.5340	0.502	2	116.8902	0.530	4	117.0452	0.816	31	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(H)	C(CC[5a]CC)(CNO)(NCH)(H)	C(NCH)(H)3	N(CCCH)(CH3)(H)	C(CC[5a]CC)(CNO)(NCH)(H)	C(NCH)(H)3	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	3:3:3:1:	C-4:C-4:H-1:	C[5]-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N(CC[6a]2H)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	C(C[6a]C[6a]2)2(NCH)(H)	N(CC[6a]2H)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	C(C[6a]C[6a]2)2(NCH)(H)	117.8770	0.000	1	117.8770	0.000	1	117.8770	0.000	1	117.8770	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	3:3:3:3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[6a]3)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	N(CC[6a]3)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	119.1810	0.000	1	119.1810	0.000	1	118.2467	0.475	9	118.2467	0.475	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	3:3:3:3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[6a]3)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	N(CC[6a]3)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	118.0470	0.000	1	118.0470	0.000	1	118.2467	0.475	9	118.2467	0.475	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	3:3:3:3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[6a]3)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	N(CC[6a]3)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	117.3330	0.373	2	117.3330	0.139	2	118.2467	0.475	9	118.2467	0.475	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	3:3:3:3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[6a]3)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	N(CC[6a]3)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[6a]C[6a]2)3(NCH)	118.4652	0.458	5	118.4652	0.210	5	118.2467	0.475	9	118.2467	0.475	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHH)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHH)(NCH)(H)2	111.7270	0.000	1	111.7270	0.000	1	114.0357	6.144	3	113.6970	3.308	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CCHH)(CHH)(NCH)(H)	C(CHHN)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CCHH)(CHH)(NCH)(H)	C(CHHN)(NCH)(H)2	113.7250	0.000	1	113.7250	0.000	1	114.0357	6.144	3	113.6970	3.308	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(CF3)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(CF3)(NCH)(H)2	116.6550	0.000	1	116.6550	0.000	1	114.0357	6.144	3	113.6970	3.308	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:N-3:H-1:H-1:	N(CC[5]HH)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	N(CC[5]HH)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	113.1890	0.293	2	113.1890	0.086	2	113.1890	0.086	2	113.6970	3.308	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	4:3:3:1:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CCCH)2(H)	C(CH3)(CNO)(NCH)(H)	C(CH3)(CNO)(NCH)(H)	N(CCCH)2(H)	C(CH3)(CNO)(NCH)(H)	C(CH3)(CNO)(NCH)(H)	115.9405	0.578	2	115.9405	0.334	2	115.9405	0.334	2	115.9405	0.334	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	4:4:3:1:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CHHO)(CH3)(NCH)(H)	N(CCCH)2(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CHHO)(CH3)(NCH)(H)	114.6130	0.000	1	114.6130	0.000	1	114.6130	0.000	1	114.7815	0.057	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:3:3:1:	4:4:3:1:	C-4:C-4:H-1:	C[3]-4:C[6a]-3:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]C[3]H)(CCCH)(H)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(NCH)(H)	C(CH3)2(NCH)(H)	N(CC[6a]C[3]H)(CCCH)(H)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(NCH)(H)	C(CH3)2(NCH)(H)	114.9500	0.000	1	114.9500	0.000	1	114.9500	0.000	1	114.7815	0.057	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	C(NCH)(H)3	N(CCCH)(CH3)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	C(NCH)(H)3	113.7920	0.261	3	113.7920	0.068	3	113.7920	0.068	3	113.6807	0.095	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]CH)(CH3)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C(NCH)(H)3	N(CC[5]CH)(CH3)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C(NCH)(H)3	113.3470	0.000	1	113.3470	0.000	1	113.3470	0.000	1	113.6807	0.095	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(H)	C(CC[6a]HN)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]HH)(CCCH)(H)	C(CC[6a]HN)(CCCH)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	118.4750	0.000	1	118.4750	0.000	1	118.4750	0.000	1	114.5053	12.033	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[3x6]-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[3x6]CH)(CC[6a]HH)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[3x6]CH)(CC[6a]HH)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	112.0580	0.000	1	112.0580	0.000	1	112.0580	0.000	1	114.5053	12.033	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	112.9830	0.000	1	112.9830	0.000	1	112.9830	0.000	1	114.5053	12.033	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	3:4:3:1:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	117.9970	0.000	1	117.9970	0.000	1	117.9970	0.000	1	117.9970	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CCCH)(CHHN)(NCH)(H)	C(CCHN)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CCCH)(CHHN)(NCH)(H)	C(CCHN)(NCH)(H)2	114.2075	0.351	2	114.2075	0.124	2	114.8367	3.435	34	114.8611	3.467	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CCHH)(CCHO)(NCH)(H)	C(CCHO)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CCHH)(CCHO)(NCH)(H)	C(CCHO)(NCH)(H)2	119.9650	0.000	1	119.9650	0.000	1	114.8367	3.435	34	114.8611	3.467	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CCHH)(CH3)(NCH)(H)	C(CHHN)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CCHH)(CH3)(NCH)(H)	C(CHHN)(NCH)(H)2	114.5353	2.538	11	114.5353	6.442	11	114.8367	3.435	34	114.8611	3.467	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CCHH)(CHHO)(NCH)(H)	C(CHHN)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CCHH)(CHHO)(NCH)(H)	C(CHHN)(NCH)(H)2	114.2184	0.978	7	114.2184	0.957	7	114.8367	3.435	34	114.8611	3.467	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CCHO)(CHHO)(NCH)(H)	C(CCHH)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CCHO)(CHHO)(NCH)(H)	C(CCHH)(NCH)(H)2	116.1280	0.000	1	116.1280	0.000	1	114.8367	3.435	34	114.8611	3.467	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CHHN)(CH3)(NCH)(H)	C(CCHN)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CHHN)(CH3)(NCH)(H)	C(CCHN)(NCH)(H)2	115.1711	0.993	10	115.1711	0.987	10	114.8367	3.435	34	114.8611	3.467	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(H)	C(CHHN)(CHHO)(NCH)(H)	C(CCHN)(NCH)(H)2	N(CCCH)(CCHH)(H)	C(CHHN)(CHHO)(NCH)(H)	C(CCHN)(NCH)(H)2	114.4065	0.524	2	114.4065	0.275	2	114.8367	3.435	34	114.8611	3.467	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]CH)(CCHH)(H)	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	C(CCHH)(NCH)(H)2	N(CC[5]CH)(CCHH)(H)	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	C(CCHH)(NCH)(H)2	113.3240	0.000	1	113.3240	0.000	1	115.2750	7.613	2	114.8611	3.467	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(CHHO)(NCH)(H)	C(CCHO)(NCH)(H)2	N(CC[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(CHHO)(NCH)(H)	C(CCHO)(NCH)(H)2	117.2260	0.000	1	117.2260	0.000	1	115.2750	7.613	2	114.8611	3.467	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:3:3:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CCCH)2(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(CCHH)(CCH)(NCH)(H)	N(CCCH)2(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	C(CCHH)(CCH)(NCH)(H)	114.6410	0.000	1	114.6410	0.000	1	114.6410	0.000	1	114.6410	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(H)	C(CCHH)(CH3)(NCH)(H)	C(CHHN)(CH3)(NCH)(H)	N(CCCH)2(H)	C(CCHH)(CH3)(NCH)(H)	C(CHHN)(CH3)(NCH)(H)	115.0897	1.091	4	115.0897	1.190	4	116.1878	4.026	6	116.2542	2.986	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(H)	C(CH3)2(NCH)(H)	C(CH3)2(NCH)(H)	N(CCCH)2(H)	C(CH3)2(NCH)(H)	C(CH3)2(NCH)(H)	118.3840	1.447	2	118.3840	2.093	2	116.1878	4.026	6	116.2542	2.986	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[5]CH)(CCCH)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C(CH3)2(NCH)(H)	N(CC[5]CH)(CCCH)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C(CH3)2(NCH)(H)	116.4535	0.817	2	116.4535	0.667	2	116.4535	0.667	2	116.2542	2.986	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:3:	3:3:1:1:	C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(H)2	118.0660	0.000	1	118.0660	0.000	1	117.2672	0.415	4	117.2672	0.415	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:3:	3:3:1:1:	C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(H)2	116.5050	0.000	1	116.5050	0.000	1	117.2672	0.415	4	117.2672	0.415	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:3:	3:3:1:1:	C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC3)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[6a]HH)(CC3)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C(C[6a]C[6a]2)(NCH)(H)2	117.2490	0.160	2	117.2490	0.026	2	117.2672	0.415	4	117.2672	0.415	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:3:3:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:H-1:H-1:	N(CCHH)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(CCHH)(NCH)(H)2	N(CCHH)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(CCHH)(NCH)(H)2	119.2100	0.577	2	119.2100	0.333	2	119.2100	0.333	2	119.2100	0.333	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:4:3:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	N(CCHH)(CC3)(H)	C(CCHH)(CH3)2(NCH)	C(CHHN)(NCH)(H)2	N(CCHH)(CC3)(H)	C(CCHH)(CH3)2(NCH)	C(CHHN)(NCH)(H)2	116.2474	1.058	16	116.2474	1.119	16	116.1783	1.130	17	116.1783	1.130	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	4:4:4:3:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	N(CCHH)(CC3)(H)	C(CHHO)(CH3)2(NCH)	C(CCCO)(NCH)(H)2	N(CCHH)(CC3)(H)	C(CHHO)(CH3)2(NCH)	C(CCCO)(NCH)(H)2	115.0730	0.000	1	115.0730	0.000	1	116.1783	1.130	17	116.1783	1.130	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:1:	6:3:3:1:	3:3:1:1:	C-4:C-4:H-1:	C[5x3,5x5,20x6]-6:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(NCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	112.9240	0.000	1	112.9240	0.000	1	112.9240	0.000	1	112.9240	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CC)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CC)	C(NCC)(H)3	C(NCC)(H)3	118.3180	0.000	1	118.3180	0.000	1	117.4391	8.338	25	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CN)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CN)	C(NCC)(H)3	C(NCC)(H)3	117.6176	0.744	14	117.6176	0.554	14	117.4391	8.338	25	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CO)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CO)	C(NCC)(H)3	C(NCC)(H)3	117.2047	4.868	9	117.2047	23.699	9	117.4391	8.338	25	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CPt)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CPt)	C(NCC)(H)3	C(NCC)(H)3	116.1710	0.000	1	116.1710	0.000	1	117.4391	8.338	25	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NC)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NC)	C(NCN)(H)3	C(NCN)(H)3	108.8281	2.366	9	108.8281	5.597	9	110.5377	8.334	19	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NSi)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NSi)	C(NCN)(H)3	C(NCN)(H)3	110.3722	0.500	4	110.3722	0.250	4	110.5377	8.334	19	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NTa)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NTa)	C(NCN)(H)3	C(NCN)(H)3	111.3115	0.115	2	111.3115	0.013	2	110.5377	8.334	19	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NTi)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NTi)	C(NCN)(H)3	C(NCN)(H)3	111.7640	0.000	2	111.7640	0.000	2	110.5377	8.334	19	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NV)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NV)	C(NCN)(H)3	C(NCN)(H)3	116.5620	1.123	2	116.5620	1.261	2	110.5377	8.334	19	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(OGe)	C(NCO)(H)3	C(NCO)(H)3	N(CH3)2(OGe)	C(NCO)(H)3	C(NCO)(H)3	110.3164	0.912	5	110.3164	0.832	5	110.9901	1.010	13	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(OSi)	C(NCO)(H)3	C(NCO)(H)3	N(CH3)2(OSi)	C(NCO)(H)3	C(NCO)(H)3	111.4111	0.854	8	111.4111	0.729	8	110.9901	1.010	13	113.6678	17.806	57	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:2:1:1:	3:2:1:1:	C-4:C-4:O-2:	N-3:S-2:H-1:H-1:	N-3:S-2:H-1:H-1:	N(CHHS)2(OH)	C(NCO)(SC)(H)2	C(NCO)(SC)(H)2	N(CHHS)2(OH)	C(NCO)(SC)(H)2	C(NCO)(SC)(H)2	114.4690	0.000	1	114.4690	0.000	1	114.4690	0.000	1	114.4690	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-2:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CN)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CN)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	120.6370	0.936	2	120.6370	0.876	2	120.6370	0.876	2	115.5448	22.632	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:3:1:1:	3:3:1:1:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(OC)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[6a]C[6a]2)(NCO)(H)2	N(CC[6a]HH)2(OC)	C(C[6a]C[6a]2)(NCO)(H)2	C(C[6a]C[6a]2)(NCO)(H)2	110.9880	0.000	1	110.9880	0.000	1	110.9880	0.000	1	115.5448	22.632	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-2:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(SC)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)2(SC)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	113.5030	0.000	1	113.5030	0.000	1	112.7310	1.192	2	115.5448	22.632	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-2:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(SC[6a])	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)2(SC[6a])	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	111.9590	0.000	1	111.9590	0.000	1	112.7310	1.192	2	115.5448	22.632	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:3:1:1:	4:4:3:1:	C-4:C-4:O-2:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	C(CCHN)(CH3)(NCO)(H)	N(CC[6a]HH)(CCCH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	C(CCHN)(CH3)(NCO)(H)	115.0230	0.000	1	115.0230	0.000	1	115.0230	0.000	1	115.0230	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:3:2:1:	3:3:1:1:	C-4:C-4:O-2:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NCO)(CC)(H)	C(C[6a]C[6a]2)(NCO)(H)2	N(CC[6a]CH)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NCO)(CC)(H)	C(C[6a]C[6a]2)(NCO)(H)2	113.5920	0.000	1	113.5920	0.000	1	113.3540	0.113	2	113.3540	0.113	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:3:2:1:	3:3:1:1:	C-4:C-4:O-2:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(CN)(H)	C(C[6a]C[6a]2)(NCO)(H)2	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(CN)(H)	C(C[6a]C[6a]2)(NCO)(H)2	113.1160	0.000	1	113.1160	0.000	1	113.3540	0.113	2	113.3540	0.113	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:3:3:1:	4:4:4:3:	C-4:C-4:O-2:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]CH)(CC3)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	C(CH3)3(NCO)	N(CC[6a]CH)(CC3)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	C(CH3)3(NCO)	114.5135	0.869	2	114.5135	0.755	2	114.5135	0.755	2	114.5135	0.755	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:4:3:1:	3:3:1:1:	C-4:C-4:O-2:	C[5a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1: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)	C(C[6a]C[6a]2)(NCO)(H)2	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)	C(C[6a]C[6a]2)(NCO)(H)2	113.0490	0.000	1	113.0490	0.000	1	111.7430	1.486	3	112.4462	4.315	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:4:3:1:	3:3:1:1:	C-4:C-4:O-2:	C[5a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1: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)	C(C[6a]C[6a]2)(NCO)(H)2	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)	C(C[6a]C[6a]2)(NCO)(H)2	111.5450	0.000	1	111.5450	0.000	1	111.7430	1.486	3	112.4462	4.315	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:4:3:1:	3:3:1:1:	C-4:C-4:O-2:	C[5a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:H-1: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)	C(C[6a]C[6a]2)(NCO)(H)2	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)	C(C[6a]C[6a]2)(NCO)(H)2	110.6350	0.000	1	110.6350	0.000	1	111.7430	1.486	3	112.4462	4.315	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:4:3:1:	3:3:1:1:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CCCH)(NCO)(H)	C(C[6a]C[6a]2)(NCO)(H)2	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CCCH)(NCO)(H)	C(C[6a]C[6a]2)(NCO)(H)2	114.7630	0.117	2	114.7630	0.014	2	113.1493	7.819	3	112.4462	4.315	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:4:3:1:	3:3:1:1:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]N[6a])(CHHN)(NCO)(H)	C(C[6a]C[6a]2)(NCO)(H)2	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]N[6a])(CHHN)(NCO)(H)	C(C[6a]C[6a]2)(NCO)(H)2	109.9220	0.000	1	109.9220	0.000	1	113.1493	7.819	3	112.4462	4.315	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:4:3:1:	4:3:3:1:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CCCH)(CCH)(NCO)(H)	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CCCH)(CCH)(NCO)(H)	113.8170	0.000	1	113.8170	0.000	1	113.8170	0.000	1	113.8170	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:4:3:1:	4:4:3:1:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CCCH)(CCHH)(NCO)(H)	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CCCH)(CCHH)(NCO)(H)	116.4980	0.000	1	116.4980	0.000	1	115.7843	1.423	3	115.7843	1.423	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:4:3:1:	4:4:3:1:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CCCH)2(NCO)(H)	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CCCH)2(NCO)(H)	116.4480	0.000	1	116.4480	0.000	1	115.7843	1.423	3	115.7843	1.423	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	3:4:3:1:	4:4:3:1:	C-4:C-4:O-2:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CCHH)2(NCO)(H)	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CCHH)2(NCO)(H)	114.4070	0.000	1	114.4070	0.000	1	115.7843	1.423	3	115.7843	1.423	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(OC)	C(CCHH)(NCO)(H)2	C(NCO)(H)3	N(CCHH)(CH3)(OC)	C(CCHH)(NCO)(H)2	C(NCO)(H)3	110.5130	0.000	1	110.5130	0.000	1	110.2635	0.125	2	110.2635	0.125	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(OH)	C(CHHN)(NCO)(H)2	C(NCO)(H)3	N(CCHH)(CH3)(OH)	C(CHHN)(NCO)(H)2	C(NCO)(H)3	110.0140	0.000	1	110.0140	0.000	1	110.2635	0.125	2	110.2635	0.125	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	118.1280	0.000	1	118.1280	0.000	1	118.1280	0.000	1	113.2581	15.551	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(OC)	C(CH3)(NCO)(H)2	C(CH3)(NCO)(H)2	N(CCHH)2(OC)	C(CH3)(NCO)(H)2	C(CH3)(NCO)(H)2	111.5900	0.000	1	111.5900	0.000	1	110.2668	2.758	4	113.2581	15.551	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(OH)	C(CCHH)(NCO)(H)2	C(CCHH)(NCO)(H)2	N(CCHH)2(OH)	C(CCHH)(NCO)(H)2	C(CCHH)(NCO)(H)2	107.8360	0.000	1	107.8360	0.000	1	110.2668	2.758	4	113.2581	15.551	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(OH)	C(CC[6a]HH)(NCO)(H)2	C(CC[6a]HH)(NCO)(H)2	N(CCHH)2(OH)	C(CC[6a]HH)(NCO)(H)2	C(CC[6a]HH)(NCO)(H)2	110.8205	0.013	2	110.8205	0.000	2	110.2668	2.758	4	113.2581	15.551	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(SC)	C(CH3)(NCS)(H)2	C(CH3)(NCS)(H)2	N(CCHH)2(SC)	C(CH3)(NCS)(H)2	C(CH3)(NCS)(H)2	117.2230	0.000	1	117.2230	0.000	1	116.8060	0.348	2	113.2581	15.551	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-2:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(SS)	C(CH3)(NCS)(H)2	C(CH3)(NCS)(H)2	N(CCHH)2(SS)	C(CH3)(NCS)(H)2	C(CH3)(NCS)(H)2	116.3890	0.000	1	116.3890	0.000	1	116.8060	0.348	2	113.2581	15.551	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:3:2:1:	3:3:1:1:	C-4:C-4:O-2:	C[5]-4:N-3:C-2:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]CH)(OH)	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	C(C[6a]C[6a]2)(NCO)(H)2	N(CC[6a]HH)(CC[5]CH)(OH)	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	C(C[6a]C[6a]2)(NCO)(H)2	111.9420	0.000	1	111.9420	0.000	1	111.9420	0.000	1	111.9420	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	3:3:1:1:	C-4:C-4:O-2:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]CH)(OH)	C(C[6]C[6]2Cr)(CCCO)(NCO)(H)	C(C[6a]C[6a]2)(NCO)(H)2	N(CC[6a]HH)(CC[6]CH)(OH)	C(C[6]C[6]2Cr)(CCCO)(NCO)(H)	C(C[6a]C[6a]2)(NCO)(H)2	113.4380	0.000	1	113.4380	0.000	1	113.4380	0.000	1	113.4380	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CC)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CC)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	119.8540	0.000	1	119.8540	0.000	1	119.8540	0.000	1	116.0854	4.541	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PCo)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PCo)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	115.5100	0.000	1	115.5100	0.000	1	115.1432	0.137	4	116.0854	4.541	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PMo)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PMo)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.8370	0.000	1	114.8370	0.000	1	115.1432	0.137	4	116.0854	4.541	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-2:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PW)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PW)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	115.1130	0.426	2	115.1130	0.181	2	115.1432	0.137	4	116.0854	4.541	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:3:3:	C-4:C-4:O-2:	C-4:P-4:N-3:H-1:	C-4:C-4:C-3:N-3:	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	C(CH3)2(COO)(NCO)	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	C(CH3)2(COO)(NCO)	115.1420	0.000	1	115.1420	0.000	1	115.1420	0.000	1	115.1420	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:4:3:	C-4:C-4:O-2:	C-4:P-4:N-3:H-1:	C-4:C-4:C-4:N-3:	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	C(CH3)3(NCO)	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	C(CH3)3(NCO)	115.8995	0.584	13	115.8995	0.341	13	115.9483	0.521	16	115.9483	0.521	16	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:2:	4:4:3:1:	4:4:4:3:	C-4:C-4:O-2:	C-4:P-4:N-3:H-1:	C-4:C-4:C-4:N-3:	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	C(CHHO)(CH3)2(NCO)	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	C(CHHO)(CH3)2(NCO)	116.1597	1.333	3	116.1597	1.777	3	115.9483	0.521	16	115.9483	0.521	16	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCC)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCC)	C(NCC)(H)3	C(NCC)(H)3	113.6980	0.000	1	113.6980	0.000	1	113.6197	20.767	61	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCN)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCN)	C(NCC)(H)3	C(NCC)(H)3	114.1390	0.000	1	114.1390	0.000	1	113.6197	20.767	61	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CCO)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CCO)	C(NCC)(H)3	C(NCC)(H)3	111.6090	0.000	1	111.6090	0.000	1	113.6197	20.767	61	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CHN)	C(NCC)(H)3	C(NCC)(H)3	116.2670	0.000	1	116.2670	0.000	1	113.6197	20.767	61	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CHO)	C(NCC)(H)3	C(NCC)(H)3	110.2514	13.451	7	110.2514	180.923	7	113.6197	20.767	61	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CNN)	C(NCC)(H)3	C(NCC)(H)3	114.0779	1.126	48	114.0779	1.268	48	113.6197	20.767	61	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(H)3	N(CH3)2(CNO)	C(NCC)(H)3	C(NCC)(H)3	113.7940	0.106	2	113.7940	0.011	2	113.6197	20.767	61	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NCH)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NCH)	C(NCN)(H)3	C(NCN)(H)3	111.5495	0.737	4	111.5495	0.543	4	111.3177	0.456	6	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(NHP)	C(NCN)(H)3	C(NCN)(H)3	N(CH3)2(NHP)	C(NCN)(H)3	C(NCN)(H)3	110.8540	0.074	2	110.8540	0.005	2	111.3177	0.456	6	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:P-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(PNN)	C(NCP)(H)3	C(NCP)(H)3	N(CH3)2(PNN)	C(NCP)(H)3	C(NCP)(H)3	111.4875	1.459	4	111.4875	2.129	4	111.4875	2.129	4	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:S-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(SNN)	C(NCS)(H)3	C(NCS)(H)3	N(CH3)2(SNN)	C(NCS)(H)3	C(NCS)(H)3	113.6664	2.172	29	113.6664	4.718	29	113.6664	4.718	29	113.4098	14.469	100	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-3:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(NCH)	C(CNO)(NCN)(H)2	C(NCN)(H)3	N(CCHH)(CH3)(NCH)	C(CNO)(NCN)(H)2	C(NCN)(H)3	112.6513	0.216	3	112.6513	0.047	3	112.6513	0.047	3	118.3824	32.827	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	C(NCN)(H)3	N(CC[6a]HH)(CH3)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	C(NCN)(H)3	113.2400	0.271	3	113.2400	0.073	3	113.2400	0.073	3	118.3824	32.827	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-3:	N[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]2)(NCN)(H)2	C(NCN)(H)3	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]2)(NCN)(H)2	C(NCN)(H)3	125.0075	0.917	2	125.0075	0.841	2	123.8192	1.127	6	118.3824	32.827	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-3:	N[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]N[5a])(NCN)(H)2	C(NCN)(H)3	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]N[5a])(NCN)(H)2	C(NCN)(H)3	123.2250	0.432	4	123.2250	0.186	4	123.8192	1.127	6	118.3824	32.827	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(H)2	115.4580	0.000	1	115.4580	0.000	1	115.4580	0.000	1	115.3884	18.393	46	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(NOO)	C(COO)(NCN)(H)2	C(COO)(NCN)(H)2	N(CCHH)2(NOO)	C(COO)(NCN)(H)2	C(COO)(NCN)(H)2	122.9650	0.000	1	122.9650	0.000	1	122.9650	0.000	1	115.3884	18.393	46	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	C[5a]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[5]HH)(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	C(C[5]N[5]2)(NCN)(H)2	N(CC[5a]HH)(CC[5]HH)(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	C(C[5]N[5]2)(NCN)(H)2	118.9400	0.000	1	118.9400	0.000	1	118.9400	0.000	1	115.3884	18.393	46	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	C(CNO)(NCN)(H)2	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	C(CNO)(NCN)(H)2	113.2216	2.138	32	113.2216	4.570	32	113.1657	4.530	33	115.3884	18.393	46	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]N[6a])(NCN)(H)2	C(CNO)(NCN)(H)2	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]N[6a])(NCN)(H)2	C(CNO)(NCN)(H)2	111.3770	0.000	1	111.3770	0.000	1	113.1657	4.530	33	115.3884	18.393	46	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(NCC)	C(C[6a]C[6a]2)(NCN)(H)2	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[6a]HH)2(NCC)	C(C[6a]C[6a]2)(NCN)(H)2	C(C[6a]C[6a]2)(NCN)(H)2	114.5350	0.000	1	114.5350	0.000	1	114.5350	0.000	1	115.3884	18.393	46	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	N-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CHHN)2(NOO)	C(NCN)2(H)2	C(NCN)2(H)2	N(CHHN)2(NOO)	C(NCN)2(H)2	C(NCN)2(H)2	122.3891	0.990	9	122.3891	0.980	9	122.3891	0.980	9	115.3884	18.393	46	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	C(CHHN)(NCC)(H)2	115.9740	0.000	1	115.9740	0.000	1	115.9740	0.000	1	114.4573	7.686	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCH)	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCH)	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(CH3)(NCC)(H)2	110.9390	0.000	1	110.9390	0.000	1	113.7985	16.353	2	114.4573	7.686	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	116.6580	0.000	1	116.6580	0.000	1	113.7985	16.353	2	114.4573	7.686	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	C(CH3)(NCN)(H)2	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	C(CH3)(NCN)(H)2	115.3495	0.135	2	115.3495	0.018	2	113.5907	9.290	3	114.4573	7.686	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	C(CCHH)(NCN)(H)2	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	C(CCHH)(NCN)(H)2	110.0730	0.000	1	110.0730	0.000	1	113.5907	9.290	3	114.4573	7.686	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:P-3:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(PNN)	C(C[6a]C[6a]2)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(CCHH)(PNN)	C(C[6a]C[6a]2)(NCP)(H)2	C(CHHN)(NCP)(H)2	116.8580	0.000	1	116.8580	0.000	1	116.8580	0.000	1	114.4573	7.686	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:1:1:	4:3:3:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	C(CH3)(CNO)(NCN)(H)	N(CC[6a]HH)(CCCH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	C(CH3)(CNO)(NCN)(H)	110.2140	0.000	1	110.2140	0.000	1	110.2140	0.000	1	110.2140	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:1:1:1:	C-4:C-4:S-3:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]2H)(CH3)(SCO)	C(C[6a]C[6a]2)2(NCS)(H)	C(NCS)(H)3	N(CC[6a]2H)(CH3)(SCO)	C(C[6a]C[6a]2)2(NCS)(H)	C(NCS)(H)3	120.9940	0.000	1	120.9940	0.000	1	120.9940	0.000	1	120.9940	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:1:	C-4:C-4:N-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[6a]CH)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	C(C[6a]C[6a]2)(NCN)(H)2	110.4770	0.000	1	110.4770	0.000	1	110.4770	0.000	1	112.8810	11.558	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:3:3:1:	3:3:1:1:	C-4:C-4:S-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]2H)(CC[6a]HH)(SCO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCS)(H)	C(C[6a]C[6a,6a]2)(NCS)(H)2	N(CC[6a]2H)(CC[6a]HH)(SCO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCS)(H)	C(C[6a]C[6a,6a]2)(NCS)(H)2	115.2850	0.000	1	115.2850	0.000	1	115.2850	0.000	1	112.8810	11.558	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	3:1:1:1:	C-4:C-4:S-3:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)(SCO)	C(C[6a]C[6a]2)(CHHP)(NCS)(H)	C(NCS)(H)3	N(CC[6a]CH)(CH3)(SCO)	C(C[6a]C[6a]2)(CHHP)(NCS)(H)	C(NCS)(H)3	120.2890	0.000	1	120.2890	0.000	1	120.2890	0.000	1	120.2890	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	3:4:3:1:	4:3:1:1:	C-4:C-4:S-3:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(SCO)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(CCHH)(NCS)(H)2	N(CC[6a]CH)(CCHH)(SCO)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(CCHH)(NCS)(H)2	119.7620	0.000	1	119.7620	0.000	1	119.7620	0.000	1	119.7620	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(CNN)	C(CN[5]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)(CNN)	C(CN[5]HH)(NCC)(H)2	C(NCC)(H)3	112.2310	0.000	1	112.2310	0.000	1	112.2310	0.000	1	114.3430	3.348	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(NNO)	C(CCHH)(NCN)(H)2	C(NCN)(H)3	N(CCHH)(CH3)(NNO)	C(CCHH)(NCN)(H)2	C(NCN)(H)3	115.4490	0.000	1	115.4490	0.000	1	115.4490	0.000	1	114.3430	3.348	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(PCC)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	N(CCHH)(CH3)(PCC)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	115.3490	0.000	1	115.3490	0.000	1	115.3490	0.000	1	114.3430	3.348	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	C(CHN)(NCC)(H)2	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	C(CHN)(NCC)(H)2	109.3290	0.000	1	109.3290	0.000	1	112.7250	23.066	2	113.3291	5.549	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	C(CNO)(NCC)(H)2	116.1210	0.000	1	116.1210	0.000	1	112.7250	23.066	2	113.3291	5.549	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(NCC)	C(CCHH)(NCN)(H)2	C(CCH)(NCN)(H)2	N(CCHH)2(NCC)	C(CCHH)(NCN)(H)2	C(CCH)(NCN)(H)2	114.1040	0.000	1	114.1040	0.000	1	113.5708	2.302	5	113.3291	5.549	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(NCH)	C(CCCH)(NCN)(H)2	C(CNO)(NCN)(H)2	N(CCHH)2(NCH)	C(CCCH)(NCN)(H)2	C(CNO)(NCN)(H)2	113.4375	1.718	4	113.4375	2.950	4	113.5708	2.302	5	113.3291	5.549	7	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCC)	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CCC)	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(H)2	113.2200	0.314	2	113.2200	0.099	2	114.1135	5.853	15	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CCC)	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CCC)	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	110.6383	0.353	3	110.6383	0.125	3	114.1135	5.853	15	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHH)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CHH)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	113.8850	0.000	1	113.8850	0.000	1	114.1135	5.853	15	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHH)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CHH)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	119.9490	0.000	1	119.9490	0.000	1	114.1135	5.853	15	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	114.1250	0.000	1	114.1250	0.000	1	114.1135	5.853	15	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	114.7650	0.834	2	114.7650	0.696	2	114.1135	5.853	15	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.3605	0.729	2	115.3605	0.531	2	114.1135	5.853	15	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	116.0700	0.000	1	116.0700	0.000	1	114.1135	5.853	15	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CZrC)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CZrC)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	114.5340	0.536	2	114.5340	0.287	2	114.1135	5.853	15	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(NCH)	C(CCHH)(NCN)(H)2	C(CCHH)(NCN)(H)2	N(CCHH)2(NCH)	C(CCHH)(NCN)(H)2	C(CCHH)(NCN)(H)2	115.4460	1.059	15	115.4460	1.121	15	116.0404	6.699	16	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(NOO)	C(CHNN)(NCN)(H)2	C(CHNN)(NCN)(H)2	N(CCHH)2(NOO)	C(CHNN)(NCN)(H)2	C(CHNN)(NCN)(H)2	124.9560	0.000	1	124.9560	0.000	1	116.0404	6.699	16	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(OIn2)	C(CC[6a]HH)(NCO)(H)2	C(CC[6]HH)(NCO)(H)2	N(CCHH)2(OIn2)	C(CC[6a]HH)(NCO)(H)2	C(CC[6]HH)(NCO)(H)2	111.5810	0.000	1	111.5810	0.000	1	111.5810	0.000	1	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PNN)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PNN)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.6245	1.474	2	115.6245	2.174	2	114.7823	2.791	9	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	114.5417	1.748	7	114.5417	3.055	7	114.7823	2.791	9	114.9505	6.147	41	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:S-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(SCO)	C(CCCH)(CNO)(NCS)(H)	C(NCS)(H)3	N(CCCH)(CH3)(SCO)	C(CCCH)(CNO)(NCS)(H)	C(NCS)(H)3	118.1880	0.000	1	118.1880	0.000	1	117.1875	2.002	2	117.1875	2.002	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:S-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)(SCO)	C(CC[6a]HH)(CNO)(NCS)(H)	C(NCS)(H)3	N(CCCH)(CH3)(SCO)	C(CC[6a]HH)(CNO)(NCS)(H)	C(NCS)(H)3	116.1870	0.000	1	116.1870	0.000	1	117.1875	2.002	2	117.1875	2.002	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:3:3:1:	4:3:1:1:	C-4:C-4:N-3:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(NCH)	C(CH3)(CNO)(NCN)(H)	C(CCCH)(NCN)(H)2	N(CCCH)(CCHH)(NCH)	C(CH3)(CNO)(NCN)(H)	C(CCCH)(NCN)(H)2	111.8375	0.960	2	111.8375	0.921	2	111.8375	0.921	2	111.8375	0.921	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	3:3:1:1:	C-4:C-4:S-3:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(SCO)	C(CC[5]HH)(CHHO)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)(CCCH)(SCO)	C(CC[5]HH)(CHHO)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	111.9587	0.453	3	111.9587	0.205	3	111.9587	0.205	3	111.9587	0.205	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:O-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(OAl2)	C(CH3)2(NCO)(H)	C(CH3)2(NCO)(H)	N(CCCH)2(OAl2)	C(CH3)2(NCO)(H)	C(CH3)2(NCO)(H)	113.9270	0.000	1	113.9270	0.000	1	113.9270	0.000	1	116.4937	3.178	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PCC)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PCC)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	118.7140	0.000	1	118.7140	0.000	1	116.6770	2.879	14	116.4937	3.178	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PCN)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PCN)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.0387	0.572	3	116.0387	0.327	3	116.6770	2.879	14	116.4937	3.178	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PMoP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PMoP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.7595	0.945	2	116.7595	0.894	2	116.6770	2.879	14	116.4937	3.178	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PNN)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PNN)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	117.6400	2.456	3	117.6400	6.030	3	116.6770	2.879	14	116.4937	3.178	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.0850	0.597	2	114.0850	0.356	2	116.6770	2.879	14	116.4937	3.178	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PNV)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PNV)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	117.5780	0.000	1	117.5780	0.000	1	116.6770	2.879	14	116.4937	3.178	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PPP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PPP)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.7640	0.000	1	116.7640	0.000	1	116.6770	2.879	14	116.4937	3.178	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:3:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PPW)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PPW)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	117.6970	0.000	1	117.6970	0.000	1	116.6770	2.879	14	116.4937	3.178	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	2:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	O-2:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHO)(CH3)2	C(OGe[6])(NCC)(H)2	C(NCC)(H)3	N(CHHO)(CH3)2	C(OGe[6])(NCC)(H)2	C(NCC)(H)3	110.1490	2.025	2	110.1490	4.101	2	110.1490	4.101	2	110.1490	4.101	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	B[5,5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[5,5]B[5,5]N[5,6]2)(CH3)2	C(NB[5,5]C)(H)3	C(NB[5,5]C)(H)3	N(B[5,5]B[5,5]N[5,6]2)(CH3)2	C(NB[5,5]C)(H)3	C(NB[5,5]C)(H)3	109.4915	0.101	2	109.4915	0.010	2	109.4915	0.010	2	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	B[5a]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[5a]B[5a]S[5a]2)(CH3)2	C(NB[5a]C)(H)3	C(NB[5a]C)(H)3	N(B[5a]B[5a]S[5a]2)(CH3)2	C(NB[5a]C)(H)3	C(NB[5a]C)(H)3	108.3080	0.000	1	108.3080	0.000	1	108.3080	0.000	1	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CAlNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CAlNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.6020	0.064	2	115.6020	0.004	2	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CBHH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CBHH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.2290	0.000	1	109.2290	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC3)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC3)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.4630	0.000	1	109.4630	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CCCH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.3885	0.744	19	110.3885	0.554	19	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CCHH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.2975	1.822	265	109.2975	3.319	265	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[3]HH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[3]HH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.6295	0.634	2	110.6295	0.402	2	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]CH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5]CH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.8110	1.284	37	109.8110	1.649	37	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]HH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5]HH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.2060	0.811	50	110.2060	0.658	50	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]HH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[5a]HH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.0468	0.666	14	110.0468	0.443	14	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]CH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6]CH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.0800	2.092	2	109.0800	4.375	2	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6]HH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.9165	1.272	8	109.9165	1.618	8	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]2H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]2H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.0255	0.821	2	109.0255	0.674	2	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CC)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]CC)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.2853	0.857	3	109.2853	0.735	3	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]CH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.6817	1.138	3	109.6817	1.295	3	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]C[5]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]C[5]H)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.1600	0.239	3	110.1600	0.057	3	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]C[6]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]C[6]O)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	108.4510	0.000	1	108.4510	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CC[6a]HH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.0242	1.031	119	110.0242	1.063	119	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CDyNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CDyNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.3810	0.000	1	115.3810	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CErNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CErNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.9305	0.812	2	115.9305	0.660	2	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CFFN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CFFN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.6020	0.000	1	110.6020	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CFeCC)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CFeCC)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.4120	0.000	1	115.4120	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CGdNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CGdNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.6860	0.000	1	116.6860	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)3	C(NCC)(H)3	C(NCC)(H)3	N(CH3)3	C(NCC)(H)3	C(NCC)(H)3	113.2605	4.202	8	113.2605	17.653	8	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CHHN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.9915	0.979	2	110.9915	0.959	2	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CHHO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.6750	0.000	1	109.6750	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHOU)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CHOU)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	119.2150	0.000	1	119.2150	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHOY)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CHOY)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.3540	0.000	1	114.3540	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHPP)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CHPP)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.7588	2.025	6	114.7588	4.101	6	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHfNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CHfNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.6175	0.828	4	116.6175	0.685	4	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CIrNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CIrNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.8500	0.000	1	115.8500	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CLiNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CLiNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.2120	0.000	1	115.2120	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CMgNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CMgNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.5060	0.467	4	113.5060	0.219	4	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CNNW)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CNNW)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.9490	0.000	1	114.9490	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CNNY)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CNNY)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.3945	1.049	2	115.3945	1.100	2	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CPuCO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CPuCO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	117.5825	1.137	4	117.5825	1.294	4	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSSW)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CSSW)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	124.1050	0.000	1	124.1050	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CScNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CScNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.8877	0.563	3	115.8877	0.317	3	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSiHH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CSiHH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	110.3810	0.375	2	110.3810	0.140	2	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSnHH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CSnHH)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	109.6240	0.161	2	109.6240	0.026	2	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSnNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CSnNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.5902	0.644	4	115.5902	0.415	4	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSnNO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CSnNO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	114.1920	0.000	1	114.1920	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CTaNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CTaNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.3090	0.878	8	115.3090	0.771	8	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CThCO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CThCO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	113.1000	0.000	1	113.1000	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CTiCN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CTiCN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.2650	0.000	1	116.2650	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CTiNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CTiNN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	115.6410	0.966	3	115.6410	0.934	3	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CTiNO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CTiNO)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	116.3510	0.856	2	116.3510	0.732	2	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CZrCN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	N(CZrCN)(CH3)2	C(NCC)(H)3	C(NCC)(H)3	111.5200	0.000	1	111.5200	0.000	1	110.2808	5.736	603	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	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	C(NCN)(H)3	N(CH3)2(NH3)	C(NCN)(H)3	C(NCN)(H)3	110.6870	0.000	1	110.6870	0.000	1	110.6870	0.000	1	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:P-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(PN3)	C(NCP)(H)3	C(NCP)(H)3	N(CH3)2(PN3)	C(NCP)(H)3	C(NCP)(H)3	112.2261	1.045	36	112.2261	1.093	36	112.2794	1.167	37	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:P-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CH3)2(PO3)	C(NCP)(H)3	C(NCP)(H)3	N(CH3)2(PO3)	C(NCP)(H)3	C(NCP)(H)3	114.1970	0.000	1	114.1970	0.000	1	112.2794	1.167	37	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[4,5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4,5]Ge[4,5]C[4]C[5])(CH3)2	C(NC[4,5]C)(H)3	C(NC[4,5]C)(H)3	N(C[4,5]Ge[4,5]C[4]C[5])(CH3)2	C(NC[4,5]C)(H)3	C(NC[4,5]C)(H)3	110.1800	0.000	1	110.1800	0.000	1	110.1800	0.000	1	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[4]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4]C[4]2C[5])(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	N(C[4]C[4]2C[5])(CH3)2	C(NC[4]C)(H)3	C(NC[4]C)(H)3	110.1490	2.543	2	110.1490	6.466	2	110.1490	6.466	2	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5,6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5,6]C[5,6]C[6]O[5])(CH3)2	C(NC[5,6]C)(H)3	C(NC[5,6]C)(H)3	N(C[5,6]C[5,6]C[6]O[5])(CH3)2	C(NC[5,6]C)(H)3	C(NC[5,6]C)(H)3	110.1630	0.000	1	110.1630	0.000	1	110.1630	0.000	1	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,5]C[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5,5]C[5]2)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	110.9940	0.000	1	110.9940	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,5]C[5]Zr)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5,5]C[5]Zr)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	117.9800	0.000	1	117.9800	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,6a]C[5,5]H)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5,6a]C[5,5]H)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	112.6070	0.000	1	112.6070	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,6a]C[6a]O[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5,6a]C[6a]O[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	110.9730	0.000	1	110.9730	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5,6a]O[5]H)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5,6a]O[5]H)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	111.8510	0.000	1	111.8510	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2Fe)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2Fe)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	110.8950	2.788	3	110.8950	7.774	3	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2Mn)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2Mn)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	108.7990	0.000	2	108.7990	0.000	2	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2Mo)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2Mo)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	114.4110	3.601	2	114.4110	12.964	2	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2Ru)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2Ru)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	112.4493	3.631	3	112.4493	13.184	3	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2Ti)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2Ti)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	117.0250	0.000	1	117.0250	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]2Zr)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]2Zr)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	117.1010	0.000	1	117.1010	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[5]O[5]H)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[5]O[5]H)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	111.3680	0.000	1	111.3680	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]C[6a]C[5]O[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]C[6a]C[5]O[5])(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	110.7160	0.000	1	110.7160	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]Ge[4,5]C[5]C)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]Ge[4,5]C[5]C)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	110.9010	0.000	1	110.9010	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[5]N[5,5a]C[5]H)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	N(C[5]N[5,5a]C[5]H)(CH3)2	C(NC[5]C)(H)3	C(NC[5]C)(H)3	112.5060	0.000	1	112.5060	0.000	1	112.4036	9.042	21	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6,6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6,6]C[3x6]2H)(CH3)2	C(NC[6,6]C)(H)3	C(NC[6,6]C)(H)3	N(C[6,6]C[3x6]2H)(CH3)2	C(NC[6,6]C)(H)3	C(NC[6,6]C)(H)3	107.1310	0.252	3	107.1310	0.063	3	107.6808	1.251	4	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6,6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6,6]C[6,6]C[6]O[6])(CH3)2	C(NC[6,6]C)(H)3	C(NC[6,6]C)(H)3	N(C[6,6]C[6,6]C[6]O[6])(CH3)2	C(NC[6,6]C)(H)3	C(NC[6,6]C)(H)3	109.3300	0.000	1	109.3300	0.000	1	107.6808	1.251	4	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[5a,6]C[6,6]H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[5a,6]C[6,6]H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	111.1250	0.000	1	111.1250	0.000	1	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6,6]C[6]H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6,6]C[6]H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	112.3950	0.000	1	112.3950	0.000	1	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6,6a]N[6]H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6,6a]N[6]H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	113.6040	0.000	1	113.6040	0.000	1	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2Cr)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]2Cr)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	116.6335	0.971	4	116.6335	0.942	4	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2Fe)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]2Fe)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	112.3130	0.000	1	112.3130	0.000	1	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]2H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	109.9228	1.100	32	109.9228	1.211	32	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2Pd)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]2Pd)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	110.3630	0.414	2	110.3630	0.172	2	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2Rh)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]2Rh)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	115.5910	0.000	1	115.5910	0.000	1	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2Ru)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]2Ru)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	112.7498	2.741	4	112.7498	7.510	4	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]3)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]3)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	107.8765	0.722	2	107.8765	0.521	2	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]O[6]H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6]O[6]H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	111.8690	0.000	1	111.8690	0.000	1	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6a]C[6]2)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]C[6a]C[6]2)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	110.9220	0.000	1	110.9220	0.000	1	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]N[5a,6]C[6]H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	N(C[6]N[5a,6]C[6]H)(CH3)2	C(NC[6]C)(H)3	C(NC[6]C)(H)3	111.4840	0.000	1	111.4840	0.000	1	110.9778	5.740	52	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Ga[5,5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Ga[5,5]O[5,5]N[5]2)(CH3)2	C(NGa[5,5]C)(H)3	C(NGa[5,5]C)(H)3	N(Ga[5,5]O[5,5]N[5]2)(CH3)2	C(NGa[5,5]C)(H)3	C(NGa[5,5]C)(H)3	112.7770	0.000	1	112.7770	0.000	1	112.7770	0.000	1	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Ga[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Ga[6]N[6]O[6]N)(CH3)2	C(NGa[6]C)(H)3	C(NGa[6]C)(H)3	N(Ga[6]N[6]O[6]N)(CH3)2	C(NGa[6]C)(H)3	C(NGa[6]C)(H)3	110.8080	0.764	2	110.8080	0.583	2	110.8080	0.583	2	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Ge-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(GeN3)(CH3)2	C(NGeC)(H)3	C(NGeC)(H)3	N(GeN3)(CH3)2	C(NGeC)(H)3	C(NGeC)(H)3	111.9410	0.563	2	111.9410	0.317	2	111.9410	0.317	2	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	N-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NFe2C)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NFe2C)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	111.1970	0.000	1	111.1970	0.000	1	111.4435	0.122	2	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	N-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NPt2H)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	N(NPt2H)(CH3)2	C(NCN)(H)3	C(NCN)(H)3	111.6900	0.000	1	111.6900	0.000	1	111.4435	0.122	2	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	N[4]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(N[4]Ga[4]2H)(CH3)2	C(NN[4]C)(H)3	C(NN[4]C)(H)3	N(N[4]Ga[4]2H)(CH3)2	C(NN[4]C)(H)3	C(NN[4]C)(H)3	109.3996	1.035	5	109.3996	1.071	5	109.3996	1.071	5	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PBNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PBNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.0210	1.704	2	112.0210	2.904	2	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PBrNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PBrNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.4410	1.014	2	112.4410	1.028	2	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PCCW)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PCCW)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	110.8485	0.059	2	110.8485	0.003	2	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PCNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PCNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.6872	2.593	5	112.6872	6.723	5	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PCOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PCOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	115.2820	0.000	1	115.2820	0.000	1	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[5]CN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PC[5]CN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	111.4920	0.000	1	111.4920	0.000	1	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PC[6a]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.4032	0.484	8	112.4032	0.234	8	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PClOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PClOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.9030	0.000	1	113.9030	0.000	1	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PFeNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PFeNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	111.8280	1.493	3	111.8280	2.230	3	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PINN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PINN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	114.4495	0.524	2	114.4495	0.275	2	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.5575	1.383	59	113.5575	1.913	59	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PNNP)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PNNP)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.4750	0.280	4	113.4750	0.078	4	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PNNS)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PNNS)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.1535	1.214	4	112.1535	1.473	4	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PNOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PNOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.3829	1.058	8	113.3829	1.120	8	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PN[5]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PN[5]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	111.5470	0.000	1	111.5470	0.000	1	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PN[5a]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PN[5a]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.8108	1.288	5	113.8108	1.658	5	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PN[6]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PN[6]NO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	115.0390	0.297	2	115.0390	0.088	2	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(POOS)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(POOS)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	115.6700	0.000	1	115.6700	0.000	1	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PPdNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PPdNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.7088	1.251	9	112.7088	1.565	9	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PPdOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PPdOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.2990	0.000	1	112.2990	0.000	1	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PPtNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PPtNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	109.9760	0.000	1	109.9760	0.000	1	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PRhNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PRhNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	111.6976	0.981	8	111.6976	0.962	8	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PRuNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PRuNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.6580	0.764	4	112.6580	0.584	4	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PSeNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PSeNN)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.9412	1.729	4	113.9412	2.990	4	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PSeOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PSeOO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	116.4070	0.000	1	116.4070	0.000	1	113.1453	2.246	139	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]C[5,5]C[5]Se)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]C[5,5]C[5]Se)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	113.9270	0.673	2	113.9270	0.453	2	113.6590	1.235	7	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	114.2223	0.530	3	114.2223	0.281	3	113.6590	1.235	7	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]C[5,6a]P[5]O)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]C[5,6a]P[5]O)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	111.3580	0.000	1	111.3580	0.000	1	113.6590	1.235	7	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[5]N[5,6]2Co)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	N(P[5]N[5,6]2Co)(CH3)2	C(NP[5]C)(H)3	C(NP[5]C)(H)3	113.7340	0.000	1	113.7340	0.000	1	113.6590	1.235	7	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[6]C[6]2Fe)(CH3)2	C(NP[6]C)(H)3	C(NP[6]C)(H)3	N(P[6]C[6]2Fe)(CH3)2	C(NP[6]C)(H)3	C(NP[6]C)(H)3	114.1497	0.805	3	114.1497	0.649	3	113.1665	1.273	15	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(P[6]N[6]2Cl)(CH3)2	C(NP[6]C)(H)3	C(NP[6]C)(H)3	N(P[6]N[6]2Cl)(CH3)2	C(NP[6]C)(H)3	C(NP[6]C)(H)3	112.9207	1.083	12	112.9207	1.172	12	113.1665	1.273	15	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SCOO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	N(SCOO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	114.6456	0.530	5	114.6456	0.281	5	114.7903	2.323	44	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[5a]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	N(SC[5a]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	112.4980	0.000	1	112.4980	0.000	1	114.7903	2.323	44	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	N(SC[6]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	113.3115	0.168	2	113.3115	0.028	2	114.7903	2.323	44	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	N(SC[6a]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	114.1160	1.146	3	114.1160	1.314	3	114.7903	2.323	44	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SNNO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	N(SNNO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	115.2295	1.656	6	115.2295	2.742	6	114.7903	2.323	44	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SNOO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	N(SNOO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	115.8380	2.632	2	115.8380	6.927	2	114.7903	2.323	44	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SN[5]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	N(SN[5]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	112.9810	0.000	1	112.9810	0.000	1	114.7903	2.323	44	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	C(NCS)(H)3	115.0017	1.570	24	115.0017	2.464	24	114.7903	2.323	44	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	S[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(S[5]C[5,6a]C[5,5]O)(CH3)2	C(NS[5]C)(H)3	C(NS[5]C)(H)3	N(S[5]C[5,6a]C[5,5]O)(CH3)2	C(NS[5]C)(H)3	C(NS[5]C)(H)3	112.5240	0.000	1	112.5240	0.000	1	112.5240	0.000	1	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiC3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	N(SiC3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	110.4354	1.380	10	110.4354	1.904	10	111.3835	4.414	16	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiCl2N)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	N(SiCl2N)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	117.5030	0.000	1	117.5030	0.000	1	111.3835	4.414	16	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiN3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	N(SiN3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	112.0558	0.305	5	112.0558	0.093	5	111.3835	4.414	16	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si[4]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Si[4]N[4]2Fe)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	N(Si[4]N[4]2Fe)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	110.7440	0.000	1	110.7440	0.000	1	111.0450	0.181	2	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si[4]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Si[4]N[4]2N)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	N(Si[4]N[4]2N)(CH3)2	C(NSi[4]C)(H)3	C(NSi[4]C)(H)3	111.3460	0.000	1	111.3460	0.000	1	111.0450	0.181	2	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Si[5]N[5]2Li)(CH3)2	C(NSi[5]C)(H)3	C(NSi[5]C)(H)3	N(Si[5]N[5]2Li)(CH3)2	C(NSi[5]C)(H)3	C(NSi[5]C)(H)3	112.7570	0.000	1	112.7570	0.000	1	112.7570	0.000	1	111.1467	6.613	962	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:2:1:1:	3:1:1:1:	S-4:C-4:C-4:	N-3:C-2:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(CC)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(CC)(H)2	C(NCS)(H)3	114.3310	0.000	1	114.3310	0.000	1	114.3310	0.000	1	114.3310	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:C-4:	N-3:C-2:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CCHH)2(CHHN)	C(NCC)(CN)(H)2	C(NCC)(CN)(H)2	N(CCHH)2(CHHN)	C(NCC)(CN)(H)2	C(NCC)(CN)(H)2	116.5255	0.551	2	116.5255	0.303	2	116.5255	0.303	2	114.7356	1.538	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:C-4:	N-3:S-2:H-1:H-1:	N-3:S-2:H-1:H-1:	N(CCCH)(CHHS)2	C(NCC)(SC)(H)2	C(NCC)(SC)(H)2	N(CCCH)(CHHS)2	C(NCC)(SC)(H)2	C(NCC)(SC)(H)2	113.9185	0.653	6	113.9185	0.427	6	114.3379	0.906	9	114.7356	1.538	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:C-4:	N-3:S-2:H-1:H-1:	N-3:S-2:H-1:H-1:	N(CCHH)(CHHS)2	C(NCC)(SC)(H)2	C(NCC)(SC)(H)2	N(CCHH)(CHHS)2	C(NCC)(SC)(H)2	C(NCC)(SC)(H)2	115.1767	0.987	3	115.1767	0.974	3	114.3379	0.906	9	114.7356	1.538	11	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:2:1:1:	3:3:1:1:	C-4:C-4:C-4:	N-3:C-2:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CCHH)2(CHHN)	C(NCC)(CN)(H)2	C(NCC)2(H)2	N(CCHH)2(CHHN)	C(NCC)(CN)(H)2	C(NCC)2(H)2	115.6377	1.496	4	115.6377	2.239	4	115.6377	2.239	4	115.6377	2.239	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(NCC)(H)3	N(CCCH)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(NCC)(H)3	110.9890	0.881	2	110.9890	0.776	2	110.4098	35.574	9	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CHH)(NCC)(H)2	C(NCC)(H)3	108.1046	16.432	2	108.1046	270.023	2	110.4098	35.574	9	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CNO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CNO)(NCC)(H)2	C(NCC)(H)3	111.0823	0.185	4	111.0823	0.034	4	110.4098	35.574	9	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(NCC)(H)3	111.1720	0.000	1	111.1720	0.000	1	110.4098	35.574	9	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]HH)(CH3)2	C(C[5]N[5]S[5])(NCC)(H)2	C(NCC)(H)3	N(CC[5]HH)(CH3)2	C(C[5]N[5]S[5])(NCC)(H)2	C(NCC)(H)3	111.3655	0.243	2	111.3655	0.059	2	111.1617	0.106	7	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]HH)2(CH3)	C(C[5]C[5]N[5])(NCC)(H)2	C(NCC)(H)3	N(CC[5]HH)2(CH3)	C(C[5]C[5]N[5])(NCC)(H)2	C(NCC)(H)3	111.0247	0.366	4	111.0247	0.134	4	111.1617	0.106	7	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]HH)(CC[5]HH)(CH3)	C(C[5]C[5]N[5])(NCC)(H)2	C(NCC)(H)3	N(CC[5a]HH)(CC[5]HH)(CH3)	C(C[5]C[5]N[5])(NCC)(H)2	C(NCC)(H)3	111.3020	0.000	1	111.3020	0.000	1	111.1617	0.106	7	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]HH)(CC[5]HH)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)3	N(CC[5a]HH)(CC[5]HH)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)3	111.3610	0.000	1	111.3610	0.000	1	110.1837	2.940	55	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)3	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)3	110.6721	1.157	24	110.6721	1.340	24	110.1837	2.940	55	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(NCC)(H)3	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(NCC)(H)3	109.8395	0.006	2	109.8395	0.000	2	110.1837	2.940	55	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]HH)(CH3)2	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C(NCC)(H)3	N(CC[5a]HH)(CH3)2	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C(NCC)(H)3	109.9170	0.247	2	109.9170	0.061	2	110.1837	2.940	55	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]HH)(CH3)2	C(C[5a]N[5a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[5a]HH)(CH3)2	C(C[5a]N[5a]2)(NCC)(H)2	C(NCC)(H)3	111.1730	2.550	2	111.1730	6.502	2	110.1837	2.940	55	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	C(NCC)(H)3	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	C(NCC)(H)3	111.7235	0.081	2	111.7235	0.007	2	110.1837	2.940	55	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)3	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(NCC)(H)3	109.4230	2.121	22	109.4230	4.497	22	110.1837	2.940	55	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[6]N[6])(NCC)(H)2	C(NCC)(H)3	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[6]N[6])(NCC)(H)2	C(NCC)(H)3	109.8360	0.000	1	109.8360	0.000	1	112.9752	3.912	33	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)(CH3)2	C(C[6]C[6]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6]HH)(CH3)2	C(C[6]C[6]2)(NCC)(H)2	C(NCC)(H)3	110.6765	0.088	2	110.6765	0.008	2	112.9752	3.912	33	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)(CH3)2	C(C[6]C[6]N[6])(NCC)(H)2	C(NCC)(H)3	N(CC[6]HH)(CH3)2	C(C[6]C[6]N[6])(NCC)(H)2	C(NCC)(H)3	110.3664	0.634	8	110.3664	0.402	8	112.9752	3.912	33	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)2(CH3)	C(C[6]C[6]N[6])(NCC)(H)2	C(NCC)(H)3	N(CC[6]HH)2(CH3)	C(C[6]C[6]N[6])(NCC)(H)2	C(NCC)(H)3	114.2755	0.701	22	114.2755	0.491	22	112.9752	3.912	33	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	110.2375	0.721	4	110.2375	0.520	4	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCCH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	109.3223	1.054	43	109.3223	1.111	43	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[5,6a]C[6a])(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[5,6a]C[6a])(NCC)(H)2	C(NCC)(H)3	110.9280	1.281	6	110.9280	1.642	6	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(NCC)(H)3	111.7220	2.196	2	111.7220	4.824	2	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	110.1244	1.462	33	110.1244	2.137	33	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NCC)(H)3	110.0645	0.110	2	110.0645	0.012	2	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]O[6a])(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]O[6a])(NCC)(H)2	C(NCC)(H)3	111.5590	0.000	1	111.5590	0.000	1	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CC[5]CC)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CC[5]CC)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	109.6330	0.000	1	109.6330	0.000	1	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(NCC)(H)3	110.4412	1.167	4	110.4412	1.361	4	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a,6a]C[6,6a])(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a,6a]C[6,6a])(NCC)(H)2	C(NCC)(H)3	110.4050	2.031	2	110.4050	4.124	2	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(NCC)(H)3	109.8432	1.864	4	109.8432	3.476	4	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	110.7931	1.226	218	110.7931	1.503	218	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NCC)(H)3	110.8318	0.397	6	110.8318	0.158	6	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CHHN)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CHHN)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	111.7305	0.709	2	111.7305	0.503	2	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CHHP)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CHHP)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	110.6795	0.486	2	110.6795	0.236	2	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CN[5a]HH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CN[5a]HH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	111.7530	0.000	1	111.7530	0.000	1	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(NCC)(H)3	111.5460	0.047	3	111.5460	0.002	3	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(NCC)(H)3	109.7417	0.834	3	109.7417	0.695	3	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(H)3	110.5777	1.120	38	110.5777	1.254	38	110.5292	1.672	375	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:N-3:F-1:F-1:	N-3:H-1:H-1:H-1:	N(CFFN)(CH3)2	C(NCC)2(F)2	C(NCC)(H)3	N(CFFN)(CH3)2	C(NCC)2(F)2	C(NCC)(H)3	113.8320	0.091	2	113.8320	0.008	2	113.8320	0.008	2	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CHHN)(CH3)	C(NCC)(NNP)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CHHN)(CH3)	C(NCC)(NNP)(H)2	C(NCC)(H)3	110.6120	3.483	2	110.6120	12.133	2	111.8798	7.426	5	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)2(CH3)	C(NCC)2(H)2	C(NCC)(H)3	N(CHHN)2(CH3)	C(NCC)2(H)2	C(NCC)(H)3	111.6180	0.000	1	111.6180	0.000	1	111.8798	7.426	5	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)2(CH3)	C(NSiC)(NCC)(H)2	C(NCC)(H)3	N(CHHN)2(CH3)	C(NSiC)(NCC)(H)2	C(NCC)(H)3	115.5560	0.000	1	115.5560	0.000	1	111.8798	7.426	5	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSiHH)(CHHN)(CH3)	C(NCC)2(H)2	C(NCC)(H)3	N(CSiHH)(CHHN)(CH3)	C(NCC)2(H)2	C(NCC)(H)3	111.0010	0.000	1	111.0010	0.000	1	111.8798	7.426	5	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	N[5a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CN[5a]HH)(CH3)	C(N[5a]C[5a,6a]N[5a])(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CN[5a]HH)(CH3)	C(N[5a]C[5a,6a]N[5a])(NCC)(H)2	C(NCC)(H)3	113.2010	0.000	1	113.2010	0.000	1	113.2010	0.000	1	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	S-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)(CHHS)(CH3)	C(SFe2)(NCC)(H)2	C(NCC)(H)3	N(CHHP)(CHHS)(CH3)	C(SFe2)(NCC)(H)2	C(NCC)(H)3	110.6820	0.000	1	110.6820	0.000	1	110.6820	0.000	1	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:P-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(PNNO)(CH3)	C(C[6a]C[6a]2)(NCP)(H)2	C(NCP)(H)3	N(CC[6a]HH)(PNNO)(CH3)	C(C[6a]C[6a]2)(NCP)(H)2	C(NCP)(H)3	114.6798	1.085	11	114.6798	1.178	11	114.6629	1.153	13	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:P-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(PNOO)(CH3)	C(C[6a]C[6a]2)(NCP)(H)2	C(NCP)(H)3	N(CC[6a]HH)(PNOO)(CH3)	C(C[6a]C[6a]2)(NCP)(H)2	C(NCP)(H)3	114.5700	1.428	2	114.5700	2.040	2	114.6629	1.153	13	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:S-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(SCOO)(CH3)	C(CN[6]O)(NCS)(H)2	C(NCS)(H)3	N(CCHH)(SCOO)(CH3)	C(CN[6]O)(NCS)(H)2	C(NCS)(H)3	117.3800	0.000	1	117.3800	0.000	1	117.3800	0.000	1	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(H)2	C(NCS)(H)3	N(CC[6a]HH)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(H)2	C(NCS)(H)3	113.2403	0.418	3	113.2403	0.175	3	113.2403	0.175	3	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C[4]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[4]C[4]2H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[4]C)(H)2	C(NC[4]C)(H)3	N(C[4]C[4]2H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[4]C)(H)2	C(NC[4]C)(H)3	111.0790	0.000	1	111.0790	0.000	1	111.0790	0.000	1	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6,6a]C[6]H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(H)3	N(C[6]C[6,6a]C[6]H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(H)3	111.2420	0.164	2	111.2420	0.027	2	110.4323	1.239	14	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(H)3	N(C[6]C[6]2H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(H)3	110.1705	1.115	11	110.1705	1.242	11	110.4323	1.239	14	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	C(NC[6]C)(H)3	N(C[6]C[6]2H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	C(NC[6]C)(H)3	111.6920	0.000	1	111.6920	0.000	1	110.4323	1.239	14	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CCS)(NCS)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CCHH)(CH3)	C(CCS)(NCS)(H)2	C(NCS)(H)3	115.0550	0.000	1	115.0550	0.000	1	116.8915	6.745	2	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCHH)(CH3)	C(COO)(NCS)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CCHH)(CH3)	C(COO)(NCS)(H)2	C(NCS)(H)3	118.7280	0.000	1	118.7280	0.000	1	116.8915	6.745	2	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	Si-4:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiCl2C)(CHHN)(CH3)	C(NSiC)(NCC)(H)2	C(NSiC)(H)3	N(SiCl2C)(CHHN)(CH3)	C(NSiC)(NCC)(H)2	C(NSiC)(H)3	118.1450	0.000	1	118.1450	0.000	1	118.1450	0.000	1	110.8533	3.605	523	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(COO)(NCC)(H)2	C(NCC)(CC)(H)2	N(CC[6a]HH)(CCHH)2	C(COO)(NCC)(H)2	C(NCC)(CC)(H)2	111.0660	0.880	2	111.0660	0.774	2	111.0660	0.774	2	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:S-2:H-1:H-1:	N(CCHH)(CHHS)2	C(COO)(NCC)(H)2	C(NCC)(SC)(H)2	N(CCHH)(CHHS)2	C(COO)(NCC)(H)2	C(NCC)(SC)(H)2	113.1100	3.823	4	113.1100	14.613	4	113.1100	14.613	4	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(CC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(CC)(H)2	111.0800	0.859	5	111.0800	0.738	5	111.1823	1.050	9	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NCC)(CC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NCC)(CC)(H)2	111.5020	2.080	2	111.5020	4.328	2	111.1823	1.050	9	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NCC)(CC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(NCC)(CC)(H)2	111.1185	0.924	2	111.1185	0.854	2	111.1823	1.050	9	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	S-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CCHH)(CHHS)2	C(SFe2)(NCC)(H)2	C(NCC)(CC)(H)2	N(CCHH)(CHHS)2	C(SFe2)(NCC)(H)2	C(NCC)(CC)(H)2	112.1575	0.214	2	112.1575	0.046	2	112.1575	0.046	2	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]N[5a])(NCS)(H)2	C(NCS)(CC)(H)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]N[5a])(NCS)(H)2	C(NCS)(CC)(H)2	114.6180	0.000	1	114.6180	0.000	1	114.7640	0.020	3	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]O[5a])(NCS)(H)2	C(NCS)(CC)(H)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]O[5a])(NCS)(H)2	C(NCS)(CC)(H)2	114.8370	0.089	2	114.8370	0.008	2	114.7640	0.020	3	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(NCS)(CC)(H)2	114.7390	0.089	3	114.7390	0.008	3	115.3378	0.518	6	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[5]O)(NCS)(H)2	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[5]O)(NCS)(H)2	C(NCS)(CC)(H)2	115.4070	0.000	1	115.4070	0.000	1	115.3378	0.518	6	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CSiC)(NCS)(H)2	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CSiC)(NCS)(H)2	C(NCS)(CC)(H)2	116.2015	0.052	2	116.2015	0.003	2	115.3378	0.518	6	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	S-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[5,6]C[6])(NCS)(H)2	C(NCS)(CC)(H)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[5,6]C[6])(NCS)(H)2	C(NCS)(CC)(H)2	115.7660	0.000	1	115.7660	0.000	1	115.4155	0.246	2	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	S-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2)(NCS)(H)2	C(NCS)(CC)(H)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2)(NCS)(H)2	C(NCS)(CC)(H)2	115.0650	0.000	1	115.0650	0.000	1	115.4155	0.246	2	113.0956	5.487	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:2:2:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-2:C-2:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(CC)2(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(CC)2(H)	112.4200	0.854	2	112.4200	0.730	2	112.4200	0.730	2	112.4200	0.730	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCCH)(CCHH)2	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	111.2950	0.000	1	111.2950	0.000	1	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)3	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	111.2560	0.000	1	111.2560	0.000	1	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CCN)(NCC)(H)2	C(CCN)(NCC)(H)2	N(CCHH)3	C(CCN)(NCC)(H)2	C(CCN)(NCC)(H)2	111.8140	0.000	1	111.8140	0.000	1	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CC[6a]C)(NCC)(H)2	C(CC[6a]C)(NCC)(H)2	N(CCHH)3	C(CC[6a]C)(NCC)(H)2	C(CC[6a]C)(NCC)(H)2	113.0000	0.000	1	113.0000	0.000	1	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CNO)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CCHH)3	C(CNO)(NCC)(H)2	C(CNO)(NCC)(H)2	112.6675	2.505	6	112.6675	6.276	6	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CNO)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)3	C(CNO)(NCC)(H)2	C(COO)(NCC)(H)2	110.9620	2.159	5	110.9620	4.660	5	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(COO)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)3	C(COO)(NCC)(H)2	C(COO)(NCC)(H)2	114.0670	0.659	3	114.0670	0.435	3	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[5a]HH)(CCHH)2	C(COO)(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[5a]HH)(CCHH)2	C(COO)(NCC)(H)2	C(COO)(NCC)(H)2	110.8570	0.000	1	110.8570	0.000	1	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)2	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CC[6a]CH)(CCHH)2	C(CCH)(NCC)(H)2	C(CCH)(NCC)(H)2	112.1015	0.129	2	112.1015	0.017	2	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)2	C(COO)(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[6a]CH)(CCHH)2	C(COO)(NCC)(H)2	C(COO)(NCC)(H)2	114.9400	0.000	1	114.9400	0.000	1	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(COO)(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(COO)(NCC)(H)2	C(COO)(NCC)(H)2	112.6022	2.060	6	112.6022	4.244	6	112.3569	3.840	28	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(CNO)(NCC)(H)2	C(NCC)2(H)2	N(CCHH)(CHHN)2	C(CNO)(NCC)(H)2	C(NCC)2(H)2	114.7010	0.922	4	114.7010	0.851	4	113.7964	4.729	5	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CHHN)	C(CC[6a]O)(NCC)(H)2	C(NC[6a]H)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CHHN)	C(CC[6a]O)(NCC)(H)2	C(NC[6a]H)(NCC)(H)2	110.1780	0.000	1	110.1780	0.000	1	113.7964	4.729	5	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[5]HH)2(CCHH)	C(C[5]N[5]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	N(CC[5]HH)2(CCHH)	C(C[5]N[5]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	112.0120	1.663	4	112.0120	2.766	4	112.1845	4.959	32	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[5]HH)2(CH3)	C(C[5]C[5]N[5])(NCC)(H)2	C(C[5]C[5]N[5])(NCC)(H)2	N(CC[5]HH)2(CH3)	C(C[5]C[5]N[5])(NCC)(H)2	C(C[5]C[5]N[5])(NCC)(H)2	114.0605	0.418	2	114.0605	0.175	2	112.1845	4.959	32	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[5]HH)3	C(C[5]N[5]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	N(CC[5]HH)3	C(C[5]N[5]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	112.0642	2.423	24	112.0642	5.872	24	112.1845	4.959	32	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)2	C(C[5]N[5]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	N(CC[6a]HH)(CC[5]HH)2	C(C[5]N[5]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	112.0975	1.634	2	112.0975	2.670	2	112.1845	4.959	32	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[5a]HH)(CCHH)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[5a]HH)(CCHH)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(COO)(NCC)(H)2	109.2075	0.408	2	109.2075	0.166	2	109.2075	0.166	2	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[5]HH)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5]C[5]N[5])(NCC)(H)2	N(CC[5a]HH)(CC[5]HH)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5]C[5]N[5])(NCC)(H)2	114.8640	0.000	1	114.8640	0.000	1	111.1342	3.410	15	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CC[5]HH)	C(C[5a]N[5a]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	N(CC[5a]HH)2(CC[5]HH)	C(C[5a]N[5a]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	110.8678	1.589	14	110.8678	2.526	14	111.1342	3.410	15	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CCCH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	N(CC[5a]HH)2(CCCH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	109.1660	0.000	1	109.1660	0.000	1	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	110.8270	0.000	1	110.8270	0.000	1	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	111.3375	0.459	2	111.3375	0.211	2	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	110.9340	0.000	1	110.9340	0.000	1	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CCHH)	C(C[5a]N[5a]2)(NCC)(H)2	C(C[5a]N[5a]2)(NCC)(H)2	N(CC[5a]HH)2(CCHH)	C(C[5a]N[5a]2)(NCC)(H)2	C(C[5a]N[5a]2)(NCC)(H)2	111.5145	1.073	2	111.5145	1.151	2	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CC[5]HH)	C(C[5a]N[5a]2)(NCC)(H)2	C(C[5a]N[5a]2)(NCC)(H)2	N(CC[5a]HH)2(CC[5]HH)	C(C[5a]N[5a]2)(NCC)(H)2	C(C[5a]N[5a]2)(NCC)(H)2	111.0033	2.155	7	111.0033	4.642	7	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CC[6]HH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	N(CC[5a]HH)2(CC[6]HH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	111.3980	0.000	1	111.3980	0.000	1	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CC[6a]HH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	N(CC[5a]HH)2(CC[6a]HH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	112.6470	0.000	1	112.6470	0.000	1	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	113.8580	0.000	1	113.8580	0.000	1	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	112.7520	3.303	11	112.7520	10.913	11	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)3	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	N(CC[5a]HH)3	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	113.1486	2.340	12	113.1486	5.475	12	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)3	C(C[5a]N[5a]2)(NCC)(H)2	C(C[5a]N[5a]2)(NCC)(H)2	N(CC[5a]HH)3	C(C[5a]N[5a]2)(NCC)(H)2	C(C[5a]N[5a]2)(NCC)(H)2	112.9975	3.584	21	112.9975	12.848	21	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)3	C(C[5a]N[5a]S[5a])(NCC)(H)2	C(C[5a]N[5a]S[5a])(NCC)(H)2	N(CC[5a]HH)3	C(C[5a]N[5a]S[5a])(NCC)(H)2	C(C[5a]N[5a]S[5a])(NCC)(H)2	112.1767	0.642	3	112.1767	0.413	3	112.4858	8.053	64	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CC[6]HH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(C[6]C[6]2)(NCC)(H)2	N(CC[5a]HH)2(CC[6]HH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(C[6]C[6]2)(NCC)(H)2	110.6785	1.036	2	110.6785	1.073	2	110.6785	1.073	2	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	113.7000	0.000	1	113.7000	0.000	1	111.1876	1.981	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.1505	1.261	2	111.1505	1.590	2	111.1876	1.981	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.7260	0.000	1	110.7260	0.000	1	111.1876	1.981	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	112.0760	0.204	2	112.0760	0.041	2	111.1876	1.981	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)2	C(C[5a]N[5a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)2	C(C[5a]N[5a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	109.6255	1.327	2	109.6255	1.762	2	111.1876	1.981	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)2(CC[6a]HH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]HH)2(CC[6a]HH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.8730	1.117	2	110.8730	1.248	2	111.1876	1.981	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(NCC)(H)2	C(NCC)2(H)2	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(NCC)(H)2	C(NCC)2(H)2	110.3320	0.000	1	110.3320	0.000	1	110.3320	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N[5]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CN[5]HH)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(N[5]C[5]N[5])(NCC)(H)2	N(CC[5a]HH)(CN[5]HH)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(N[5]C[5]N[5])(NCC)(H)2	112.8195	1.279	2	112.8195	1.636	2	112.8195	1.636	2	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CC[5a]HH)(CHHS)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CC[5a]HH)(CHHS)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(SFe2)(NCC)(H)2	110.9365	2.065	2	110.9365	4.266	2	111.4438	3.185	6	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CC[5a]HH)(CHHS)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CC[5a]HH)(CHHS)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(SFe2)(NCC)(H)2	111.6975	1.905	4	111.6975	3.628	4	111.4438	3.185	6	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6]HH)2(CC3)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	N(CC[6]HH)2(CC3)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	110.2919	0.808	17	110.2919	0.653	17	111.9241	11.131	56	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6]HH)2(CCHH)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	N(CC[6]HH)2(CCHH)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	111.8957	1.408	4	111.8957	1.982	4	111.9241	11.131	56	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6]HH)2(CH3)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	N(CC[6]HH)2(CH3)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	118.2259	0.734	11	118.2259	0.539	11	111.9241	11.131	56	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6]HH)2(CHHP)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	N(CC[6]HH)2(CHHP)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	111.9180	0.000	1	111.9180	0.000	1	111.9241	11.131	56	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6]HH)3	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	N(CC[6]HH)3	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	109.9136	1.006	21	109.9136	1.011	21	111.9241	11.131	56	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	112.3085	1.701	2	112.3085	2.892	2	111.9241	11.131	56	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(CC3)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)(CC3)	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.1380	0.000	1	110.1380	0.000	1	111.1684	3.773	5	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]N[6])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.4260	2.142	4	111.4260	4.589	4	111.1684	3.773	5	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(H)2	111.0565	1.841	2	111.0565	3.388	2	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCH)(NCC)(H)2	113.3930	0.000	1	113.3930	0.000	1	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]O)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]O)(NCC)(H)2	108.8470	0.000	1	108.8470	0.000	1	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CHS)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CHS)(NCC)(H)2	111.4670	0.000	1	111.4670	0.000	1	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(COO)(NCC)(H)2	112.6662	1.893	13	112.6662	3.584	13	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CNO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CNO)(NCC)(H)2	110.8830	0.000	1	110.8830	0.000	1	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(COO)(NCC)(H)2	110.7300	1.461	2	110.7300	2.134	2	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[5]H)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[5]H)(NCC)(H)2	110.0265	0.334	2	110.0265	0.112	2	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CNO)(NCC)(H)2	111.4035	1.731	14	111.4035	2.996	14	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(COO)(NCC)(H)2	113.8422	0.618	8	113.8422	0.382	8	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CNO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CNO)(NCC)(H)2	110.7887	0.985	6	110.7887	0.971	6	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(COO)(NCC)(H)2	111.3165	0.483	6	111.3165	0.233	6	111.8578	3.051	57	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	N(CC[6a]HH)(CC[5]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	112.0920	0.959	2	112.0920	0.919	2	111.2400	1.315	4	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	N(CC[6a]HH)(CC[5]HH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[5]N[5]2)(NCC)(H)2	110.3880	0.349	2	110.3880	0.122	2	111.2400	1.315	4	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6]C[6]N[6])(NCC)(H)2	114.2890	0.000	1	114.2890	0.000	1	110.6563	1.935	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[6]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2)(NCC)(H)2	N(CC[6a]HH)2(CC[6]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2)(NCC)(H)2	110.2930	0.733	10	110.2930	0.537	10	110.6563	1.935	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]C[6a]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]C[6a]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	109.2030	0.000	1	109.2030	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.0750	0.704	2	111.0750	0.496	2	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CC)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CC)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.7390	0.000	1	111.7390	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.6030	0.000	1	110.6030	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.8715	1.019	6	110.8715	1.038	6	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	111.9610	0.000	1	111.9610	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]C[3]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]C[3]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.6540	0.000	1	110.6540	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]C[5]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]C[5]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.2650	0.000	1	110.2650	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC3)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC3)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.6740	0.000	2	111.6740	0.000	2	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC3)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	N(CC[6a]HH)2(CC3)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	110.0770	0.000	1	110.0770	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.1226	1.241	36	111.1226	1.539	36	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.6848	1.820	6	110.6848	3.314	6	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	110.4422	1.250	5	110.4422	1.562	5	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	111.9730	0.000	1	111.9730	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.9829	1.486	71	110.9829	2.208	71	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.2535	0.592	4	110.2535	0.351	4	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	110.8011	1.247	30	110.8011	1.556	30	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHP)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCHP)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.3885	0.559	2	111.3885	0.313	2	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[3]CH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[3]CH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.3858	0.743	4	110.3858	0.552	4	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[3]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[3]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	108.7730	0.000	1	108.7730	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[5]CH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[5]CH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.3500	0.000	1	111.3500	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[5]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[5]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.0594	0.826	8	111.0594	0.681	8	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[6]CH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[6]CH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.7785	1.059	2	111.7785	1.121	2	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[6]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[6]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	109.3031	0.993	12	109.3031	0.986	12	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	109.1023	0.633	3	109.1023	0.400	3	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	112.8990	0.000	1	112.8990	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.0700	0.000	1	110.0700	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.0184	1.483	17	110.0184	2.199	17	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CHHP)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CHHP)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.1688	1.512	4	111.1688	2.286	4	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CLuNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CLuNN)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	113.6640	0.000	1	113.6640	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CN[5a]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CN[5a]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	113.4520	0.366	4	113.4520	0.134	4	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)3	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	N(CC[6a]HH)3	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	109.5797	0.742	4	109.5797	0.550	4	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)3	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)3	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.1210	0.000	1	110.1210	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)3	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)3	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	109.1230	0.000	1	109.1230	0.000	1	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)3	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	N(CC[6a]HH)3	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	111.0320	1.074	3	111.0320	1.153	3	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)3	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	N(CC[6a]HH)3	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	109.9353	1.113	3	109.9353	1.238	3	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)3	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	N(CC[6a]HH)3	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	109.6097	1.110	6	109.6097	1.232	6	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)3	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)3	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.5937	1.425	122	110.5937	2.031	122	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)3	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	N(CC[6a]HH)3	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	111.6329	1.594	11	111.6329	2.541	11	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)3	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)3	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.2521	1.141	35	111.2521	1.302	35	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)3	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	N(CC[6a]HH)3	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	110.8855	1.027	43	110.8855	1.055	43	110.7827	1.897	460	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)2(H)2	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)2(H)2	115.9780	0.000	1	115.9780	0.000	1	112.6416	6.903	5	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)2(H)2	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)2(H)2	109.0580	0.000	1	109.0580	0.000	1	112.6416	6.903	5	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a]H)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	C(NC[6a]H)(NCC)(H)2	112.2660	0.000	1	112.2660	0.000	1	112.6416	6.903	5	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CC[6a]HH)(CHHN)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NNP)(H)2	N(CC[6a]HH)(CHHN)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(NCC)(NNP)(H)2	112.9530	1.817	2	112.9530	3.302	2	112.6416	6.903	5	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N[5a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CN[5a]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(N[5a]N[5a]2)(NCC)(H)2	N(CC[6a]HH)2(CN[5a]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(N[5a]N[5a]2)(NCC)(H)2	113.2719	0.397	8	113.2719	0.157	8	113.2719	0.157	8	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-3:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]C)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]C)(NCC)(H)2	110.3810	1.235	2	110.3810	1.524	2	110.3810	1.524	2	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CC[6a]HH)(CHHS)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CC[6a]HH)(CHHS)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(SFe2)(NCC)(H)2	117.4095	1.397	2	117.4095	1.950	2	116.1543	15.181	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CC[6a]HH)(CHHS)2	C(C[6a]C[6a]2)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CC[6a]HH)(CHHS)2	C(C[6a]C[6a]2)(NCC)(H)2	C(SFe2)(NCC)(H)2	115.8405	4.322	8	115.8405	18.677	8	116.1543	15.181	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(NCuC)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)(CHHN)2	C(NCuC)(NCC)(H)2	C(CCH)(NCC)(H)2	115.9898	0.705	4	115.9898	0.497	4	115.9898	0.497	4	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CCCH)(CHHN)2	C(NCC)2(H)2	C(NCC)2(H)2	N(CCCH)(CHHN)2	C(NCC)2(H)2	C(NCC)2(H)2	113.1183	0.519	10	113.1183	0.269	10	114.1946	1.130	24	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(NCC)2(H)2	C(NCC)2(H)2	N(CCHH)(CHHN)2	C(NCC)2(H)2	C(NCC)2(H)2	114.9360	0.526	11	114.9360	0.277	11	114.1946	1.130	24	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(NCuC)(NCC)(H)2	C(NCuC)(NCC)(H)2	N(CCHH)(CHHN)2	C(NCuC)(NCC)(H)2	C(NCuC)(NCC)(H)2	115.3810	0.537	2	115.3810	0.289	2	114.1946	1.130	24	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N-3:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CHHN)2(CH3)	C(NSiC)(NCC)(H)2	C(NCC)2(H)2	N(CHHN)2(CH3)	C(NSiC)(NCC)(H)2	C(NCC)2(H)2	114.4300	0.000	1	114.4300	0.000	1	114.1946	1.130	24	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N[5]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CN[5]HH)2(CCHH)	C(N[5]C[5]2)(NCC)(H)2	C(COO)(NCC)(H)2	N(CN[5]HH)2(CCHH)	C(N[5]C[5]2)(NCC)(H)2	C(COO)(NCC)(H)2	114.0050	0.263	2	114.0050	0.069	2	114.0050	0.069	2	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N[5]-3:N-3:H-1:H-1:	N[5]-3:N-3:H-1:H-1:	N(CC[3x6]HH)(CN[5]HH)2	C(N[5]C[5]N[5])(NCC)(H)2	C(N[5]C[5]N[5])(NCC)(H)2	N(CC[3x6]HH)(CN[5]HH)2	C(N[5]C[5]N[5])(NCC)(H)2	C(N[5]C[5]N[5])(NCC)(H)2	120.5590	0.000	1	120.5590	0.000	1	114.5973	3.723	15	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N[5]-3:N-3:H-1:H-1:	N[5]-3:N-3:H-1:H-1:	N(CC[5a]HH)(CN[5]HH)2	C(N[5]C[5]N[5])(NCC)(H)2	C(N[5]C[5]N[5])(NCC)(H)2	N(CC[5a]HH)(CN[5]HH)2	C(N[5]C[5]N[5])(NCC)(H)2	C(N[5]C[5]N[5])(NCC)(H)2	113.9350	0.000	1	113.9350	0.000	1	114.5973	3.723	15	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N[5]-3:N-3:H-1:H-1:	N[5]-3:N-3:H-1:H-1:	N(CN[5]HH)2(CCHH)	C(N[5]C[5]2)(NCC)(H)2	C(N[5]C[5]2)(NCC)(H)2	N(CN[5]HH)2(CCHH)	C(N[5]C[5]2)(NCC)(H)2	C(N[5]C[5]2)(NCC)(H)2	112.8940	0.000	1	112.8940	0.000	1	114.5973	3.723	15	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N[5]-3:N-3:H-1:H-1:	N[5]-3:N-3:H-1:H-1:	N(CN[5]HH)3	C(N[5]C[5]N[5])(NCC)(H)2	C(N[5]C[5]N[5])(NCC)(H)2	N(CN[5]HH)3	C(N[5]C[5]N[5])(NCC)(H)2	C(N[5]C[5]N[5])(NCC)(H)2	114.2976	1.052	12	114.2976	1.106	12	114.5973	3.723	15	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CN[5a]HH)(CH3)	C(N[5a]C[5a,6a]N[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CN[5a]HH)(CH3)	C(N[5a]C[5a,6a]N[5a])(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	114.3490	0.000	1	114.3490	0.000	1	114.3490	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N[5a]-3:N-3:H-1:H-1:	N[5a]-3:N-3:H-1:H-1:	N(CN[5a]HH)2(CCHH)	C(N[5a]C[5a,6a]C[5a])(NCC)(H)2	C(N[5a]C[5a,6a]C[5a])(NCC)(H)2	N(CN[5a]HH)2(CCHH)	C(N[5a]C[5a,6a]C[5a])(NCC)(H)2	C(N[5a]C[5a,6a]C[5a])(NCC)(H)2	112.5310	0.000	1	112.5310	0.000	1	114.0269	2.735	7	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N[5a]-3:N-3:H-1:H-1:	N[5a]-3:N-3:H-1:H-1:	N(CN[5a]HH)3	C(N[5a]C[5a]N[5a])(NCC)(H)2	C(N[5a]C[5a]N[5a])(NCC)(H)2	N(CN[5a]HH)3	C(N[5a]C[5a]N[5a])(NCC)(H)2	C(N[5a]C[5a]N[5a])(NCC)(H)2	114.2762	1.661	6	114.2762	2.759	6	114.0269	2.735	7	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	P-3:N-3:H-1:H-1:	P-3:N-3:H-1:H-1:	N(CCCH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	C(PC[6a]C)(NCC)(H)2	N(CCCH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	C(PC[6a]C)(NCC)(H)2	112.1127	2.203	3	112.1127	4.854	3	112.1387	2.504	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	P-3:N-3:H-1:H-1:	P-3:N-3:H-1:H-1:	N(CC[6a]2H)(CHHP)2	C(PC[6]C)(NCC)(H)2	C(PC[6]C)(NCC)(H)2	N(CC[6a]2H)(CHHP)2	C(PC[6]C)(NCC)(H)2	C(PC[6]C)(NCC)(H)2	112.7970	0.000	1	112.7970	0.000	1	112.1387	2.504	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	P-3:N-3:H-1:H-1:	P-3:N-3:H-1:H-1:	N(CC[6a]CH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	C(PC[6a]C)(NCC)(H)2	N(CC[6a]CH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	C(PC[6a]C)(NCC)(H)2	113.3503	0.658	3	113.3503	0.432	3	112.1387	2.504	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	P-3:N-3:H-1:H-1:	P-3:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	C(PC[6a]C)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	C(PC[6a]C)(NCC)(H)2	111.5260	0.000	1	111.5260	0.000	1	112.1387	2.504	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	P-3:N-3:H-1:H-1:	P-3:N-3:H-1:H-1:	N(CHHP)2(CC3)	C(PC[6a]C)(NCC)(H)2	C(PC[6a]C)(NCC)(H)2	N(CHHP)2(CC3)	C(PC[6a]C)(NCC)(H)2	C(PC[6a]C)(NCC)(H)2	110.3375	0.514	2	110.3375	0.264	2	112.1387	2.504	10	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	S-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)(CHHS)2	C(SFe2)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)(CHHS)2	C(SFe2)(NCC)(H)2	C(CCH)(NCC)(H)2	112.2710	0.324	2	112.2710	0.105	2	112.2710	0.105	2	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	S-3:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CCCH)(CHHS)2	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CCCH)(CHHS)2	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	112.4960	2.030	4	112.4960	4.122	4	113.6013	3.303	43	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	S-3:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CCHH)(CHHS)2	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CCHH)(CHHS)2	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	113.8922	1.815	30	113.8922	3.293	30	113.6013	3.303	43	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	S-3:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CC[5a]HH)(CHHS)2	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CC[5a]HH)(CHHS)2	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	112.6253	0.857	3	112.6253	0.734	3	113.6013	3.303	43	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	S-3:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CC[6a]HH)(CHHS)2	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CC[6a]HH)(CHHS)2	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	114.0096	1.283	5	114.0096	1.647	5	113.6013	3.303	43	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	S-3:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CHHS)2(CC3)	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CHHS)2(CC3)	C(SFe2)(NCC)(H)2	C(SFe2)(NCC)(H)2	110.1820	0.000	1	110.1820	0.000	1	113.6013	3.303	43	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(NH3)	C(C[6a]C[6a]2)(NCN)(H)2	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[6a]HH)2(NH3)	C(C[6a]C[6a]2)(NCN)(H)2	C(C[6a]C[6a]2)(NCN)(H)2	113.3160	0.000	1	113.3160	0.000	1	113.3160	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(PCHW)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	N(CC[6a]HH)2(PCHW)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	115.3660	0.000	1	115.3660	0.000	1	114.7235	0.789	12	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(PC[6a]2O)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	N(CC[6a]HH)2(PC[6a]2O)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	115.1050	0.000	1	115.1050	0.000	1	114.7235	0.789	12	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(PNNO)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	N(CC[6a]HH)2(PNNO)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	114.5824	0.993	9	114.5824	0.985	9	114.7235	0.789	12	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(POOS)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	N(CC[6a]HH)2(POOS)	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	114.9690	0.000	1	114.9690	0.000	1	114.7235	0.789	12	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(SCOO)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)2(SCOO)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	115.8580	0.655	2	115.8580	0.429	2	116.6165	2.294	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	117.9767	1.387	3	117.9767	1.922	3	116.6165	2.294	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	114.9470	0.296	2	114.9470	0.087	2	116.6165	2.294	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	C(C[6a]C[6a]N[6a])(NCS)(H)2	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	C(C[6a]C[6a]N[6a])(NCS)(H)2	117.8555	1.022	2	117.8555	1.044	2	116.6165	2.294	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(SNOO)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)2(SNOO)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	115.7650	0.858	2	115.7650	0.737	2	116.6165	2.294	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5]-3:N-3:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	C(C[5a]C[5a]N[5a])(NCS)(H)2	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	C(C[5a]C[5a]N[5a])(NCS)(H)2	113.7160	0.000	1	113.7160	0.000	1	113.7160	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	C(C[6]C[6]N[6])(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	C(C[6]C[6]N[6])(NCS)(H)2	C(C[6a]C[6a]2)(NCS)(H)2	114.8180	0.000	1	114.8180	0.000	1	114.8180	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	C(CCH)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	C(CCH)(NCS)(H)2	115.5553	0.508	3	115.5553	0.258	3	116.0155	1.234	6	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)(NCS)(H)2	116.4757	1.481	3	116.4757	2.193	3	116.0155	1.234	6	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[3]-4:C-4:C-4:	N[6]-3:N-3:H-1:H-1:	N[6]-3:N-3:H-1:H-1:	N(C[3]C[3]2H)(CN[6]HH)2	C(N[6]C[6,6a]C[5,6])(NC[3]C)(H)2	C(N[6]C[5,6]C[6])(NC[3]C)(H)2	N(C[3]C[3]2H)(CN[6]HH)2	C(N[6]C[6,6a]C[5,6])(NC[3]C)(H)2	C(N[6]C[5,6]C[6])(NC[3]C)(H)2	117.6600	0.000	1	117.6600	0.000	1	117.6600	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[3x4]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[3x4]C[4,4]3)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[3x4]C)(H)2	C(C[6a]C[6a]2)(NC[3x4]C)(H)2	N(C[3x4]C[4,4]3)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[3x4]C)(H)2	C(C[6a]C[6a]2)(NC[3x4]C)(H)2	110.1780	0.000	1	110.1780	0.000	1	110.1780	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	111.4150	0.649	4	111.4150	0.421	4	111.4694	0.832	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5,6a]C[5]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5,6a]C[5]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	110.1430	0.000	1	110.1430	0.000	1	111.4694	0.832	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)2	C(C[6a]C[6a,6a]C[6a])(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)2	C(C[6a]C[6a,6a]C[6a])(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	112.9310	0.000	1	112.9310	0.000	1	111.4694	0.832	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	111.4858	0.887	5	111.4858	0.786	5	111.4694	0.832	11	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C-4:C-4:	N-3:S-3:H-1:H-1:	N-3:S-3:H-1:H-1:	N(C[5]C[5]2H)(CHHS)2	C(NC[5]C)(SFe2)(H)2	C(NC[5]C)(SFe2)(H)2	N(C[5]C[5]2H)(CHHS)2	C(NC[5]C)(SFe2)(H)2	C(NC[5]C)(SFe2)(H)2	110.9107	0.466	4	110.9107	0.217	4	110.9107	0.217	4	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[5]-3:N-3:H-1:H-1:	N(C[6]C[6]2H)(CC[5a]HH)(CC[5]HH)	C(C[5a]N[5a]2)(NC[6]C)(H)2	C(C[5]N[5]2)(NC[6]C)(H)2	N(C[6]C[6]2H)(CC[5a]HH)(CC[5]HH)	C(C[5a]N[5a]2)(NC[6]C)(H)2	C(C[5]N[5]2)(NC[6]C)(H)2	113.2700	0.000	1	113.2700	0.000	1	113.2700	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6]C[6]2H)(CC[6]HH)(CCHH)	C(C[6]N[5,6]C[6])(NC[6]C)(H)2	C(NC[6]C)(COO)(H)2	N(C[6]C[6]2H)(CC[6]HH)(CCHH)	C(C[6]N[5,6]C[6])(NC[6]C)(H)2	C(NC[6]C)(COO)(H)2	110.8980	0.000	1	110.8980	0.000	1	110.8980	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6]C[3,6]C[6]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	N(C[6]C[3,6]C[6]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	110.0310	0.000	1	110.0310	0.000	1	111.0002	2.928	36	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	N(C[6]C[6]2H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	110.6220	1.421	27	110.6220	2.018	27	111.0002	2.928	36	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	N(C[6]C[6]2H)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	114.0023	2.767	3	114.0023	7.654	3	111.0002	2.928	36	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	N(C[6]C[6]2H)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	111.4346	0.691	5	111.4346	0.478	5	111.0002	2.928	36	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	C(NC[6]C)(COO)(H)2	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	C(NC[6]C)(COO)(H)2	110.8450	0.000	1	110.8450	0.000	1	110.8450	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CCH)(H)2	C(NC[6]C)(CCH)(H)2	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CCH)(H)2	C(NC[6]C)(CCH)(H)2	109.7910	0.000	1	109.7910	0.000	1	111.3070	5.191	3	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(COO)(H)2	C(NC[6]C)(COO)(H)2	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(COO)(H)2	C(NC[6]C)(COO)(H)2	112.0650	2.633	2	112.0650	6.934	2	111.3070	5.191	3	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	N-3:S-3:H-1:H-1:	N-3:S-3:H-1:H-1:	N(C[6]C[6]2H)(CHHS)2	C(NC[6]C)(SFe2)(H)2	C(NC[6]C)(SFe2)(H)2	N(C[6]C[6]2H)(CHHS)2	C(NC[6]C)(SFe2)(H)2	C(NC[6]C)(SFe2)(H)2	112.2060	0.761	2	112.2060	0.579	2	112.2060	0.579	2	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	P-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(PC[6a]2Pd)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	N(PC[6a]2Pd)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCP)(H)2	C(C[6a]C[6a]2)(NCP)(H)2	114.9780	0.000	1	114.9780	0.000	1	114.9780	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	P[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(P[6]N[6]2Cl)(CC[6a]HH)2	C(C[6a]C[6a]2)(NP[6]C)(H)2	C(C[6a]C[6a]2)(NP[6]C)(H)2	N(P[6]N[6]2Cl)(CC[6a]HH)2	C(C[6a]C[6a]2)(NP[6]C)(H)2	C(C[6a]C[6a]2)(NP[6]C)(H)2	116.0700	0.289	3	116.0700	0.083	3	116.0700	0.083	3	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(CCH)(NCS)(H)2	115.9110	0.000	1	115.9110	0.000	1	115.1477	1.631	17	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(CCN)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(CCN)(NCS)(H)2	115.5610	0.000	1	115.5610	0.000	1	115.1477	1.631	17	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]C)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]C)(NCS)(H)2	C(CCH)(NCS)(H)2	115.9500	0.000	1	115.9500	0.000	1	115.1477	1.631	17	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]C)(NCS)(H)2	C(CCO)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]C)(NCS)(H)2	C(CCO)(NCS)(H)2	114.5357	0.386	3	114.5357	0.149	3	115.1477	1.631	17	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]N)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]N)(NCS)(H)2	C(CCH)(NCS)(H)2	113.3770	0.000	1	113.3770	0.000	1	115.1477	1.631	17	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CNO)(NCS)(H)2	C(CNO)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CNO)(NCS)(H)2	C(CNO)(NCS)(H)2	117.5930	0.000	1	117.5930	0.000	1	115.1477	1.631	17	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CPdC)(NCS)(H)2	C(CPdC)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CPdC)(NCS)(H)2	C(CPdC)(NCS)(H)2	115.0569	1.327	9	115.0569	1.761	9	115.1477	1.631	17	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:H-1:H-1:	N(SC[6a]OO)(CC[6]HH)2	C(C[6]C[6]N[6])(NCS)(H)2	C(C[6]C[6]N[6])(NCS)(H)2	N(SC[6a]OO)(CC[6]HH)2	C(C[6]C[6]N[6])(NCS)(H)2	C(C[6]C[6]N[6])(NCS)(H)2	120.3550	0.000	1	120.3550	0.000	1	120.3550	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	Si[5]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(Si[5]C[5]2H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NSi[5]C)(H)2	C(C[6a]C[6a]2)(NSi[5]C)(H)2	N(Si[5]C[5]2H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NSi[5]C)(H)2	C(C[6a]C[6a]2)(NSi[5]C)(H)2	114.2760	0.000	1	114.2760	0.000	1	114.2760	0.000	1	111.8288	5.332	1009	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:3:3:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-3:C-3:N-3:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)2(NCS)(H)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCH)2(NCS)(H)	117.1420	0.000	1	117.1420	0.000	1	117.1420	0.000	1	117.1420	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:4:1:1:	C[6]-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6,6a]C[6]H)(CC[5a]HH)(CCHH)	C(C[5a]N[5a]2)(NC[6]C)(H)2	C(NC[6]C)(CCHH)(H)2	N(C[6]C[6,6a]C[6]H)(CC[5a]HH)(CCHH)	C(C[5a]N[5a]2)(NC[6]C)(H)2	C(NC[6]C)(CCHH)(H)2	110.6660	0.000	1	110.6660	0.000	1	110.6660	0.000	1	110.1954	1.785	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:4:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a,6a]C[6a])(NC[6]C)(H)2	C(NC[6]C)(CCHH)(H)2	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a,6a]C[6a])(NC[6]C)(H)2	C(NC[6]C)(CCHH)(H)2	109.6280	0.000	1	109.6280	0.000	1	110.0778	2.288	4	110.1954	1.785	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:4:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CCHH)(H)2	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CCHH)(H)2	109.3855	1.529	2	109.3855	2.339	2	110.0778	2.288	4	110.1954	1.785	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	3:4:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CHHN)(H)2	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	C(NC[6]C)(CHHN)(H)2	111.9120	0.000	1	111.9120	0.000	1	110.0778	2.288	4	110.1954	1.785	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CC[6a]C)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)3	C(CC[6a]C)(NCC)(H)2	C(CCHH)(NCC)(H)2	114.1595	2.507	2	114.1595	6.284	2	114.1595	6.284	2	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)2	C(C[5]C[5]N[5])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5]HH)(CCHH)2	C(C[5]C[5]N[5])(NCC)(H)2	C(CHHN)(NCC)(H)2	112.1445	0.490	4	112.1445	0.240	4	113.0182	2.529	16	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)2	C(C[5]N[5]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5]HH)(CCHH)2	C(C[5]N[5]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.8395	0.127	4	111.8395	0.016	4	113.0182	2.529	16	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)2(CCHH)	C(C[5]N[5]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[5]HH)2(CCHH)	C(C[5]N[5]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	114.0444	1.696	8	114.0444	2.877	8	113.0182	2.529	16	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(CCHH)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[5a]HH)(CCHH)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(CH3)(NCC)(H)2	110.8150	0.482	2	110.8150	0.233	2	111.9148	2.491	27	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(CCHH)2	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[5a]HH)(CCHH)2	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C(CH3)(NCC)(H)2	111.7430	1.766	6	111.7430	3.119	6	111.9148	2.491	27	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(CCHH)2	C(C[5a]N[5a]S[5a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5a]HH)(CCHH)2	C(C[5a]N[5a]S[5a])(NCC)(H)2	C(CHHN)(NCC)(H)2	113.2270	1.079	4	113.2270	1.164	4	111.9148	2.491	27	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(CHHN)(NCC)(H)2	115.3930	0.000	1	115.3930	0.000	1	111.9148	2.491	27	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(CHHN)(NCC)(H)2	112.2130	0.300	2	112.2130	0.090	2	111.9148	2.491	27	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C(CHHN)(NCC)(H)2	111.9925	1.600	2	111.9925	2.561	2	111.9148	2.491	27	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(CCHH)(NCC)(H)2	111.2800	1.155	2	111.2800	1.335	2	111.9148	2.491	27	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(CH3)(NCC)(H)2	111.3965	1.579	2	111.3965	2.493	2	111.9148	2.491	27	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(CCHH)(NCC)(H)2	109.9095	2.706	2	109.9095	7.323	2	111.9148	2.491	27	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)2(CCHH)	C(C[5a]N[5a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5a]HH)2(CCHH)	C(C[5a]N[5a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.9317	0.402	4	111.9317	0.161	4	111.9148	2.491	27	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[5a]HH)(CHHP)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(PNiCC)(NCC)(H)2	N(CC[5a]HH)(CHHP)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C(PNiCC)(NCC)(H)2	112.4650	0.880	2	112.4650	0.774	2	112.0102	6.695	6	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[5a]HH)(CHHP)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(PNiCC)(NCC)(H)2	N(CC[5a]HH)(CHHP)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	C(PNiCC)(NCC)(H)2	109.0660	1.199	2	109.0660	1.438	2	112.0102	6.695	6	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[5a]HH)(CHHP)2	C(C[5a]N[5a]2)(NCC)(H)2	C(PO3)(NCC)(H)2	N(CC[5a]HH)(CHHP)2	C(C[5a]N[5a]2)(NCC)(H)2	C(PO3)(NCC)(H)2	114.4995	1.059	2	114.4995	1.121	2	112.0102	6.695	6	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[6]N[6])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[6]N[6])(NCC)(H)2	C(CHHN)(NCC)(H)2	111.0380	0.000	1	111.0380	0.000	1	111.2830	3.744	30	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(C[6]C[6]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(C[6]C[6]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	110.9235	1.043	2	110.9235	1.088	2	111.2830	3.744	30	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(C[6]C[6]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(C[6]C[6]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.6345	0.936	2	111.6345	0.875	2	111.2830	3.744	30	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6])(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6])(NCC)(H)2	C(CH3)(NCC)(H)2	109.9775	0.661	2	109.9775	0.437	2	111.2830	3.744	30	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6])(NCC)(H)2	C(CHHN)(NCC)(H)2	111.6538	0.699	4	111.6538	0.489	4	111.2830	3.744	30	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6])(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6])(NCC)(H)2	C(CHHO)(NCC)(H)2	110.0156	2.204	10	110.0156	4.859	10	111.2830	3.744	30	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)2(CCHH)	C(C[6]C[6]N[6])(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6]HH)2(CCHH)	C(C[6]C[6]N[6])(NCC)(H)2	C(CCHH)(NCC)(H)2	112.3685	1.250	6	112.3685	1.563	6	111.2830	3.744	30	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)2(CCHH)	C(C[6]C[6]N[6])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6]HH)2(CCHH)	C(C[6]C[6]N[6])(NCC)(H)2	C(CHHN)(NCC)(H)2	112.8675	1.132	2	112.8675	1.282	2	111.2830	3.744	30	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(NCC)(H)2	C(CCHH)(NCC)(H)2	115.6650	0.000	1	115.6650	0.000	1	111.2830	3.744	30	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6]HH)2(CHHP)	C(C[6]C[6]N[6])(NCC)(H)2	C(PO3)(NCC)(H)2	N(CC[6]HH)2(CHHP)	C(C[6]C[6]N[6])(NCC)(H)2	C(PO3)(NCC)(H)2	113.5405	1.620	2	113.5405	2.624	2	113.5405	2.624	2	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	110.4327	1.180	3	110.4327	1.392	3	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(NCC)(H)2	109.5730	0.000	1	109.5730	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	112.3667	1.926	3	112.3667	3.711	3	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCCH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	113.4060	0.000	1	113.4060	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCCH)(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	112.1990	0.000	1	112.1990	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[5,6a]C[6a])(NCC)(H)2	C(CC[5,6]HO)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[5,6a]C[6a])(NCC)(H)2	C(CC[5,6]HO)(NCC)(H)2	113.3870	0.615	4	113.3870	0.379	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[5,6a]C[6a])(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[5,6a]C[6a])(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	113.2590	1.396	2	113.2590	1.948	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	112.0235	0.312	2	112.0235	0.097	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	114.5795	0.170	2	114.5795	0.029	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CO)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CO)(NCC)(H)2	111.2640	0.000	1	111.2640	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	114.3790	3.193	2	114.3790	10.197	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HO)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HO)(NCC)(H)2	115.4020	0.184	4	115.4020	0.034	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	110.2044	2.386	22	110.2044	5.692	22	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	111.8640	0.000	1	111.8640	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	112.3145	0.207	2	112.3145	0.043	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]O[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]O[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	110.8090	0.000	1	110.8090	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[5a,6a]C[6a])(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[5a,6a]C[6a])(NCC)(H)2	C(CCHH)(NCC)(H)2	108.6160	1.225	2	108.6160	1.500	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[5a,6a]C[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[5a,6a]C[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	108.4615	1.539	2	108.4615	2.370	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	C(CH3)(NCC)(H)2	111.1650	0.622	2	111.1650	0.387	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	110.8725	0.682	2	110.8725	0.466	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CClHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CClHH)(NCC)(H)2	113.4900	2.814	2	113.4900	7.920	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CH3)(NCC)(H)2	109.6660	0.506	4	109.6660	0.256	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	109.5110	2.246	2	109.5110	5.043	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	111.6660	1.699	4	111.6660	2.886	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CSeHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CSeHH)(NCC)(H)2	111.1170	0.390	2	111.1170	0.152	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	110.0067	0.663	10	110.0067	0.439	10	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(CHHO)(NCC)(H)2	110.9967	0.985	6	110.9967	0.971	6	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	C(CHHS)(NCC)(H)2	110.7568	1.105	4	110.7568	1.221	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CC3)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CC3)(NCC)(H)2	114.2100	0.000	1	114.2100	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCN)(NCC)(H)2	110.7935	0.808	2	110.7935	0.653	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.0159	1.724	39	111.0159	2.972	39	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(NCC)(H)2	109.8340	0.670	4	109.8340	0.450	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(NCC)(H)2	112.2650	0.000	1	112.2650	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[5]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[5]HH)(NCC)(H)2	111.4960	3.251	3	111.4960	10.568	3	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CN)(NCC)(H)2	110.8515	4.372	2	110.8515	19.115	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CClHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CClHH)(NCC)(H)2	112.6575	2.411	2	112.6575	5.811	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(NCC)(H)2	110.3195	1.372	13	110.3195	1.884	13	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	110.8524	1.374	121	110.8524	1.887	121	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	110.8714	2.590	52	110.8714	6.710	52	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHP)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHP)(NCC)(H)2	109.0663	0.598	6	109.0663	0.357	6	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHS)(NCC)(H)2	112.1873	0.794	3	112.1873	0.630	3	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CN[5,5]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CN[5,5]HH)(NCC)(H)2	110.1050	0.014	2	110.1050	0.000	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CN[5,6]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CN[5,6]HH)(NCC)(H)2	110.9400	0.000	1	110.9400	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	112.1138	1.577	13	112.1138	2.487	13	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CSeHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CSeHH)(NCC)(H)2	111.3643	1.125	12	111.3643	1.266	12	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CCHH)(NCC)(H)2	110.2647	1.663	3	110.2647	2.766	3	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CH3)(NCC)(H)2	111.0140	1.499	2	111.0140	2.247	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	111.3037	1.728	49	111.3037	2.986	49	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHO)(NCC)(H)2	110.1967	0.977	4	110.1967	0.955	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]O[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]O[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	113.7458	0.859	4	113.7458	0.738	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CCHH)(NCC)(H)2	111.0160	0.000	1	111.0160	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6a]HP)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HO)(NCC)(H)2	N(CC[6a]HH)(CC[6a]HP)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HO)(NCC)(H)2	112.1260	0.000	1	112.1260	0.000	1	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	112.8905	1.762	6	112.8905	3.106	6	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(CCHO)(NCC)(H)2	110.9885	0.827	4	110.9885	0.683	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	112.7060	0.839	2	112.7060	0.703	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	110.7064	2.115	5	110.7064	4.471	5	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(NCC)(H)2	110.7167	0.760	6	110.7167	0.577	6	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCN)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCN)(NCC)(H)2	110.7430	0.632	2	110.7430	0.400	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.5852	1.308	14	111.5852	1.711	14	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(NCC)(H)2	110.9138	0.983	9	110.9138	0.966	9	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHS)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHS)(NCC)(H)2	110.9730	0.641	2	110.9730	0.410	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[5]HH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[5]HH)(NCC)(H)2	111.1655	0.920	2	111.1655	0.846	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[5a]HH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[5a]HH)(NCC)(H)2	111.6515	1.090	6	111.6515	1.189	6	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6]HH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6]HH)(NCC)(H)2	112.4368	0.555	5	112.4368	0.308	5	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CH)(NCC)(H)2	110.7635	0.837	2	110.7635	0.700	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CN)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CN)(NCC)(H)2	114.2285	0.023	2	114.2285	0.001	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]CO)(NCC)(H)2	110.9065	2.009	4	110.9065	4.036	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	112.3547	1.826	8	112.3547	3.335	8	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CClCH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CClCH)(NCC)(H)2	111.4660	0.209	2	111.4660	0.044	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.8135	2.029	51	111.8135	4.115	51	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(NCC)(H)2	112.3473	1.129	10	112.3473	1.274	10	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CRhHH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CRhHH)(NCC)(H)2	112.8935	0.822	2	112.8935	0.676	2	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CCHH)(NCC)(H)2	111.7911	0.928	20	111.7911	0.862	20	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CCHO)(NCC)(H)2	111.8462	1.031	5	111.8462	1.063	5	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHN)(NCC)(H)2	111.4304	0.877	18	111.4304	0.769	18	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CHHO)(NCC)(H)2	112.7390	0.749	4	112.7390	0.560	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	111.0045	0.838	4	111.0045	0.702	4	111.2533	3.203	630	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[3]-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[3]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[3]C[3]2H)(NCC)(H)2	N(CC[6a]HH)2(CC[3]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[3]C[3]2H)(NCC)(H)2	111.3905	0.087	2	111.3905	0.008	2	111.3905	0.008	2	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[6]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(H)2	N(CC[6a]HH)2(CC[6]HH)	C(C[6a]C[6a]2)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(H)2	110.2761	0.645	10	110.2761	0.416	10	110.2761	0.416	10	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHN)2	C(C[6a]C[6a]2)(NCC)(H)2	C(NNiCH)(NCC)(H)2	N(CC[6a]HH)(CHHN)2	C(C[6a]C[6a]2)(NCC)(H)2	C(NNiCH)(NCC)(H)2	115.1257	1.821	10	115.1257	3.318	10	115.1257	3.318	10	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(PCCN)(NCC)(H)2	N(CC[6a]HH)(CHHP)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(PCCN)(NCC)(H)2	112.1925	0.477	2	112.1925	0.228	2	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PCCW)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PCCW)(NCC)(H)2	111.5911	1.333	8	111.5911	1.776	8	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6]NiC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6]NiC)(NCC)(H)2	110.5195	1.670	20	110.5195	2.790	20	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]2Mo)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]2Mo)(NCC)(H)2	109.6525	0.464	4	109.6525	0.215	4	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]CrC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]CrC)(NCC)(H)2	110.6014	2.494	23	110.6014	6.221	23	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]FeC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]FeC)(NCC)(H)2	110.1183	1.438	16	110.1183	2.067	16	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]MnC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]MnC)(NCC)(H)2	110.3932	0.996	4	110.3932	0.993	4	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]MoC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]MoC)(NCC)(H)2	111.2302	1.390	4	111.2302	1.932	4	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	110.5709	1.762	16	110.5709	3.104	16	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]PdC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]PdC)(NCC)(H)2	110.3554	1.682	7	110.3554	2.831	7	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]RhC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]RhC)(NCC)(H)2	113.3184	2.580	8	113.3184	6.655	8	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]RuC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]RuC)(NCC)(H)2	110.0688	1.579	12	110.0688	2.492	12	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PCoCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PCoCC)(NCC)(H)2	112.6178	1.798	4	112.6178	3.234	4	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PCrCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PCrCC)(NCC)(H)2	111.5458	0.544	6	111.5458	0.296	6	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PFeCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PFeCC)(NCC)(H)2	111.7000	0.848	8	111.7000	0.719	8	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PMoCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PMoCC)(NCC)(H)2	110.7356	1.523	14	110.7356	2.320	14	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PNiCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PNiCC)(NCC)(H)2	110.2382	0.969	6	110.2382	0.940	6	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PRuCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	C(PRuCC)(NCC)(H)2	110.1462	1.121	8	110.1462	1.256	8	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)2(CHHP)	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]2Co)(NCC)(H)2	N(CC[6a]HH)2(CHHP)	C(C[6a]C[6a]2)(NCC)(H)2	C(PC[6a]2Co)(NCC)(H)2	110.7306	2.115	8	110.7306	4.473	8	110.7832	3.305	178	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[5a]HH)(CCHH)2	C(N[5a]C[5a,6a]2)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CN[5a]HH)(CCHH)2	C(N[5a]C[5a,6a]2)(NCC)(H)2	C(CH3)(NCC)(H)2	110.5515	0.530	4	110.5515	0.281	4	112.6646	5.243	8	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[5a]HH)(CCHH)2	C(N[5a]C[5a]N[5a])(NCC)(H)2	C(CN[5a]HH)(NCC)(H)2	N(CN[5a]HH)(CCHH)2	C(N[5a]C[5a]N[5a])(NCC)(H)2	C(CN[5a]HH)(NCC)(H)2	114.9105	0.194	2	114.9105	0.038	2	112.6646	5.243	8	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[5a]HH)2(CCHH)	C(N[5a]C[5a,6a]C[5a])(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CN[5a]HH)2(CCHH)	C(N[5a]C[5a,6a]C[5a])(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	114.6450	0.157	2	114.6450	0.025	2	112.6646	5.243	8	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]2)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]2)(NCP)(H)2	C(CHHN)(NCP)(H)2	113.5470	0.000	1	113.5470	0.000	1	114.8370	2.105	4	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	114.4540	0.362	2	114.4540	0.131	2	114.8370	2.105	4	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(PN3)	C(C[6a]C[6a]2)(NCP)(H)2	C(CCHH)(NCP)(H)2	N(CC[6a]HH)(CCHH)(PN3)	C(C[6a]C[6a]2)(NCP)(H)2	C(CCHH)(NCP)(H)2	116.8930	0.000	1	116.8930	0.000	1	114.8370	2.105	4	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)(SNOO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]HH)(NCS)(H)2	N(CC[6a]HH)(CCHH)(SNOO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]HH)(NCS)(H)2	111.8500	0.000	1	111.8500	0.000	1	111.8500	0.000	1	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:P-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(PCoNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6]HH)(PCoNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	C(CHHN)(NCP)(H)2	116.5910	1.308	3	116.5910	1.710	3	116.0504	1.443	5	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:P-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(PNiNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6]HH)(PNiNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	C(CHHN)(NCP)(H)2	115.2395	0.401	2	115.2395	0.161	2	116.0504	1.443	5	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:P-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(PCoNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(PCoNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	116.2540	0.000	1	116.2540	0.000	1	116.1224	0.088	5	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:P-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(PNiNN)(CCHH)	C(C[6a]C[6a]2)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(PNiNN)(CCHH)	C(C[6a]C[6a]2)(NCP)(H)2	C(CHHN)(NCP)(H)2	115.9947	0.335	3	115.9947	0.112	3	116.1224	0.088	5	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:P-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(PNiNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CC[6a]HH)(PNiNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	C(CHHN)(NCP)(H)2	116.3740	0.000	1	116.3740	0.000	1	116.1224	0.088	5	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCS)(H)2	C(CCHH)(NCS)(H)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCS)(H)2	C(CCHH)(NCS)(H)2	114.3680	0.000	1	114.3680	0.000	1	117.4860	4.694	4	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	C(CHHN)(NCS)(H)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	C(CHHN)(NCS)(H)2	118.6830	0.984	2	118.6830	0.969	2	117.4860	4.694	4	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	C(CHHO)(NCS)(H)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	C(CHHO)(NCS)(H)2	118.2100	0.000	1	118.2100	0.000	1	117.4860	4.694	4	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCHH)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCHH)(NCS)(H)2	115.7530	0.515	2	115.7530	0.265	2	117.2274	2.557	11	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]CH)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]CH)(NCS)(H)2	116.4200	0.000	1	116.4200	0.000	1	117.2274	2.557	11	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]HO)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CC[6a]HO)(NCS)(H)2	119.8360	0.000	1	119.8360	0.000	1	117.2274	2.557	11	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CH3)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CH3)(NCS)(H)2	118.1677	0.845	3	118.1677	0.715	3	117.2274	2.557	11	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CHHN)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CHHN)(NCS)(H)2	118.3270	0.000	1	118.3270	0.000	1	117.2274	2.557	11	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CHOO)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CHOO)(NCS)(H)2	114.3710	0.000	1	114.3710	0.000	1	117.2274	2.557	11	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CN[6a]HH)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CN[6a]HH)(NCS)(H)2	117.2690	0.214	2	117.2690	0.046	2	117.2274	2.557	11	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[5]C[5]2H)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	C(C[6a]C[6a]2)(NCS)(H)2	C(C[5]C[5]2H)(NCS)(H)2	115.8970	0.000	1	115.8970	0.000	1	115.8970	0.000	1	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	C[5]-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[4]-4:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[4]C[4]2H)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C(C[6a]C[6a]2)(NC[5]C)(H)2	C(C[4]C[4]2H)(NC[5]C)(H)2	110.0300	0.000	1	110.0300	0.000	1	110.0300	0.000	1	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[3]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	C(CCHH)(NCS)(H)2	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	C(CCHH)(NCS)(H)2	112.8310	0.000	1	112.8310	0.000	1	112.8310	0.000	1	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	C(CN[5a]HH)(NCS)(H)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	C(CN[5a]HH)(NCS)(H)2	115.9590	0.000	1	115.9590	0.000	1	116.9047	2.138	3	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2)(NCS)(H)2	C(CCHH)(NCS)(H)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2)(NCS)(H)2	C(CCHH)(NCS)(H)2	118.5890	0.000	1	118.5890	0.000	1	116.9047	2.138	3	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2)(NCS)(H)2	C(CC[5a]HH)(NCS)(H)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2)(NCS)(H)2	C(CC[5a]HH)(NCS)(H)2	116.1660	0.000	1	116.1660	0.000	1	116.9047	2.138	3	111.4567	4.396	957	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:2:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-2:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCHO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCHI)(NCS)(OC)(H)	N(CC[6a]HH)(SC[6a]OO)(CCHO)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCHI)(NCS)(OC)(H)	114.7940	0.000	1	114.7940	0.000	1	114.7940	0.000	1	114.7940	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(CCH)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)(CCH)(NCC)(H)	113.0460	2.164	3	113.0460	4.681	3	113.3796	2.512	16	113.6859	3.950	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CCH)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CCH)(NCC)(H)	112.8150	0.000	1	112.8150	0.000	1	113.3796	2.512	16	113.6859	3.950	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(CCH)(NCC)(H)	N(CC[6a]HH)(CCCH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CHHO)(CCH)(NCC)(H)	115.5560	0.000	2	115.5560	0.000	2	113.3796	2.512	16	113.6859	3.950	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCO)(COO)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCO)(COO)(NCC)(H)	114.2005	2.354	2	114.2005	5.541	2	113.3796	2.512	16	113.6859	3.950	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CCH)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CCH)(NCC)(H)	113.0395	1.245	6	113.0395	1.551	6	113.3796	2.512	16	113.6859	3.950	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(COO)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)(COO)(NCC)(H)	112.1850	0.034	2	112.1850	0.001	2	113.3796	2.512	16	113.6859	3.950	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:3:3:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCCH)(COO)(NCS)(H)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)(NCS)(H)2	C(CCCH)(COO)(NCS)(H)	118.5870	0.000	1	118.5870	0.000	1	118.5870	0.000	1	113.6859	3.950	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[5a]HH)2(CCCH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(CH3)2(NCC)(H)	N(CC[5a]HH)2(CCCH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C(CH3)2(NCC)(H)	112.7120	0.972	2	112.7120	0.944	2	112.7120	0.944	2	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6]HH)(CCCH)2	C(C[6]N[6,6]C[6])(NCC)(H)2	C(CH3)2(NCC)(H)	N(CC[6]HH)(CCCH)2	C(C[6]N[6,6]C[6])(NCC)(H)2	C(CH3)2(NCC)(H)	113.5775	0.231	2	113.5775	0.053	2	113.5775	0.053	2	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)2(NCC)(H)	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCCH)2(NCC)(H)	114.2200	0.676	2	114.2200	0.457	2	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCFH)(CCHH)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCFH)(CCHH)(NCC)(H)	114.7230	0.000	1	114.7230	0.000	1	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CCHN)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CCHN)(NCC)(H)	111.6713	2.625	3	111.6713	6.890	3	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CCHO)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CCHO)(NCC)(H)	112.5240	0.000	1	112.5240	0.000	1	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(CCHO)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(CCHO)(NCC)(H)	115.3530	0.000	1	115.3530	0.000	1	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CHHO)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CHHO)(NCC)(H)	114.3440	0.000	1	114.3440	0.000	1	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CH3)(NCC)(H)	N(CC[6a]HH)(CCCH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CH3)(NCC)(H)	111.6620	0.000	1	111.6620	0.000	1	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CH3)2(NCC)(H)	N(CC[6a]HH)(CCCH)(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CH3)2(NCC)(H)	111.4400	0.000	1	111.4400	0.000	1	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CHHO)(NCC)(H)	N(CC[6a]HH)(CCCH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CHHO)(NCC)(H)	115.3567	0.249	6	115.3567	0.062	6	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CC[6a]HH)(CCCH)2	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)2(NCC)(H)	112.8621	1.149	7	112.8621	1.320	7	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC3)(CH3)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CC3)(CH3)(NCC)(H)	115.1905	6.663	2	115.1905	44.396	2	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CCHN)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CCHN)(NCC)(H)	111.7525	2.498	2	111.7525	6.241	2	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CCHO)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CCHO)(NCC)(H)	113.0167	0.879	6	113.0167	0.773	6	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CH3)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CH3)(NCC)(H)	113.3087	1.918	6	113.3087	3.678	6	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CHOO)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHH)(CHOO)(NCC)(H)	113.9355	0.070	2	113.9355	0.005	2	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(CH3)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(CH3)(NCC)(H)	112.0905	0.619	2	112.0905	0.383	2	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(CHHO)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHN)(CHHO)(NCC)(H)	112.3425	1.806	4	112.3425	3.261	4	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CH3)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CH3)(NCC)(H)	113.6760	0.931	2	113.6760	0.866	2	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CHHO)(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHO)(CHHO)(NCC)(H)	114.0250	1.193	4	114.0250	1.424	4	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)2(NCC)(H)	112.4510	2.028	2	112.4510	4.113	2	113.3444	3.432	56	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	P-4:C-4:N-3:H-1:	N(CC[6a]HH)2(CCHP)	C(C[6a]C[6a]2)(NCC)(H)2	C(PHOO)(CH3)(NCC)(H)	N(CC[6a]HH)2(CCHP)	C(C[6a]C[6a]2)(NCC)(H)2	C(PHOO)(CH3)(NCC)(H)	113.1300	1.290	4	113.1300	1.665	4	113.1300	1.665	4	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	P-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	C(CCHH)2(NCC)(H)	N(CCCH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	C(CCHH)2(NCC)(H)	115.6175	0.262	2	115.6175	0.069	2	113.6810	3.542	6	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	P-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	C(CH3)2(NCC)(H)	112.7127	1.460	4	112.7127	2.131	4	113.6810	3.542	6	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	S-3:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CHHS)2	C(SFe2)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CHHS)2	C(SFe2)(NCC)(H)2	C(CH3)2(NCC)(H)	112.9460	1.409	4	112.9460	1.984	4	112.9460	1.984	4	113.3278	3.025	74	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)2(CC3)	C(CCC)(NCC)(H)2	C(CH3)3(NCC)	N(CCHH)2(CC3)	C(CCC)(NCC)(H)2	C(CH3)3(NCC)	114.4590	0.000	1	114.4590	0.000	1	114.4590	0.000	1	114.1234	2.239	45	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[6]HH)2(CC3)	C(C[6]C[6]N[6])(NCC)(H)2	C(CH3)3(NCC)	N(CC[6]HH)2(CC3)	C(C[6]C[6]N[6])(NCC)(H)2	C(CH3)3(NCC)	113.9031	1.235	34	113.9031	1.525	34	113.8499	1.580	35	114.1234	2.239	45	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]HH)(CC[6]HH)(CC3)	C(C[6]C[6]N[6])(NCC)(H)2	C(CH3)3(NCC)	N(CC[6a]HH)(CC[6]HH)(CC3)	C(C[6]C[6]N[6])(NCC)(H)2	C(CH3)3(NCC)	112.0400	0.000	1	112.0400	0.000	1	113.8499	1.580	35	114.1234	2.239	45	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]HH)(CC[6]HH)(CC3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)3(NCC)	N(CC[6a]HH)(CC[6]HH)(CC3)	C(C[6a]C[6a]2)(NCC)(H)2	C(CH3)3(NCC)	113.1570	0.000	1	113.1570	0.000	1	114.1337	1.231	3	114.1234	2.239	45	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CC[6a]HH)2(CC3)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CH3)3(NCC)	N(CC[6a]HH)2(CC3)	C(C[6a]C[6a]N[6a])(NCC)(H)2	C(CH3)3(NCC)	114.6220	1.015	2	114.6220	1.031	2	114.1337	1.231	3	114.1234	2.239	45	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	P-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CHHP)2(CC3)	C(PC[6a]C)(NCC)(H)2	C(CH3)3(NCC)	N(CHHP)2(CC3)	C(PC[6a]C)(NCC)(H)2	C(CH3)3(NCC)	116.3815	2.121	4	116.3815	4.499	4	116.3815	4.499	4	114.1234	2.239	45	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	S-3:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CHHS)2(CC3)	C(SFe2)(NCC)(H)2	C(CH3)3(NCC)	N(CHHS)2(CC3)	C(SFe2)(NCC)(H)2	C(CH3)3(NCC)	114.2110	2.391	2	114.2110	5.719	2	114.2110	5.719	2	114.1234	2.239	45	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:1:1:	5:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C-5:N-3:H-1:H-1:	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHOO)(NCC)(H)2	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	C(CCHOO)(NCC)(H)2	111.2310	0.410	2	111.2310	0.168	2	111.2310	0.168	2	111.2310	0.168	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:2:1:	3:1:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:C-2:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]CH)(CCHH)(CH3)	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C(NCC)(H)3	N(CC[5a]CH)(CCHH)(CH3)	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C(NCC)(H)3	115.2820	0.000	1	115.2820	0.000	1	115.2820	0.000	1	114.4573	0.367	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:2:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:C-2:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(CN)(H)	C(NCC)(H)3	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(CN)(H)	C(NCC)(H)3	114.0180	0.182	2	114.0180	0.033	2	114.0180	0.033	2	114.4573	0.367	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:2:1:	3:1:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:S-2:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HS)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(SC)(H)	C(NCS)(H)3	N(CC[6a]HS)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(SC)(H)	C(NCS)(H)3	114.5110	0.000	1	114.5110	0.000	1	114.5110	0.000	1	114.4573	0.367	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:2:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:C-2:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(CC)(H)	C(COO)(NCC)(H)2	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(CC)(H)	C(COO)(NCC)(H)2	113.1295	0.523	2	113.1295	0.273	2	113.0510	0.155	3	113.2185	0.216	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:2:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:C-2:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(CN)(H)	C(CCH)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(CN)(H)	C(CCH)(NCC)(H)2	112.8940	0.000	1	112.8940	0.000	1	113.0510	0.155	3	113.2185	0.216	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:2:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(CN)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(CN)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.7210	0.000	1	113.7210	0.000	1	113.7210	0.000	1	113.2185	0.216	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:2:1:	4:3:1:1:	C-4:C-4:C-4:	C[5a]-3:N-3:C-2:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]CH)(CCHH)(CH3)	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C(CC[6a]HH)(NCC)(H)2	N(CC[5a]CH)(CCHH)(CH3)	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C(CC[6a]HH)(NCC)(H)2	114.0850	0.000	1	114.0850	0.000	1	114.0850	0.000	1	113.9217	0.331	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:2:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:N-3:C-2:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(CN)(H)	C(CC[6a]HH)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(CN)(H)	C(CC[6a]HH)(NCC)(H)2	113.8400	0.789	2	113.8400	0.623	2	113.8400	0.623	2	113.9217	0.331	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:2:2:	3:1:1:1:	C-4:C-4:C-4:	C-3:N-3:C-2:C-2:	N-3:H-1:H-1:H-1:	N(CC3)(CH3)2	C(CCC)(NCC)(CC)2	C(NCC)(H)3	N(CC3)(CH3)2	C(CCC)(NCC)(CC)2	C(NCC)(H)3	112.2080	0.629	2	112.2080	0.396	2	112.2080	0.396	2	112.2080	0.396	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]2H)(CH3)2	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCC)(H)	C(NCC)(H)3	N(CC[6a]2H)(CH3)2	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCC)(H)	C(NCC)(H)3	110.8340	3.104	2	110.8340	9.636	2	111.1150	5.244	4	111.1150	5.244	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]2H)(CH3)2	C(C[6a]C[6a]2)2(NCC)(H)	C(NCC)(H)3	N(CC[6a]2H)(CH3)2	C(C[6a]C[6a]2)2(NCC)(H)	C(NCC)(H)3	111.3960	2.404	2	111.3960	5.780	2	111.1150	5.244	4	111.1150	5.244	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	112.1080	0.000	1	112.1080	0.000	1	112.5773	0.981	3	115.4705	10.726	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5a]C[6a]H)(CC[6a]HH)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5a]C[6a]H)(CC[6a]HH)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	112.8120	1.277	2	112.8120	1.631	2	112.5773	0.981	3	115.4705	10.726	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:N-3:H-1:H-1:	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCC)(H)	C(NCC)2(H)2	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCC)(H)	C(NCC)2(H)2	117.6900	0.000	1	117.6900	0.000	1	117.6900	0.000	1	115.4705	10.726	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	P-3:N-3:H-1:H-1:	N(CC[6a]2H)(CHHP)2	C(C[6a]C[6a]2)2(NCC)(H)	C(PC[6]C)(NCC)(H)2	N(CC[6a]2H)(CHHP)2	C(C[6a]C[6a]2)2(NCC)(H)	C(PC[6]C)(NCC)(H)2	113.5380	0.000	1	113.5380	0.000	1	113.5380	0.000	1	115.4705	10.726	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:C-4:S-4:	N[5a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	119.9100	0.000	1	119.9100	0.000	1	119.9100	0.000	1	115.4705	10.726	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C(CCO)(NCS)(H)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C(CCO)(NCS)(H)2	115.0150	0.000	1	115.0150	0.000	1	115.0150	0.000	1	115.4705	10.726	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	N[5]-3:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	C(N[5]C[5]2)(CClC)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	C(N[5]C[5]2)(CClC)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	119.8790	0.000	1	119.8790	0.000	1	119.8790	0.000	1	115.4705	10.726	8	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:3:1:	C-4:S-4:C-4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-3:C-3:N-3:H-1:	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	C(COO)2(NCS)(H)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	C(COO)2(NCS)(H)	117.6470	0.000	1	117.6470	0.000	1	117.6470	0.000	1	118.0917	0.910	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	3:3:3:1:	C-4:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-3:C-3:N-3:H-1:	N(CC[6a]2H)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)2(NCS)(H)	C(COO)2(NCS)(H)	N(CC[6a]2H)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)2(NCS)(H)	C(COO)2(NCS)(H)	118.3140	1.235	2	118.3140	1.524	2	118.3140	1.524	2	118.0917	0.910	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-3:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CHH)(COO)(NCC)(H)	C(CHHN)(NCC)(H)2	N(CCCH)(CCHH)2	C(CHH)(COO)(NCC)(H)	C(CHHN)(NCC)(H)2	113.4610	0.000	1	113.4610	0.000	1	113.8875	0.364	2	112.0031	7.325	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-3:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CHH)(COO)(NCC)(H)	C(CN[5]CC)(NCC)(H)2	N(CCCH)(CCHH)2	C(CHH)(COO)(NCC)(H)	C(CN[5]CC)(NCC)(H)2	114.3140	0.000	1	114.3140	0.000	1	113.8875	0.364	2	112.0031	7.325	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]2H)(CCHH)2	C(C[6a]C[6a]2)2(NCC)(H)	C(CClHH)(NCC)(H)2	N(CC[6a]2H)(CCHH)2	C(C[6a]C[6a]2)2(NCC)(H)	C(CClHH)(NCC)(H)2	113.5270	0.000	1	113.5270	0.000	1	113.7438	1.671	4	112.0031	7.325	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]2H)(CCHH)2	C(C[6a]C[6a]2)2(NCC)(H)	C(CHHS)(NCC)(H)2	N(CC[6a]2H)(CCHH)2	C(C[6a]C[6a]2)2(NCC)(H)	C(CHHS)(NCC)(H)2	112.9635	0.767	2	112.9635	0.589	2	113.7438	1.671	4	112.0031	7.325	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]2H)(CCHH)2	C(C[6a]C[6a]2)2(NCC)(H)	C(CN[5a]HH)(NCC)(H)2	N(CC[6a]2H)(CCHH)2	C(C[6a]C[6a]2)2(NCC)(H)	C(CN[5a]HH)(NCC)(H)2	115.5210	0.000	1	115.5210	0.000	1	113.7438	1.671	4	112.0031	7.325	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]2H)(CHHP)2	C(C[6a]C[6a]2)2(NCC)(H)	C(PC[6]NiC)(NCC)(H)2	N(CC[6a]2H)(CHHP)2	C(C[6a]C[6a]2)2(NCC)(H)	C(PC[6]NiC)(NCC)(H)2	110.6750	1.843	8	110.6750	3.397	8	110.3349	3.262	10	112.0031	7.325	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]2H)(CHHP)2	C(C[6a]C[6a]2)2(NCC)(H)	C(PC[6a]NiC)(NCC)(H)2	N(CC[6a]2H)(CHHP)2	C(C[6a]C[6a]2)2(NCC)(H)	C(PC[6a]NiC)(NCC)(H)2	108.9745	0.974	2	108.9745	0.948	2	110.3349	3.262	10	112.0031	7.325	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CC[5,6]HH)(NCS)(H)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CC[5,6]HH)(NCS)(H)2	117.9540	0.000	1	117.9540	0.000	1	117.9540	0.000	1	112.0031	7.325	17	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:2:	3:1:1:1:	C-4:C-4:C-4:	C[6]-3:C[6a]-3:N-3:O-2:	N-3:H-1:H-1:H-1:	N(CC[6a]C[6]O)(CH3)2	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCC)(OSn)	C(NCC)(H)3	N(CC[6a]C[6]O)(CH3)2	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCC)(OSn)	C(NCC)(H)3	112.4855	2.908	2	112.4855	8.458	2	112.4855	8.458	2	112.4440	2.866	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:3:2:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-3:N-3:C-2:	N-3:H-1:H-1:H-1:	N(CC[6a]CC)(CH3)2	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	C(NCC)(H)3	N(CC[6a]CC)(CH3)2	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	C(NCC)(H)3	112.4025	0.366	2	112.4025	0.134	2	112.4025	0.134	2	112.4440	2.866	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C-4:C-4:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[5]C)(H)2	113.1312	1.046	9	113.1312	1.094	9	113.1312	1.094	9	113.8735	4.255	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6]C[3,6]C[6]H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[6]C)(H)2	N(C[6]C[3,6]C[6]H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[6]C)(H)2	112.6765	0.404	2	112.6765	0.163	2	114.4808	6.309	11	113.8735	4.255	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[6]C)(H)2	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(C[6a]C[6a]2)(NC[6]C)(H)2	114.8818	2.621	9	114.8818	6.871	9	114.4808	6.309	11	113.8735	4.255	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:4:1:	3:4:1:1:	C[5]-4:C-4:C-4:	N-3:N-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5]2Fe)(CCHH)(CCHN)	C(NC[5]C)2(CCHH)(H)	C(NC[5]C)(CC3)(H)2	N(C[5]C[5]2Fe)(CCHH)(CCHN)	C(NC[5]C)2(CCHH)(H)	C(NC[5]C)(CC3)(H)2	119.2670	1.670	2	119.2670	2.790	2	116.4608	5.882	6	116.4608	5.882	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:4:1:	3:4:1:1:	C[5]-4:C-4:C-4:	N-3:N-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N(C[5]C[5]2Fe)(CCHH)(CCHN)	C(NC[5]C)2(CCl2H)(H)	C(NC[5]C)(CC3)(H)2	N(C[5]C[5]2Fe)(CCHH)(CCHN)	C(NC[5]C)2(CCl2H)(H)	C(NC[5]C)(CC3)(H)2	115.0577	0.999	4	115.0577	0.999	4	116.4608	5.882	6	116.4608	5.882	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:3:4:2:	3:1:1:1:	C[6]-4:C-4:C-4:	C[6a]-3:N-3:C-4:C-2:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]CC)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(CCCH)(CN)	C(NC[6]C)(H)3	N(C[6]C[6]2H)(CC[6a]CC)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(CCCH)(CN)	C(NC[6]C)(H)3	113.2750	0.000	1	113.2750	0.000	1	113.2750	0.000	1	113.2750	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:P-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2H)(CHHP)(CH3)	C(NC[6]C)(PCOO)(H)2	C(NC[6]C)(H)3	N(C[6]C[6]2H)(CHHP)(CH3)	C(NC[6]C)(PCOO)(H)2	C(NC[6]C)(H)3	110.1850	0.000	1	110.1850	0.000	1	110.1850	0.000	1	110.1850	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	B[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(B[6]C[6]2Y)(CCHH)2	C(NB[6]C)(CH3)(H)2	C(NB[6]C)(CH3)(H)2	N(B[6]C[6]2Y)(CCHH)2	C(NB[6]C)(CH3)(H)2	C(NB[6]C)(CH3)(H)2	111.9130	0.000	1	111.9130	0.000	1	111.9130	0.000	1	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C-4:C-4:Si-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	C(NSiC)(CH3)(H)2	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	C(NSiC)(CH3)(H)2	115.2285	0.262	2	115.2285	0.069	2	115.2285	0.069	2	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[3,3]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	C(NC[3,3]C)(CH3)(H)2	C(NC[3,3]C)(CH3)(H)2	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	C(NC[3,3]C)(CH3)(H)2	C(NC[3,3]C)(CH3)(H)2	119.1120	0.000	1	119.1120	0.000	1	119.1120	0.000	1	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[3,6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[3,6]C[3,6]C[3]S[6])(CCHH)2	C(NC[3,6]C)(CH3)(H)2	C(NC[3,6]C)(CH3)(H)2	N(C[3,6]C[3,6]C[3]S[6])(CCHH)2	C(NC[3,6]C)(CH3)(H)2	C(NC[3,6]C)(CH3)(H)2	115.7930	0.000	1	115.7930	0.000	1	115.7930	0.000	1	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[3x6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[3x6]C[6,6]3)(CCHH)2	C(NC[3x6]C)(CHHN)(H)2	C(NC[3x6]C)(CHHN)(H)2	N(C[3x6]C[6,6]3)(CCHH)2	C(NC[3x6]C)(CHHN)(H)2	C(NC[3x6]C)(CHHN)(H)2	111.0080	0.531	3	111.0080	0.282	3	111.0080	0.282	3	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[4]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[4]C[4,5]C[4]H)(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	N(C[4]C[4,5]C[4]H)(CCHH)2	C(NC[4]C)(CH3)(H)2	C(NC[4]C)(CH3)(H)2	113.2660	0.000	1	113.2660	0.000	1	113.2660	0.000	1	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[6,6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6,6]C[3x6]C[6,6]C)(CCHH)2	C(NC[6,6]C)(CCHH)(H)2	C(NC[6,6]C)(CCHH)(H)2	N(C[6,6]C[3x6]C[6,6]C)(CCHH)2	C(NC[6,6]C)(CCHH)(H)2	C(NC[6,6]C)(CCHH)(H)2	112.7610	0.000	1	112.7610	0.000	1	112.7610	0.000	1	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)(CCHH)(H)2	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CCHH)(H)2	C(NC[6]C)(CCHH)(H)2	110.5580	0.000	1	110.5580	0.000	1	111.3363	4.655	3	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CHHN)(H)2	C(NC[6]C)(CHHN)(H)2	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CHHN)(H)2	C(NC[6]C)(CHHN)(H)2	113.7750	0.000	1	113.7750	0.000	1	111.3363	4.655	3	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CHHP)(H)2	C(NC[6]C)(CHHP)(H)2	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CHHP)(H)2	C(NC[6]C)(CHHP)(H)2	109.6760	0.000	1	109.6760	0.000	1	111.3363	4.655	3	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	Ge-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(GeCCN)(CCHH)2	C(NGeC)(CH3)(H)2	C(NGeC)(CH3)(H)2	N(GeCCN)(CCHH)2	C(NGeC)(CH3)(H)2	C(NGeC)(CH3)(H)2	114.3170	4.176	2	114.3170	17.440	2	114.3170	17.440	2	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	P[6]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[6]C[5,6]2O)(CCHH)2	C(NP[6]C)(CH3)(H)2	C(NP[6]C)(CH3)(H)2	N(P[6]C[5,6]2O)(CCHH)2	C(NP[6]C)(CH3)(H)2	C(NP[6]C)(CH3)(H)2	117.5770	0.000	1	117.5770	0.000	1	117.5770	0.000	1	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	Si-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(SiC[6a]LiN)(CCHH)2	C(NSiC)(CH3)(H)2	C(NSiC)(CH3)(H)2	N(SiC[6a]LiN)(CCHH)2	C(NSiC)(CH3)(H)2	C(NSiC)(CH3)(H)2	113.5360	0.554	2	113.5360	0.307	2	113.5360	0.307	2	113.5343	7.303	18	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6]H)(CHHO)(NCC)(H)	C(NCC)(H)3	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6]H)(CHHO)(NCC)(H)	C(NCC)(H)3	114.1940	0.000	2	114.1940	0.000	2	114.1940	0.000	2	113.2112	5.561	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CCCH)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CCCH)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCC)(H)3	109.9450	0.622	2	109.9450	0.387	2	112.8674	5.417	17	113.2112	5.561	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(NCC)(H)3	116.7715	0.494	2	116.7715	0.244	2	112.8674	5.417	17	113.2112	5.561	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HO)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HO)(NCC)(H)	C(NCC)(H)3	112.1790	0.000	1	112.1790	0.000	1	112.8674	5.417	17	113.2112	5.561	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCC)(H)3	111.8985	2.388	2	111.8985	5.702	2	112.8674	5.417	17	113.2112	5.561	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HH)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HH)(NCC)(H)	C(NCC)(H)3	113.9250	2.591	2	113.9250	6.712	2	112.8674	5.417	17	113.2112	5.561	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(NCC)(H)3	113.3710	0.000	2	113.3710	0.000	2	112.8674	5.417	17	113.2112	5.561	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CH3)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(NCC)(H)3	111.9170	3.437	2	111.9170	11.810	2	112.8674	5.417	17	113.2112	5.561	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CH3)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CH3)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCC)(H)3	112.7275	1.556	4	112.7275	2.421	4	112.8674	5.417	17	113.2112	5.561	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:1:1:1:	C-4:S-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(CH3)(NCS)(H)	C(NCS)(H)3	N(CC[6a]CH)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(CH3)(NCS)(H)	C(NCS)(H)3	117.0910	0.000	1	117.0910	0.000	1	117.0910	0.000	1	113.2112	5.561	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6]H)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6]H)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	115.6500	0.000	2	115.6500	0.000	2	115.6500	0.000	2	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CCH)(NCC)(H)2	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CCH)(NCC)(H)2	112.5660	0.672	2	112.5660	0.451	2	112.8606	1.484	5	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCH)(NCC)(H)2	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCH)(NCC)(H)2	113.6965	1.655	2	113.6965	2.740	2	112.8606	1.484	5	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCH)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCH)(NCC)(H)2	111.7780	0.000	1	111.7780	0.000	1	112.8606	1.484	5	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	112.8014	1.736	19	112.8014	3.012	19	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.9695	0.535	2	113.9695	0.287	2	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	115.4740	0.013	2	115.4740	0.000	2	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	112.7930	0.000	1	112.7930	0.000	1	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.8612	1.517	4	113.8612	2.300	4	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	110.2965	2.088	2	110.2965	4.360	2	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	115.5520	0.000	2	115.5520	0.000	2	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.0020	2.069	2	113.0020	4.281	2	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	112.4140	2.288	2	112.4140	5.236	2	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	112.8000	1.133	8	112.8000	1.283	8	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(C[6a]C[6a,6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(C[6a]C[6a,6a]2)(NCC)(H)2	110.2680	0.000	1	110.2680	0.000	1	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	116.0160	0.000	1	116.0160	0.000	1	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]N[6a])(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]N[6a])(NCC)(H)2	113.7860	0.800	2	113.7860	0.641	2	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	115.3205	1.150	4	115.3205	1.323	4	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.4370	0.776	2	113.4370	0.603	2	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	112.5687	0.977	6	112.5687	0.955	6	113.2117	3.033	60	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	P-3:N-3:H-1:H-1:	N(CC[6a]CH)(CHHP)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(PC[6a]C)(NCC)(H)2	N(CC[6a]CH)(CHHP)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(PC[6a]C)(NCC)(H)2	113.9347	2.468	6	113.9347	6.092	6	113.9347	6.092	6	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:P-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6a]HP)(CCHH)	C(C[6a]C[6a]2)(PO3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[6a]HP)(CCHH)	C(C[6a]C[6a]2)(PO3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	112.8590	0.000	1	112.8590	0.000	1	112.8590	0.000	1	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	116.3690	1.831	2	116.3690	3.354	2	117.7150	7.112	3	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	120.4070	0.000	1	120.4070	0.000	1	117.7150	7.112	3	113.4795	3.956	77	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	115.4193	0.533	4	115.4193	0.284	4	115.7729	3.290	10	116.0858	4.856	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	114.4445	4.515	2	114.4445	20.384	2	115.7729	3.290	10	116.0858	4.856	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)3	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	N(CC[6a]CH)3	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	116.7908	0.255	4	116.7908	0.065	4	115.7729	3.290	10	116.0858	4.856	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:P-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(PC[6a]2O)	C(C[6a]C[6a]2)(CCHO)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)2(PC[6a]2O)	C(C[6a]C[6a]2)(CCHO)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	114.8180	0.000	1	114.8180	0.000	1	117.1287	12.213	3	116.0858	4.856	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:P-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(PPdOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)2(PPdOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	115.4190	0.000	1	115.4190	0.000	1	117.1287	12.213	3	116.0858	4.856	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:3:1:	C-4:C-4:P-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)2(PRhOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	N(CC[6a]CH)2(PRhOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	121.1490	0.000	1	121.1490	0.000	1	117.1287	12.213	3	116.0858	4.856	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	3:4:4:1:	C[5]-4:C-4:C-4:	N-3:C-4:B-3:H-1:	N-3:C-4:C-4:H-1:	N(C[5]C[5]2C)(CBCH)(CCCH)	C(NC[5]C)(CCCH)(BCN)(H)	C(NC[5]C)(CH3)2(H)	N(C[5]C[5]2C)(CBCH)(CCCH)	C(NC[5]C)(CCCH)(BCN)(H)	C(NC[5]C)(CH3)2(H)	116.4400	0.000	1	116.4400	0.000	1	116.4400	0.000	1	116.4400	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)(NCC)(H)2	117.0150	0.103	2	117.0150	0.011	2	114.0405	2.975	12	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HO)(NCC)(H)	C(CHHO)(NCC)(H)2	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HO)(NCC)(H)	C(CHHO)(NCC)(H)2	114.5650	0.000	1	114.5650	0.000	1	114.0405	2.975	12	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCCO)(NCC)(H)2	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCCO)(NCC)(H)2	113.4087	1.522	3	113.4087	2.316	3	114.0405	2.975	12	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HO)(NCC)(H)2	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HO)(NCC)(H)2	111.9200	0.000	1	111.9200	0.000	1	114.0405	2.975	12	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[5]CH)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6a]CH)(CC[5]CH)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	113.5170	0.000	1	113.5170	0.000	1	114.0405	2.975	12	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CCHH)(NCC)(H)2	114.8390	0.000	1	114.8390	0.000	1	114.0405	2.975	12	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(NCC)(H)	C(CCHH)(NCC)(H)2	113.5420	0.033	2	113.5420	0.001	2	114.0405	2.975	12	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCCH)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCCH)(NCC)(H)2	112.3050	0.000	1	112.3050	0.000	1	114.0405	2.975	12	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-4:N-3:H-1:H-1:	N(CC[6a]CH)(CHHN)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCuCH)(NCC)(H)2	N(CC[6a]CH)(CHHN)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NCuCH)(NCC)(H)2	114.5693	2.342	4	114.5693	5.484	4	115.2086	5.916	10	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N-4:N-3:H-1:H-1:	N(CC[6a]CH)(CHHN)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NNiCH)(NCC)(H)2	N(CC[6a]CH)(CHHN)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(NNiCH)(NCC)(H)2	115.6348	2.610	6	115.6348	6.814	6	115.2086	5.916	10	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]CH)(CHHP)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(PC[6a]NiC)(NCC)(H)2	N(CC[6a]CH)(CHHP)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(PC[6a]NiC)(NCC)(H)2	114.6345	2.676	4	114.6345	7.159	4	114.6345	7.159	4	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[6a]-3:P-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6a]HP)(CCHH)	C(C[6a]C[6a]2)(PO3)(NCC)(H)	C(CC[6a]HO)(NCC)(H)2	N(CC[6a]HH)(CC[6a]HP)(CCHH)	C(C[6a]C[6a]2)(PO3)(NCC)(H)	C(CC[6a]HO)(NCC)(H)2	113.2230	0.000	1	113.2230	0.000	1	113.2230	0.000	1	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(CC3)(NCS)(H)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(CC3)(NCS)(H)2	120.9360	0.000	1	120.9360	0.000	1	120.9360	0.000	1	114.7596	5.787	28	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:2:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:N-3:C-2:H-1:	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[5]C[5]2Fe)(NCC)(CN)(H)	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(C[5]C[5]2Fe)(NCC)(CN)(H)	117.1910	0.000	1	117.1910	0.000	1	117.1910	0.000	1	117.1910	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCCH)(CCH)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCCH)(CCH)(NCC)(H)	114.7933	0.581	3	114.7933	0.337	3	115.4800	2.459	9	115.4800	2.459	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHO)(CCH)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHO)(CCH)(NCC)(H)	119.0660	0.000	1	119.0660	0.000	1	115.4800	2.459	9	115.4800	2.459	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]FH)(COO)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]FH)(COO)(NCC)(H)	114.9055	0.967	4	114.9055	0.935	4	115.4800	2.459	9	115.4800	2.459	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:3:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(COO)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(COO)(NCC)(H)	116.2520	0.000	1	116.2520	0.000	1	115.4800	2.459	9	115.4800	2.459	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CCCH)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCCH)(CCHH)(NCC)(H)	N(CC[6a]CH)(CCCH)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCCH)(CCHH)(NCC)(H)	116.0760	1.547	2	116.0760	2.394	2	116.0155	1.407	12	116.0155	1.407	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCFH)(CCHH)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCFH)(CCHH)(NCC)(H)	117.3790	0.000	1	117.3790	0.000	1	116.0155	1.407	12	116.0155	1.407	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHH)(CCHN)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHH)(CCHN)(NCC)(H)	116.3080	1.555	3	116.3080	2.419	3	116.0155	1.407	12	116.0155	1.407	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHH)(CCHO)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHH)(CCHO)(NCC)(H)	115.6520	0.000	1	115.6520	0.000	1	116.0155	1.407	12	116.0155	1.407	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHN)(CCHO)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHN)(CCHO)(NCC)(H)	114.0120	0.000	1	114.0120	0.000	1	116.0155	1.407	12	116.0155	1.407	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHO)(CHHO)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CCHO)(CHHO)(NCC)(H)	115.8050	0.000	1	115.8050	0.000	1	116.0155	1.407	12	116.0155	1.407	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HH)(CCHO)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HH)(CCHO)(NCC)(H)	114.9800	0.000	1	114.9800	0.000	1	116.0155	1.407	12	116.0155	1.407	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HO)(CCCH)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HO)(CCCH)(NCC)(H)	116.6410	0.281	2	116.6410	0.079	2	116.0155	1.407	12	116.0155	1.407	12	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:3:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N(CC[6a]CC)(CH3)2	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C(NCC)(H)3	N(CC[6a]CC)(CH3)2	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C(NCC)(H)3	115.6490	0.301	2	115.6490	0.091	2	115.6490	0.091	2	115.6490	0.091	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:3:3:	3:3:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CC)(CC[6a]HH)2	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CC)(CC[6a]HH)2	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	C(C[6a]C[6a]2)(NCC)(H)2	115.1820	4.231	2	115.1820	17.904	2	115.1820	17.904	2	115.1820	17.904	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[3,3]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[3,3]Ge[3,3,4]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	N(B[3,3]Ge[3,3,4]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	114.7900	0.681	4	114.7900	0.464	4	115.1862	0.438	15	115.6973	1.424	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[3,3]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[3,3]Ge[3,3,5]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	N(B[3,3]Ge[3,3,5]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	115.3424	0.898	5	115.3424	0.807	5	115.1862	0.438	15	115.6973	1.424	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[3,3]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[3,3]Ge[3,3]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	N(B[3,3]Ge[3,3]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	115.3628	0.420	4	115.3628	0.176	4	115.1862	0.438	15	115.6973	1.424	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[3,3]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[3,3]Ge[3x3]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	N(B[3,3]Ge[3x3]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	C(NB[3,3]C)(CH3)2(H)	115.2350	0.322	2	115.2350	0.104	2	115.1862	0.438	15	115.6973	1.424	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	B[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(B[5]C[5,6]N[5]Ru)(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	N(B[5]C[5,6]N[5]Ru)(CCCH)2	C(NB[5]C)(CH3)2(H)	C(NB[5]C)(CH3)2(H)	115.9770	0.000	1	115.9770	0.000	1	115.9770	0.000	1	115.6973	1.424	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	C[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[5]C[5,6a]C[5]H)(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	N(C[5]C[5,6a]C[5]H)(CCCH)2	C(NC[5]C)(CH3)2(H)	C(NC[5]C)(CH3)2(H)	116.2000	0.000	1	116.2000	0.000	1	116.2000	0.000	1	115.6973	1.424	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	C[6]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[6]C[6,6a]O[6]H)(CCCH)2	C(NC[6]C)(CH3)2(H)	C(NC[6]C)(CH3)2(H)	N(C[6]C[6,6a]O[6]H)(CCCH)2	C(NC[6]C)(CH3)2(H)	C(NC[6]C)(CH3)2(H)	118.0000	0.000	1	118.0000	0.000	1	118.3245	0.211	2	115.6973	1.424	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	C[6]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(C[6]C[6]2H)(CCCH)2	C(NC[6]C)(CH3)2(H)	C(NC[6]C)(CH3)2(H)	N(C[6]C[6]2H)(CCCH)2	C(NC[6]C)(CH3)2(H)	C(NC[6]C)(CH3)2(H)	118.6490	0.000	1	118.6490	0.000	1	118.3245	0.211	2	115.6973	1.424	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:1:	3:4:4:1:	P[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(P[5]C[5]2O)(CCCH)2	C(NP[5]C)(CH3)2(H)	C(NP[5]C)(CH3)2(H)	N(P[5]C[5]2O)(CCCH)2	C(NP[5]C)(CH3)2(H)	C(NP[5]C)(CH3)2(H)	117.3260	0.000	1	117.3260	0.000	1	117.3260	0.000	1	115.6973	1.424	20	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:2:	3:1:1:1:	C[6]-4:C-4:C-4:	N-3:C-4:C-4:C-2:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2H)(CC3)(CH3)	C(NC[6]C)(CCCH)(CHHN)(CN)	C(NC[6]C)(H)3	N(C[6]C[6]2H)(CC3)(CH3)	C(NC[6]C)(CCCH)(CHHN)(CN)	C(NC[6]C)(H)3	114.8780	0.000	1	114.8780	0.000	1	114.8780	0.000	1	114.8780	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	3:4:4:3:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N(CC[6a]CC)(CH3)2	C(C[6a]C[6a]N[6a])(CH3)2(NCC)	C(NCC)(H)3	N(CC[6a]CC)(CH3)2	C(C[6a]C[6a]N[6a])(CH3)2(NCC)	C(NCC)(H)3	113.2580	2.121	2	113.2580	4.500	2	113.2580	4.500	2	113.2580	4.500	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	B-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CBHH)(CH3)2	C(BC[6a]2C)(NCC)(H)2	C(NCC)(H)3	N(CBHH)(CH3)2	C(BC[6a]2C)(NCC)(H)2	C(NCC)(H)3	111.3550	0.221	2	111.3550	0.049	2	111.3550	0.049	2	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CCCH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	114.4200	0.000	1	114.4200	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CC3)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CC3)(NCC)(H)2	C(NCC)(H)3	110.8983	1.944	6	110.8983	3.779	6	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CCCH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CCCH)(NCC)(H)2	C(NCC)(H)3	111.0815	1.042	4	111.0815	1.085	4	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CCCO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CCCO)(NCC)(H)2	C(NCC)(H)3	111.5714	1.478	20	111.5714	2.186	20	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CCCS)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CCCS)(NCC)(H)2	C(NCC)(H)3	110.5356	1.652	12	110.5356	2.729	12	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CCHH)(NCC)(H)2	C(NCC)(H)3	110.9661	1.562	102	110.9661	2.440	102	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CCHN)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CCHN)(NCC)(H)2	C(NCC)(H)3	111.2884	1.528	54	111.2884	2.336	54	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CCHO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CCHO)(NCC)(H)2	C(NCC)(H)3	110.6056	0.688	12	110.6056	0.473	12	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CC[3x3,3x5,12x6]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CC[3x3,3x5,12x6]HH)(NCC)(H)2	C(NCC)(H)3	111.1542	1.974	4	111.1542	3.897	4	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CC[3x3,4,3x5,14x6]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CC[3x3,4,3x5,14x6]HH)(NCC)(H)2	C(NCC)(H)3	111.0510	2.741	2	111.0510	7.512	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CC[5]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CC[5]HH)(NCC)(H)2	C(NCC)(H)3	111.7998	1.836	8	111.7998	3.371	8	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CC[5a]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CC[5a]HH)(NCC)(H)2	C(NCC)(H)3	110.6283	1.494	10	110.6283	2.233	10	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CC[6a]CH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CC[6a]CH)(NCC)(H)2	C(NCC)(H)3	110.9990	0.759	2	110.9990	0.577	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CC[6a]C[6]H)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CC[6a]C[6]H)(NCC)(H)2	C(NCC)(H)3	110.4040	1.535	18	110.4040	2.356	18	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	110.7420	0.346	2	110.7420	0.120	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CHHN)(NCC)(H)2	C(NCC)(H)3	110.3649	1.809	218	110.3649	3.273	218	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CHHO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CHHO)(NCC)(H)2	C(NCC)(H)3	111.5610	2.473	6	111.5610	6.115	6	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CHHP)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CHHP)(NCC)(H)2	C(NCC)(H)3	111.1773	1.310	4	111.1773	1.716	4	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CHHS)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CHHS)(NCC)(H)2	C(NCC)(H)3	110.4971	1.398	20	110.4971	1.955	20	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CMo2C)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CMo2C)(NCC)(H)2	C(NCC)(H)3	111.9705	2.422	2	111.9705	5.865	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CN[5]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CN[5]HH)(NCC)(H)2	C(NCC)(H)3	110.9831	1.323	8	110.9831	1.751	8	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CN[6]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CN[6]HH)(NCC)(H)2	C(NCC)(H)3	110.2865	1.294	10	110.2865	1.673	10	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)2	C(CO[4]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)(CH3)2	C(CO[4]HH)(NCC)(H)2	C(NCC)(H)3	111.0100	0.455	2	111.0100	0.207	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CCCO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CCCO)(NCC)(H)2	C(NCC)(H)3	111.8375	0.784	4	111.8375	0.614	4	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	110.7690	1.397	40	110.7690	1.952	40	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CCHN)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CCHN)(NCC)(H)2	C(NCC)(H)3	112.2440	0.000	1	112.2440	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CCHO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CCHO)(NCC)(H)2	C(NCC)(H)3	111.0920	0.000	1	111.0920	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CC[4,5]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CC[4,5]HH)(NCC)(H)2	C(NCC)(H)3	107.4150	0.000	1	107.4150	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CC[5,6]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CC[5,6]HH)(NCC)(H)2	C(NCC)(H)3	109.7070	0.000	1	109.7070	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CC[6a]2O)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CC[6a]2O)(NCC)(H)2	C(NCC)(H)3	111.9373	0.654	3	111.9373	0.427	3	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CC[6a]CC)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CC[6a]CC)(NCC)(H)2	C(NCC)(H)3	108.9345	1.258	2	108.9345	1.582	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	107.9490	0.000	1	107.9490	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CC[6a]HO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CC[6a]HO)(NCC)(H)2	C(NCC)(H)3	110.0180	0.000	1	110.0180	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	110.5505	1.610	95	110.5505	2.593	95	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	111.2180	0.994	21	111.2180	0.989	21	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CHHS)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CHHS)(NCC)(H)2	C(NCC)(H)3	107.5995	1.002	2	107.5995	1.004	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CN[5]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CN[5]HH)(NCC)(H)2	C(NCC)(H)3	107.4690	0.614	2	107.4690	0.377	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CN[6]CC)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CN[6]CC)(NCC)(H)2	C(NCC)(H)3	111.2990	0.091	2	111.2990	0.008	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)2(CH3)	C(CO[4]HH)(NCC)(H)2	C(NCC)(H)3	N(CCHH)2(CH3)	C(CO[4]HH)(NCC)(H)2	C(NCC)(H)3	110.5657	0.136	3	110.5657	0.018	3	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5a]CH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CC[5a]CH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	112.7620	0.000	1	112.7620	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CC[6]HH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	111.1110	0.000	1	111.1110	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CC[6]HH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	109.0760	0.000	1	109.0760	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]CH)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	115.1580	0.178	2	115.1580	0.032	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]CH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	114.2485	0.194	2	114.2485	0.038	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CCHH)(CH3)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]CH)(CCHH)(CH3)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	112.9900	0.000	1	112.9900	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	C(NCC)(H)3	112.5880	0.429	2	112.5880	0.184	2	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(CC[5,6]HO)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(CC[5,6]HO)(NCC)(H)2	C(NCC)(H)3	110.9500	3.222	4	110.9500	10.379	4	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]CO)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]CO)(NCC)(H)2	C(NCC)(H)3	112.1670	0.000	1	112.1670	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	C(NCC)(H)3	112.3175	0.286	4	112.3175	0.082	4	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]HO)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]HO)(NCC)(H)2	C(NCC)(H)3	112.9828	0.976	4	112.9828	0.952	4	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	111.1746	1.617	27	111.1746	2.613	27	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCHH)(CH3)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CCHH)(CH3)	C(CHHO)(NCC)(H)2	C(NCC)(H)3	111.7960	0.000	1	111.7960	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHfNO)(CCHH)(CH3)	C(CH3)(NCC)(H)2	C(NCC)(H)3	N(CHfNO)(CCHH)(CH3)	C(CH3)(NCC)(H)2	C(NCC)(H)3	112.8907	0.752	3	112.8907	0.566	3	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CIrHH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CIrHH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	109.5690	0.000	1	109.5690	0.000	1	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CZrNO)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	N(CZrNO)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	C(NCC)(H)3	115.7245	0.570	4	115.7245	0.325	4	110.8095	2.960	766	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[3]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[3]HH)(CH3)2	C(C[3]C[3]2H)(NCC)(H)2	C(NCC)(H)3	N(CC[3]HH)(CH3)2	C(C[3]C[3]2H)(NCC)(H)2	C(NCC)(H)3	110.3795	0.794	4	110.3795	0.631	4	110.3795	0.631	4	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]HH)(CH3)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(NCC)(H)3	N(CC[5]HH)(CH3)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(NCC)(H)3	110.7159	1.339	88	110.7159	1.792	88	110.7352	1.794	98	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]HH)(CH3)2	C(C[5]C[5]2Ru)(NCC)(H)2	C(NCC)(H)3	N(CC[5]HH)(CH3)2	C(C[5]C[5]2Ru)(NCC)(H)2	C(NCC)(H)3	110.5255	1.428	4	110.5255	2.038	4	110.7352	1.794	98	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]HH)(CH3)2	C(C[5]C[5]O[5]H)(NCC)(H)2	C(NCC)(H)3	N(CC[5]HH)(CH3)2	C(C[5]C[5]O[5]H)(NCC)(H)2	C(NCC)(H)3	111.2840	1.700	4	111.2840	2.889	4	110.7352	1.794	98	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]HH)(CH3)2	C(C[5]C[5]S[5]H)(NCC)(H)2	C(NCC)(H)3	N(CC[5]HH)(CH3)2	C(C[5]C[5]S[5]H)(NCC)(H)2	C(NCC)(H)3	110.9080	1.339	2	110.9080	1.794	2	110.7352	1.794	98	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[5a,6]C[6]H)(NCC)(H)2	C(NCC)(H)3	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[5a,6]C[6]H)(NCC)(H)2	C(NCC)(H)3	110.4740	0.000	1	110.4740	0.000	1	111.8788	5.345	9	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)(CH3)2	C(C[6]C[6,6a]2C[6])(NCC)(H)2	C(NCC)(H)3	N(CC[6]HH)(CH3)2	C(C[6]C[6,6a]2C[6])(NCC)(H)2	C(NCC)(H)3	113.0840	3.480	2	113.0840	12.113	2	111.8788	5.345	9	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]HH)(CH3)2	C(C[6]C[6]2H)(NCC)(H)2	C(NCC)(H)3	N(CC[6]HH)(CH3)2	C(C[6]C[6]2H)(NCC)(H)2	C(NCC)(H)3	111.7112	2.263	6	111.7112	5.120	6	111.8788	5.345	9	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)(CH3)2	C(NBCC)(NCC)(H)2	C(NCC)(H)3	N(CHHN)(CH3)2	C(NBCC)(NCC)(H)2	C(NCC)(H)3	112.8370	0.020	2	112.8370	0.000	2	114.4719	1.139	11	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)(CH3)2	C(NCCH)(NCC)(H)2	C(NCC)(H)3	N(CHHN)(CH3)2	C(NCCH)(NCC)(H)2	C(NCC)(H)3	115.1165	1.083	2	115.1165	1.172	2	114.4719	1.139	11	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)2(CH3)	C(NCoCC)(NCC)(H)2	C(NCC)(H)3	N(CHHN)2(CH3)	C(NCoCC)(NCC)(H)2	C(NCC)(H)3	114.5990	0.000	1	114.5990	0.000	1	114.4719	1.139	11	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHN)2(CH3)	C(NNiCH)(NCC)(H)2	C(NCC)(H)3	N(CHHN)2(CH3)	C(NNiCH)(NCC)(H)2	C(NCC)(H)3	114.7808	0.831	6	114.7808	0.690	6	114.4719	1.139	11	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CHHP)(CH3)	C(PCCN)(NCC)(H)2	C(NCC)(H)3	N(CC[6a]HH)(CHHP)(CH3)	C(PCCN)(NCC)(H)2	C(NCC)(H)3	108.5965	0.309	2	108.5965	0.095	2	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CFeHP)(CHHP)(CH3)	C(PFeCC)(NCC)(H)2	C(NCC)(H)3	N(CFeHP)(CHHP)(CH3)	C(PFeCC)(NCC)(H)2	C(NCC)(H)3	111.0585	0.456	2	111.0585	0.208	2	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)(CHHS)(CH3)	C(PC[6a]2Fe)(NCC)(H)2	C(NCC)(H)3	N(CHHP)(CHHS)(CH3)	C(PC[6a]2Fe)(NCC)(H)2	C(NCC)(H)3	111.4720	0.000	1	111.4720	0.000	1	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PCCW)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PCCW)(NCC)(H)2	C(NCC)(H)3	109.4507	0.636	6	109.4507	0.405	6	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2Fe)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PC[6a]2Fe)(NCC)(H)2	C(NCC)(H)3	109.2995	0.534	4	109.2995	0.285	4	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2Mo)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PC[6a]2Mo)(NCC)(H)2	C(NCC)(H)3	110.2733	1.050	4	110.2733	1.103	4	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2Ni)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PC[6a]2Ni)(NCC)(H)2	C(NCC)(H)3	109.3578	1.881	6	109.3578	3.538	6	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2Pd)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PC[6a]2Pd)(NCC)(H)2	C(NCC)(H)3	111.8635	0.261	2	111.8635	0.068	2	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2Rh)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PC[6a]2Rh)(NCC)(H)2	C(NCC)(H)3	111.4967	1.109	4	111.4967	1.230	4	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2S)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PC[6a]2S)(NCC)(H)2	C(NCC)(H)3	110.2720	1.714	2	110.2720	2.938	2	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2W)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PC[6a]2W)(NCC)(H)2	C(NCC)(H)3	109.3572	0.509	4	109.3572	0.259	4	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]NiC)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PC[6a]NiC)(NCC)(H)2	C(NCC)(H)3	109.7338	0.628	4	109.7338	0.394	4	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PFeCC)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PFeCC)(NCC)(H)2	C(NCC)(H)3	109.6298	0.647	26	109.6298	0.418	26	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PMoCC)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PMoCC)(NCC)(H)2	C(NCC)(H)3	109.7493	1.011	12	109.7493	1.022	12	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CHHP)2(CH3)	C(PNiCC)(NCC)(H)2	C(NCC)(H)3	N(CHHP)2(CH3)	C(PNiCC)(NCC)(H)2	C(NCC)(H)3	109.3464	0.308	5	109.3464	0.095	5	109.7934	1.092	84	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	Si-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSiHH)(CH3)2	C(SiC3)(NCC)(H)2	C(NCC)(H)3	N(CSiHH)(CH3)2	C(SiC3)(NCC)(H)2	C(NCC)(H)3	110.8415	1.696	2	110.8415	2.878	2	110.7460	4.870	5	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	Si-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSiHH)(CH3)2	C(SiC[6a]FF)(NCC)(H)2	C(NCC)(H)3	N(CSiHH)(CH3)2	C(SiC[6a]FF)(NCC)(H)2	C(NCC)(H)3	109.7260	3.329	2	109.7260	11.083	2	110.7460	4.870	5	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	Si-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CSiHH)(CHHN)(CH3)	C(SiCl2N)(NCC)(H)2	C(NCC)(H)3	N(CSiHH)(CHHN)(CH3)	C(SiCl2N)(NCC)(H)2	C(NCC)(H)3	112.5950	0.000	1	112.5950	0.000	1	110.7460	4.870	5	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(CH3)(PN3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	N(CCHH)(CH3)(PN3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	115.8389	0.660	8	115.8389	0.436	8	115.8389	0.436	8	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:P-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(PHNN)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	N(CCHH)(PHNN)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	113.8015	0.303	2	113.8015	0.092	2	111.7963	2.244	7	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:P-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(CCHH)(PNNO)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	N(CCHH)(PNNO)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	110.9942	0.727	5	110.9942	0.529	5	111.7963	2.244	7	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2H)(CCHH)(CH3)	C(CC[6,6]HH)(NC[6]C)(H)2	C(NC[6]C)(H)3	N(C[6]C[6]2H)(CCHH)(CH3)	C(CC[6,6]HH)(NC[6]C)(H)2	C(NC[6]C)(H)3	109.6630	0.000	1	109.6630	0.000	1	109.6630	0.000	1	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(C[6]C[6]2H)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NC[6]C)(H)2	C(NC[6]C)(H)3	N(C[6]C[6]2H)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NC[6]C)(H)2	C(NC[6]C)(H)3	109.3440	0.000	1	109.3440	0.000	1	109.3440	0.000	1	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	Ge-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(GeC[6a]NN)(CCHH)(CH3)	C(CHHN)(NGeC)(H)2	C(NGeC)(H)3	N(GeC[6a]NN)(CCHH)(CH3)	C(CHHN)(NGeC)(H)2	C(NGeC)(H)3	111.1863	1.689	3	111.1863	2.853	3	111.1863	2.853	3	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]2Pt)(CCHH)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	N(PC[6a]2Pt)(CCHH)(CH3)	C(CHHN)(NCP)(H)2	C(NCP)(H)3	111.2015	2.336	2	111.2015	5.455	2	111.2015	5.455	2	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CCHH)(NCS)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CCHH)(CH3)	C(CCHH)(NCS)(H)2	C(NCS)(H)3	114.3610	0.890	2	114.3610	0.791	2	114.9881	1.432	11	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CCHO)(NCS)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CCHH)(CH3)	C(CCHO)(NCS)(H)2	C(NCS)(H)3	117.4040	0.000	1	117.4040	0.000	1	114.9881	1.432	11	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6]HH)(NCS)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6]HH)(NCS)(H)2	C(NCS)(H)3	114.9430	0.000	1	114.9430	0.000	1	114.9881	1.432	11	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]2H)(NCS)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]2H)(NCS)(H)2	C(NCS)(H)3	114.5910	0.506	2	114.5910	0.256	2	114.9881	1.432	11	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]CH)(NCS)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]CH)(NCS)(H)2	C(NCS)(H)3	113.9940	0.000	1	113.9940	0.000	1	114.9881	1.432	11	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]HH)(NCS)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]HH)(NCS)(H)2	C(NCS)(H)3	115.1560	1.321	4	115.1560	1.745	4	114.9881	1.432	11	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NCS)(H)2	C(NCS)(H)3	N(SC[6a]OO)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NCS)(H)2	C(NCS)(H)3	114.8280	0.000	1	114.8280	0.000	1	114.8280	0.000	1	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	Si-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiC[5]CC)(CCHH)(CH3)	C(CHHN)(NSiC)(H)2	C(NSiC)(H)3	N(SiC[5]CC)(CCHH)(CH3)	C(CHHN)(NSiC)(H)2	C(NSiC)(H)3	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	110.8641	3.276	1014	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CCHH)3	C(CCHH)(NCC)(H)2	C(NCC)(CC)(H)2	N(CCHH)3	C(CCHH)(NCC)(H)2	C(NCC)(CC)(H)2	111.4190	0.000	1	111.4190	0.000	1	112.6364	0.744	7	114.3989	3.879	14	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(NCC)(CC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(NCC)(CC)(H)2	111.7440	0.000	1	111.7440	0.000	1	112.6364	0.744	7	114.3989	3.879	14	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(NCC)(CC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(NCC)(CC)(H)2	113.0584	0.569	5	113.0584	0.323	5	112.6364	0.744	7	114.3989	3.879	14	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:S-2:H-1:H-1:	N(CCHH)(CHHS)2	C(CCHH)(NCC)(H)2	C(NCC)(SC)(H)2	N(CCHH)(CHHS)2	C(CCHH)(NCC)(H)2	C(NCC)(SC)(H)2	115.3665	0.131	2	115.3665	0.017	2	115.3665	0.017	2	114.3989	3.879	14	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:2:1:1:	C-4:C-4:S-4:	C-4:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(CCHH)2(SCOO)	C(CCHH)(NCS)(H)2	C(NCS)(CC)(H)2	N(CCHH)2(SCOO)	C(CCHH)(NCS)(H)2	C(NCS)(CC)(H)2	116.5270	0.000	1	116.5270	0.000	1	116.5270	0.000	1	114.3989	3.879	14	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:2:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(NCS)(CC)(H)2	116.6735	0.660	2	116.6735	0.435	2	116.4673	0.230	4	114.3989	3.879	14	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:2:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[5a]C[6a]H)(NCS)(H)2	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[5a]C[6a]H)(NCS)(H)2	C(NCS)(CC)(H)2	116.4650	0.000	1	116.4650	0.000	1	116.4673	0.230	4	114.3989	3.879	14	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:2:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C-2:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	C(NCS)(CC)(H)2	116.0570	0.000	1	116.0570	0.000	1	116.4673	0.230	4	114.3989	3.879	14	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CCHO)(NCC)(H)2	C(CCC)(NCC)(H)2	N(CCHH)2(CC3)	C(CCHO)(NCC)(H)2	C(CCC)(NCC)(H)2	109.8460	0.000	1	109.8460	0.000	1	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CHHN)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)2(CC3)	C(CHHN)(NCC)(H)2	C(COO)(NCC)(H)2	111.3660	0.000	1	111.3660	0.000	1	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CNO)(NCC)(H)2	111.6141	1.470	7	111.6141	2.160	7	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CCHH)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)3	C(CCHH)(NCC)(H)2	C(COO)(NCC)(H)2	113.0127	0.769	3	113.0127	0.591	3	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CC[5a]HH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)3	C(CC[5a]HH)(NCC)(H)2	C(CCH)(NCC)(H)2	112.1875	1.353	2	112.1875	1.830	2	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CC[6a]CO)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)3	C(CC[6a]CO)(NCC)(H)2	C(COO)(NCC)(H)2	112.8135	1.836	2	112.8135	3.372	2	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CH3)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CCHH)3	C(CH3)(NCC)(H)2	C(CNO)(NCC)(H)2	113.0338	1.304	16	113.0338	1.701	16	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CCH)(NCC)(H)2	111.0631	0.925	8	111.0631	0.855	8	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CCN)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CCN)(NCC)(H)2	111.3257	0.599	8	111.3257	0.359	8	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CHN)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CHN)(NCC)(H)2	112.7985	2.234	2	112.7985	4.990	2	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CNO)(NCC)(H)2	111.9290	1.933	74	111.9290	3.737	74	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(COO)(NCC)(H)2	112.2243	1.929	43	112.2243	3.720	43	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CHHO)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)3	C(CHHO)(NCC)(H)2	C(CCH)(NCC)(H)2	112.2595	1.822	2	112.2595	3.320	2	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CHHO)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)3	C(CHHO)(NCC)(H)2	C(COO)(NCC)(H)2	113.8375	1.042	2	113.8375	1.085	2	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CHHS)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CCHH)3	C(CHHS)(NCC)(H)2	C(CNO)(NCC)(H)2	111.8727	1.515	6	111.8727	2.295	6	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CHHS)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)3	C(CHHS)(NCC)(H)2	C(COO)(NCC)(H)2	113.6840	0.000	1	113.6840	0.000	1	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CN[5,5]HH)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)3	C(CN[5,5]HH)(NCC)(H)2	C(COO)(NCC)(H)2	112.8860	0.000	1	112.8860	0.000	1	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CCH)(NCC)(H)2	111.9055	1.696	2	111.9055	2.878	2	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(COO)(NCC)(H)2	111.0745	0.902	2	111.0745	0.813	2	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CN[6]HH)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)3	C(CN[6]HH)(NCC)(H)2	C(COO)(NCC)(H)2	112.3260	0.000	1	112.3260	0.000	1	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)3	C(CNiCH)(NCC)(H)2	C(CCH)(NCC)(H)2	N(CCHH)3	C(CNiCH)(NCC)(H)2	C(CCH)(NCC)(H)2	109.4772	1.142	4	109.4772	1.304	4	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)2	C(CN[5,5]HH)(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[5]HH)(CCHH)2	C(CN[5,5]HH)(NCC)(H)2	C(COO)(NCC)(H)2	112.5370	0.007	2	112.5370	0.000	2	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(COO)(NCC)(H)2	114.4405	0.941	4	114.4405	0.885	4	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CNO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CNO)(NCC)(H)2	112.0720	0.000	1	112.0720	0.000	1	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHS)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHS)(NCC)(H)2	112.0780	0.000	1	112.0780	0.000	1	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CN[5,6]HH)(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CN[5,6]HH)(NCC)(H)2	C(COO)(NCC)(H)2	111.4220	0.000	1	111.4220	0.000	1	112.0700	3.150	197	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(CHHN)(NCC)(H)2	C(NCC)2(H)2	N(CCHH)(CHHN)2	C(CHHN)(NCC)(H)2	C(NCC)2(H)2	114.1911	0.622	17	114.1911	0.386	17	114.1425	0.406	18	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(CHHO)(NCC)(H)2	C(NNiC)(NCC)(H)2	N(CCHH)(CHHN)2	C(CHHO)(NCC)(H)2	C(NNiC)(NCC)(H)2	113.3170	0.000	1	113.3170	0.000	1	114.1425	0.406	18	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:P-3:H-1:H-1:	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(NCC)(PCC)(H)2	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(NCC)(PCC)(H)2	116.2643	2.737	4	116.2643	7.489	4	116.2643	7.489	4	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CCHH)(CHHS)2	C(CCHH)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CCHH)(CHHS)2	C(CCHH)(NCC)(H)2	C(SFe2)(NCC)(H)2	111.4699	2.881	20	111.4699	8.300	20	115.4087	15.084	56	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CCHH)(CHHS)2	C(CHHN)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CCHH)(CHHS)2	C(CHHN)(NCC)(H)2	C(SFe2)(NCC)(H)2	114.8360	0.594	2	114.8360	0.353	2	115.4087	15.084	56	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CCHH)(CHHS)2	C(CHHO)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CCHH)(CHHS)2	C(CHHO)(NCC)(H)2	C(SFe2)(NCC)(H)2	117.3293	2.334	26	117.3293	5.449	26	115.4087	15.084	56	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CCHH)(CHHS)2	C(CHHP)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CCHH)(CHHS)2	C(CHHP)(NCC)(H)2	C(SFe2)(NCC)(H)2	119.4685	1.655	2	119.4685	2.740	2	115.4087	15.084	56	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CCHH)(CHHS)2	C(CHHS)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CCHH)(CHHS)2	C(CHHS)(NCC)(H)2	C(SFe2)(NCC)(H)2	119.0527	1.620	6	119.0527	2.625	6	115.4087	15.084	56	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[3x6]-4:N-3:H-1:H-1:	N[5]-3:N-3:H-1:H-1:	N(CC[3x6]HH)(CN[5]HH)2	C(C[3x6]C[6,6]3)(NCC)(H)2	C(N[5]C[5]N[5])(NCC)(H)2	N(CC[3x6]HH)(CN[5]HH)2	C(C[3x6]C[6,6]3)(NCC)(H)2	C(N[5]C[5]N[5])(NCC)(H)2	118.7735	1.501	2	118.7735	2.254	2	118.7735	2.254	2	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5,5,6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.9045	0.943	2	111.9045	0.888	2	111.9045	0.888	2	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)2	C(C[5]N[5,5]C[6a]C[5])(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[5]HH)(CCHH)2	C(C[5]N[5,5]C[6a]C[5])(NCC)(H)2	C(COO)(NCC)(H)2	114.9025	0.496	2	114.9025	0.246	2	114.9025	0.246	2	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[5]HH)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	109.9440	0.226	2	109.9440	0.051	2	111.5790	1.907	18	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.4415	1.396	4	110.4415	1.949	4	111.5790	1.907	18	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	112.1045	1.206	6	112.1045	1.453	6	111.5790	1.907	18	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5]O[5]H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5]O[5]H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.8790	0.212	4	111.8790	0.045	4	111.5790	1.907	18	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5]O[5]O)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5]O[5]O)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	113.3125	0.756	2	113.3125	0.571	2	111.5790	1.907	18	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6]C)(NCC)(H)2	C(COO)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6]C)(NCC)(H)2	C(COO)(NCC)(H)2	113.2815	0.484	4	113.2815	0.234	4	113.2815	0.234	4	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]O[6]H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]O[6]H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	110.8630	0.000	1	110.8630	0.000	1	111.5008	0.400	6	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]S[6]H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]S[6]H)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.6620	0.000	1	111.6620	0.000	1	111.5008	0.400	6	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[6]HH)	C(C[6]C[6]O[6]O)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[6]HH)	C(C[6]C[6]O[6]O)(NCC)(H)2	C(C[6a]C[6a]2)(NCC)(H)2	111.6200	0.709	4	111.6200	0.503	4	111.5008	0.400	6	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiC)(NCC)(H)2	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiC)(NCC)(H)2	111.7280	0.000	1	111.7280	0.000	1	113.2622	1.244	5	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CHHN)3	C(NCoCH)(NCC)(H)2	C(NCoC)(NCC)(H)2	N(CHHN)3	C(NCoCH)(NCC)(H)2	C(NCoC)(NCC)(H)2	113.6458	0.823	4	113.6458	0.678	4	113.2622	1.244	5	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2Fe)(NCC)(H)2	C(COO)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2Fe)(NCC)(H)2	C(COO)(NCC)(H)2	111.9845	1.107	2	111.9845	1.225	2	111.9845	1.225	2	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-3:N-3:H-1:H-1:	N(CHHP)3	C(PC[6a]2Ni)(NCC)(H)2	C(PC[6a]2)(NCC)(H)2	N(CHHP)3	C(PC[6a]2Ni)(NCC)(H)2	C(PC[6a]2)(NCC)(H)2	109.8855	0.457	2	109.8855	0.209	2	109.8855	0.209	2	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	S-3:N-3:H-1:H-1:	N(CHHP)(CHHS)(CH3)	C(PC[6a]2Fe)(NCC)(H)2	C(SFe2)(NCC)(H)2	N(CHHP)(CHHS)(CH3)	C(PC[6a]2Fe)(NCC)(H)2	C(SFe2)(NCC)(H)2	113.6140	0.000	1	113.6140	0.000	1	113.6140	0.000	1	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	P[5]-4:N-3:H-1:H-1:	P[5]-3:N-3:H-1:H-1:	N(CP[5]HH)3	C(P[5]C[5]2Ru)(NCC)(H)2	C(P[5]C[5]2)(NCC)(H)2	N(CP[5]HH)3	C(P[5]C[5]2Ru)(NCC)(H)2	C(P[5]C[5]2)(NCC)(H)2	110.0085	0.986	2	110.0085	0.973	2	110.0085	0.973	2	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-4:	Si-4:N-3:H-1:H-1:	N-3:N-3:H-1:H-1:	N(CSiHH)(CHHN)(CH3)	C(SiCl2N)(NCC)(H)2	C(NCC)2(H)2	N(CSiHH)(CHHN)(CH3)	C(SiCl2N)(NCC)(H)2	C(NCC)2(H)2	107.9360	0.000	1	107.9360	0.000	1	107.9360	0.000	1	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N(C[6]C[6]2H)(CC[6a]HH)(CC[5]HH)	C(C[5]C[5]2Fe)(NC[6]C)(H)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	N(C[6]C[6]2H)(CC[6a]HH)(CC[5]HH)	C(C[5]C[5]2Fe)(NC[6]C)(H)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	109.8275	2.013	2	109.8275	4.053	2	109.8275	4.053	2	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCCH)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCCH)(NCS)(H)2	C(CCH)(NCS)(H)2	118.2010	0.000	1	118.2010	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCC)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCC)(NCS)(H)2	115.5780	0.567	2	115.5780	0.322	2	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCH)(NCS)(H)2	115.5850	0.000	1	115.5850	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCO)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCO)(NCS)(H)2	115.6450	0.000	1	115.6450	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[5a]C[6a]H)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[5a]C[6a]H)(NCS)(H)2	C(CCH)(NCS)(H)2	117.3270	0.000	1	117.3270	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[5a]HH)(NCS)(H)2	C(CCC)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[5a]HH)(NCS)(H)2	C(CCC)(NCS)(H)2	115.8860	0.000	1	115.8860	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[5a]HH)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[5a]HH)(NCS)(H)2	C(CCH)(NCS)(H)2	115.6890	0.000	1	115.6890	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]CH)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]CH)(NCS)(H)2	C(CCH)(NCS)(H)2	114.3000	0.000	1	114.3000	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]CH)(NCS)(H)2	C(CC[6a]C)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]CH)(NCS)(H)2	C(CC[6a]C)(NCS)(H)2	114.1710	2.513	2	114.1710	6.315	2	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	C(CCC)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	C(CCC)(NCS)(H)2	115.7860	0.000	1	115.7860	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	C(CCC)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	C(CCC)(NCS)(H)2	116.5610	0.000	1	116.5610	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CN[5]HH)(NCS)(H)2	C(CC[4]C)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CN[5]HH)(NCS)(H)2	C(CC[4]C)(NCS)(H)2	116.2180	0.000	1	116.2180	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CNiCH)(NCS)(H)2	C(CNiC)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CNiCH)(NCS)(H)2	C(CNiC)(NCS)(H)2	114.4480	0.000	1	114.4480	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CPtCC)(NCS)(H)2	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CPtCC)(NCS)(H)2	C(CCH)(NCS)(H)2	118.1840	0.000	1	118.1840	0.000	1	115.8330	2.048	16	112.9606	7.253	340	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:4:1:1:	P[6]-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	N-3:C-4:H-1:H-1:	N(P[6]N[6]2N)(CC[5]HH)(CCHH)	C(C[5]C[5]2Fe)(NP[6]C)(H)2	C(NP[6]C)(CCHH)(H)2	N(P[6]N[6]2N)(CC[5]HH)(CCHH)	C(C[5]C[5]2Fe)(NP[6]C)(H)2	C(NP[6]C)(CCHH)(H)2	116.6314	0.509	5	116.6314	0.259	5	116.6314	0.259	5	116.6314	0.259	5	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	3:4:4:1:	Si-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-3:C-4:C-4:H-1:	N(SiC[6a]CN)(CCCH)(CCHH)	C(CHHN)(NSiC)(H)2	C(NSiC)(CH3)2(H)	N(SiC[6a]CN)(CCCH)(CCHH)	C(CHHN)(NSiC)(H)2	C(NSiC)(CH3)2(H)	116.1020	0.520	2	116.1020	0.271	2	116.1020	0.271	2	116.1020	0.271	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	B-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(BC[6a]3)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	N(BC[6a]3)(CCHH)2	C(CH3)(NBC)(H)2	C(CH3)(NBC)(H)2	112.1585	0.196	2	112.1585	0.038	2	112.1585	0.038	2	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CAlNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CAlNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	120.2650	0.000	1	120.2650	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCCH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	110.6995	0.822	2	110.6995	0.676	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCCH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	114.7322	1.580	4	114.7322	2.498	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CC[6a]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCCH)(CCHH)2	C(CC[6a]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.1285	2.077	2	111.1285	4.313	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCCH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	113.7197	1.418	18	113.7197	2.011	18	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CHHP)(NCC)(H)2	C(CHHP)(NCC)(H)2	N(CCCH)(CCHH)2	C(CHHP)(NCC)(H)2	C(CHHP)(NCC)(H)2	110.8810	0.000	1	110.8810	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CCCH)(CCHH)2	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	113.2202	1.201	6	113.2202	1.442	6	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CN[5]CC)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCCH)(CCHH)2	C(CN[5]CC)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.5315	0.694	2	111.5315	0.481	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CN[6]HH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCCH)(CCHH)2	C(CN[6]HH)(NCC)(H)2	C(CHHN)(NCC)(H)2	110.2145	1.057	2	110.2145	1.118	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CCCO)(NCC)(H)2	C(CCCO)(NCC)(H)2	N(CCHH)2(CC3)	C(CCCO)(NCC)(H)2	C(CCCO)(NCC)(H)2	112.5500	0.801	4	112.5500	0.642	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CCCO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CC3)	C(CCCO)(NCC)(H)2	C(CHHO)(NCC)(H)2	112.2350	0.000	1	112.2350	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CCHH)(NCC)(H)2	C(CCHN)(NCC)(H)2	N(CCHH)2(CC3)	C(CCHH)(NCC)(H)2	C(CCHN)(NCC)(H)2	111.5600	0.000	1	111.5600	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CC3)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.1780	0.166	3	111.1780	0.028	3	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CC3)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	109.6780	0.000	1	109.6780	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CCCO)(NCC)(H)2	C(CCCO)(NCC)(H)2	N(CCHH)2(CH3)	C(CCCO)(NCC)(H)2	C(CCCO)(NCC)(H)2	115.3665	0.011	2	115.3665	0.000	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CH3)	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	112.3201	1.657	14	112.3201	2.745	14	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CCHH)(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CCHH)2(CH3)	C(CCHH)(NCC)(H)2	C(CCHO)(NCC)(H)2	112.5440	0.000	1	112.5440	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CH3)	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	112.6854	1.385	8	112.6854	1.918	8	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CCHN)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CH3)	C(CCHN)(NCC)(H)2	C(CHHO)(NCC)(H)2	114.3400	0.000	1	114.3400	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CC[4,5]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CH3)	C(CC[4,5]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	113.2690	0.000	1	113.2690	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CC[5,6]HH)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CCHH)2(CH3)	C(CC[5,6]HH)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	114.8260	0.000	1	114.8260	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CC[6a]2O)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CH3)	C(CC[6a]2O)(NCC)(H)2	C(CHHN)(NCC)(H)2	113.1440	0.000	1	113.1440	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CC[6a]2O)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CH3)	C(CC[6a]2O)(NCC)(H)2	C(CHHO)(NCC)(H)2	111.6765	0.347	2	111.6765	0.121	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CC[6a]CC)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)2(CH3)	C(CC[6a]CC)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.7830	0.641	2	111.7830	0.410	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CC[6a]HO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CH3)	C(CC[6a]HO)(NCC)(H)2	C(CHHO)(NCC)(H)2	110.2790	0.000	1	110.2790	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CH3)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.9192	1.833	41	111.9192	3.361	41	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CHHN)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CCHH)2(CH3)	C(CHHN)(NCC)(H)2	C(CHHS)(NCC)(H)2	109.7355	0.893	2	109.7355	0.798	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CH3)	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	112.2897	1.982	7	112.2897	3.927	7	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CN[5]HH)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	N(CCHH)2(CH3)	C(CN[5]HH)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	109.2990	0.000	1	109.2990	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CN[6]CC)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CH3)	C(CN[6]CC)(NCC)(H)2	C(CHHN)(NCC)(H)2	110.9800	0.318	2	110.9800	0.101	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CH3)	C(CO[4]HH)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CH3)	C(CO[4]HH)(NCC)(H)2	C(CHHO)(NCC)(H)2	113.5307	0.933	3	113.5307	0.871	3	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CHHP)	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	112.3400	0.000	1	112.3400	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CHHP)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	114.3930	0.000	1	114.3930	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	117.5704	1.221	5	117.5704	1.490	5	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(CHHO)(NCC)(H)2	114.0157	0.615	4	114.0157	0.378	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CNNY)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CNNY)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	119.3380	0.000	1	119.3380	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CSSV)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CSSV)	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.2160	0.000	1	116.2160	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	N(CCHH)3	C(CCCH)(NCC)(H)2	C(CCCH)(NCC)(H)2	111.3820	0.000	1	111.3820	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCCH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)3	C(CCCH)(NCC)(H)2	C(CCHH)(NCC)(H)2	110.6690	0.229	2	110.6690	0.052	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCCO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)3	C(CCCO)(NCC)(H)2	C(CHHO)(NCC)(H)2	114.8663	0.488	6	114.8663	0.239	6	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.8236	2.615	107	111.8236	6.838	107	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CCHO)(NCC)(H)2	113.1263	1.453	6	113.1263	2.111	6	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CF3)(NCC)(H)2	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CF3)(NCC)(H)2	114.6110	0.000	1	114.6110	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CH3)(NCC)(H)2	110.6945	2.209	4	110.6945	4.878	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.4246	2.149	54	111.4246	4.616	54	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CHHO)(NCC)(H)2	113.0517	1.434	6	113.0517	2.055	6	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CCHH)3	C(CCHH)(NCC)(H)2	C(CHHS)(NCC)(H)2	112.0605	1.927	24	112.0605	3.715	24	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHN)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)3	C(CCHN)(NCC)(H)2	C(CH3)(NCC)(H)2	112.1930	0.000	1	112.1930	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHN)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)3	C(CCHN)(NCC)(H)2	C(CHHO)(NCC)(H)2	111.0190	0.000	1	111.0190	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHO)(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CCHH)3	C(CCHO)(NCC)(H)2	C(CCHO)(NCC)(H)2	111.8396	3.384	9	111.8396	11.454	9	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHO)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)3	C(CCHO)(NCC)(H)2	C(CH3)(NCC)(H)2	110.3392	1.071	6	110.3392	1.146	6	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CCHO)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)3	C(CCHO)(NCC)(H)2	C(CHHN)(NCC)(H)2	113.1537	2.180	6	113.1537	4.754	6	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CC[5a]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)3	C(CC[5a]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.9415	0.721	2	111.9415	0.519	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CC[5a]HH)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)3	C(CC[5a]HH)(NCC)(H)2	C(CHHO)(NCC)(H)2	110.1808	1.360	4	110.1808	1.851	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CC[6]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)3	C(CC[6]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.6710	0.000	1	111.6710	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CC[6a]CO)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)3	C(CC[6a]CO)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.1240	0.648	2	111.1240	0.420	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CC[6a]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)3	C(CC[6a]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	114.3360	3.375	3	114.3360	11.393	3	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CC[6a]HH)(NCC)(H)2	C(CC[6]HH)(NCC)(H)2	N(CCHH)3	C(CC[6a]HH)(NCC)(H)2	C(CC[6]HH)(NCC)(H)2	111.0700	0.000	1	111.0700	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CC[6a]HO)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)3	C(CC[6a]HO)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.5390	0.064	2	111.5390	0.004	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)3	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	111.3265	3.013	84	111.3265	9.079	84	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CF3)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CF3)(NCC)(H)2	114.4180	0.000	1	114.4180	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(H)2	111.0017	1.218	14	111.0017	1.484	14	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	113.0086	3.073	987	113.0086	9.444	987	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CHHO)(NCC)(H)2	112.0137	2.021	14	112.0137	4.085	14	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CCHH)3	C(CHHN)(NCC)(H)2	C(CHHS)(NCC)(H)2	112.1963	2.088	7	112.1963	4.361	7	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CHHO)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)3	C(CHHO)(NCC)(H)2	C(CH3)(NCC)(H)2	112.6144	1.333	5	112.6144	1.778	5	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)3	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	113.1034	2.349	164	113.1034	5.520	164	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CCHH)3	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	112.5122	1.755	24	112.5122	3.078	24	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[5,5]HH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)3	C(CN[5,5]HH)(NCC)(H)2	C(CHHN)(NCC)(H)2	109.5400	0.000	1	109.5400	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.8222	1.321	4	111.8222	1.745	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CHHN)(NCC)(H)2	112.0380	2.240	2	112.0380	5.018	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CHHO)(NCC)(H)2	111.6920	3.746	2	111.6920	14.034	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	112.5717	3.000	32	112.5717	9.002	32	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CN[6]HH)(NCC)(H)2	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	C(CN[6]HH)(NCC)(H)2	109.0392	1.536	4	109.0392	2.360	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[5a]HH)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)3	C(CN[5a]HH)(NCC)(H)2	C(CH3)(NCC)(H)2	111.4200	0.000	1	111.4200	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[5a]HH)(NCC)(H)2	C(CN[5a]HH)(NCC)(H)2	N(CCHH)3	C(CN[5a]HH)(NCC)(H)2	C(CN[5a]HH)(NCC)(H)2	111.5793	1.782	8	111.5793	3.176	8	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[5a]HH)(NCC)(H)2	C(CN[6]HH)(NCC)(H)2	N(CCHH)3	C(CN[5a]HH)(NCC)(H)2	C(CN[6]HH)(NCC)(H)2	109.0820	5.221	2	109.0820	27.262	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[6]HH)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)3	C(CN[6]HH)(NCC)(H)2	C(CH3)(NCC)(H)2	111.6930	0.544	4	111.6930	0.296	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[6]HH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)3	C(CN[6]HH)(NCC)(H)2	C(CHHN)(NCC)(H)2	113.0050	1.422	3	113.0050	2.023	3	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CN[6]HH)(NCC)(H)2	C(CN[6]HH)(NCC)(H)2	N(CCHH)3	C(CN[6]HH)(NCC)(H)2	C(CN[6]HH)(NCC)(H)2	110.3805	2.265	10	110.3805	5.132	10	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)3	C(CNiCH)(NCC)(H)2	C(CNiCH)(NCC)(H)2	N(CCHH)3	C(CNiCH)(NCC)(H)2	C(CNiCH)(NCC)(H)2	110.2155	0.282	2	110.2155	0.080	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[3x3,4,3x5,14x6]C[6a]H)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[3x3,4,3x5,14x6]C[6a]H)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	111.2780	0.000	1	111.2780	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[5]HH)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	113.5012	1.341	4	113.5012	1.798	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	112.1826	0.570	5	112.1826	0.325	5	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[5a]HH)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	114.4507	0.527	4	114.4507	0.278	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	114.9125	0.812	2	114.9125	0.660	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	112.0980	0.660	2	112.0980	0.436	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	110.6150	0.000	1	110.6150	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	112.2750	1.577	2	112.2750	2.486	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	112.0040	1.921	5	112.0040	3.690	5	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]2H)(CCHH)2	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CC[6a]2H)(CCHH)2	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	110.1670	0.000	1	110.1670	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]2H)(CCHH)2	C(CN[5a]HH)(NCC)(H)2	C(CClHH)(NCC)(H)2	N(CC[6a]2H)(CCHH)2	C(CN[5a]HH)(NCC)(H)2	C(CClHH)(NCC)(H)2	112.6680	0.000	1	112.6680	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)2	C(CCCO)(NCC)(H)2	C(CCCO)(NCC)(H)2	N(CC[6a]CH)(CCHH)2	C(CCCO)(NCC)(H)2	C(CCCO)(NCC)(H)2	113.5720	0.000	1	113.5720	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CCHH)2	C(CC[6a]HO)(NCC)(H)2	C(CCCO)(NCC)(H)2	N(CC[6a]CH)(CCHH)2	C(CC[6a]HO)(NCC)(H)2	C(CCCO)(NCC)(H)2	114.1250	0.000	1	114.1250	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CCCN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CCCN)(NCC)(H)2	C(CHHN)(NCC)(H)2	110.4650	0.089	2	110.4650	0.008	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CC3)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CC3)(NCC)(H)2	113.0490	0.000	1	113.0490	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.4178	1.117	13	111.4178	1.248	13	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHO)(NCC)(H)2	111.9960	0.000	1	111.9960	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.8516	1.944	18	111.8516	3.780	18	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CCHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CCHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	110.8225	0.825	4	110.8225	0.680	4	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CC[5]HH)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CC[5]HH)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	112.9403	1.526	3	112.9403	2.330	3	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CC[6a]CN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CC[6a]CN)(NCC)(H)2	C(CHHN)(NCC)(H)2	110.6855	0.012	2	110.6855	0.000	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CClHH)(NCC)(H)2	C(CClHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CClHH)(NCC)(H)2	C(CClHH)(NCC)(H)2	113.3855	0.404	2	113.3855	0.163	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	111.6121	1.747	10	111.6121	3.053	10	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CH3)(NCC)(H)2	112.5030	0.000	1	112.5030	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHN)(NCC)(H)2	111.6847	1.763	76	111.6847	3.109	76	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CHHO)(NCC)(H)2	112.7985	2.983	2	112.7985	8.900	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHHO)(NCC)(H)2	112.0942	1.882	31	112.0942	3.542	31	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHO)(NCC)(H)2	C(CHHS)(NCC)(H)2	115.8320	0.000	1	115.8320	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CHHP)(NCC)(H)2	C(CHHP)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHP)(NCC)(H)2	C(CHHP)(NCC)(H)2	110.2187	0.289	3	110.2187	0.083	3	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHS)(NCC)(H)2	C(CHHS)(NCC)(H)2	111.2513	1.551	3	111.2513	2.405	3	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CN[5,5]HH)(NCC)(H)2	C(CN[5,5]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CN[5,5]HH)(NCC)(H)2	C(CN[5,5]HH)(NCC)(H)2	112.1260	0.000	1	112.1260	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CN[5]HH)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CN[5]HH)(NCC)(H)2	C(CN[5]HH)(NCC)(H)2	112.9652	1.762	5	112.9652	3.106	5	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCHH)2	C(CSeHH)(NCC)(H)2	C(CSeHH)(NCC)(H)2	N(CC[6a]HH)(CCHH)2	C(CSeHH)(NCC)(H)2	C(CSeHH)(NCC)(H)2	112.9637	1.646	7	112.9637	2.710	7	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CDyNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CDyNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	116.9415	0.173	2	116.9415	0.030	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CGdNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CGdNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	117.5925	0.527	2	117.5925	0.278	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CIrNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CIrNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	118.0880	0.000	1	118.0880	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CMoCC)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CMoCC)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.3490	0.000	1	115.3490	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[5a]HH)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CN[5a]HH)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	112.9300	1.739	2	112.9300	3.026	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CN[5a]HH)(CCHH)2	C(CN[5a]HH)(NCC)(H)2	C(CN[5a]HH)(NCC)(H)2	N(CN[5a]HH)(CCHH)2	C(CN[5a]HH)(NCC)(H)2	C(CN[5a]HH)(NCC)(H)2	113.9340	0.000	1	113.9340	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CSnOO)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CSnOO)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	118.6230	0.180	2	118.6230	0.032	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CTiCS)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CTiCS)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	118.4170	0.000	1	118.4170	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CTiNS)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CTiNS)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	115.9150	0.782	2	115.9150	0.612	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CZnNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CZnNN)(CCHH)2	C(CH3)(NCC)(H)2	C(CH3)(NCC)(H)2	118.8940	0.000	1	118.8940	0.000	1	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CZrNN)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CZrNN)(CCHH)2	C(CCHH)(NCC)(H)2	C(CCHH)(NCC)(H)2	118.4865	0.142	2	118.4865	0.020	2	112.6245	7.698	2008	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(CC[6a]HH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	N(CCHH)(CHHN)2	C(CC[6a]HH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	116.7420	0.192	2	116.7420	0.037	2	116.7420	0.037	2	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(CCHH)(NCC)(H)2	C(PO3)(NCC)(H)2	N(CCHH)2(CHHP)	C(CCHH)(NCC)(H)2	C(PO3)(NCC)(H)2	112.1510	0.000	1	112.1510	0.000	1	112.7970	0.835	2	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(PO3)(NCC)(H)2	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	C(PO3)(NCC)(H)2	113.4430	0.000	1	113.4430	0.000	1	112.7970	0.835	2	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CC[5]HH)(CCHH)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(CH3)(NCC)(H)2	111.7441	1.846	8	111.7441	3.409	8	111.5237	2.423	22	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5]HH)(CCHH)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(CHHN)(NCC)(H)2	112.2305	0.879	2	112.2305	0.773	2	111.5237	2.423	22	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)(CCHH)2	C(C[5]N[5,5]C[6a]C[5])(NCC)(H)2	C(CN[5,5]HH)(NCC)(H)2	N(CC[5]HH)(CCHH)2	C(C[5]N[5,5]C[6a]C[5])(NCC)(H)2	C(CN[5,5]HH)(NCC)(H)2	111.2465	0.264	2	111.2465	0.070	2	111.5237	2.423	22	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)2(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CC[5]HH)2(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(CCHH)(NCC)(H)2	110.6598	1.780	6	110.6598	3.170	6	111.5237	2.423	22	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)2(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CC[5]HH)2(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	111.4640	0.470	2	111.4640	0.220	2	111.5237	2.423	22	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5]HH)2(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[5]HH)2(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(CHHN)(NCC)(H)2	112.8640	0.701	2	112.8640	0.492	2	111.5237	2.423	22	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	N(CC[5]HH)2(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[5]C[5]2Fe)(NCC)(H)2	N(CC[5]HH)2(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[5]C[5]2Fe)(NCC)(H)2	112.0226	1.094	5	112.0226	1.196	5	111.9820	0.967	6	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]HH)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[5]C[5]2Fe)(NCC)(H)2	N(CC[6a]HH)(CC[5]HH)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(C[5]C[5]2Fe)(NCC)(H)2	111.7790	0.000	1	111.7790	0.000	1	111.9820	0.967	6	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[5a,6]C[6]H)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[5a,6]C[6]H)(NCC)(H)2	C(CC[6a]HH)(NCC)(H)2	113.3670	0.000	1	113.3670	0.000	1	112.4836	0.275	5	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6]C)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6]C)(NCC)(H)2	C(CHHN)(NCC)(H)2	112.2627	0.205	4	112.2627	0.042	4	112.4836	0.275	5	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:N-3:H-1:H-1:	N(CC[6]HH)3	C(C[6]C[6]2H)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(H)2	N(CC[6]HH)3	C(C[6]C[6]2H)(NCC)(H)2	C(C[6]C[6]2H)(NCC)(H)2	111.0613	0.680	3	111.0613	0.462	3	111.3277	0.592	4	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:N-3:H-1:H-1:	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]O[6]H)(NCC)(H)2	C(C[6]C[6]S[6]H)(NCC)(H)2	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]O[6]H)(NCC)(H)2	C(C[6]C[6]S[6]H)(NCC)(H)2	112.1270	0.000	1	112.1270	0.000	1	111.3277	0.592	4	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(NCuCC)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)(CHHN)2	C(NCuCC)(NCC)(H)2	C(CHHN)(NCC)(H)2	116.5540	0.165	4	116.5540	0.027	4	115.1412	2.424	11	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(CCHH)(NCC)(H)2	114.7140	0.834	4	114.7140	0.695	4	115.1412	2.424	11	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(CH3)(NCC)(H)2	114.8345	1.445	2	114.8345	2.087	2	115.1412	2.424	11	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(CHHO)(NCC)(H)2	111.8120	0.000	1	111.8120	0.000	1	115.1412	2.424	11	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CCCH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	N(CCCH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	111.8960	0.000	2	111.8960	0.000	2	114.6363	2.040	33	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(NCuCC)(NCC)(H)2	C(NCuCC)(NCC)(H)2	N(CCHH)(CHHN)2	C(NCuCC)(NCC)(H)2	C(NCuCC)(NCC)(H)2	117.1035	0.630	2	117.1035	0.397	2	114.6363	2.040	33	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	116.2220	0.472	4	116.2220	0.223	4	114.6363	2.040	33	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CC[6a]CH)(CHHN)2	C(NCuCH)(NCC)(H)2	C(NCuCH)(NCC)(H)2	N(CC[6a]CH)(CHHN)2	C(NCuCH)(NCC)(H)2	C(NCuCH)(NCC)(H)2	113.3410	0.013	2	113.3410	0.000	2	114.6363	2.040	33	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CC[6a]CH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	N(CC[6a]CH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	115.5480	0.526	3	115.5480	0.277	3	114.6363	2.040	33	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	N(CC[6a]HH)(CHHN)2	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	114.9646	1.498	5	114.9646	2.243	5	114.6363	2.040	33	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CHHN)2(CH3)	C(NCoCC)(NCC)(H)2	C(NCoCC)(NCC)(H)2	N(CHHN)2(CH3)	C(NCoCC)(NCC)(H)2	C(NCoCC)(NCC)(H)2	114.2080	0.000	1	114.2080	0.000	1	114.6363	2.040	33	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CHHN)2(CH3)	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	N(CHHN)2(CH3)	C(NNiCH)(NCC)(H)2	C(NNiCH)(NCC)(H)2	114.0720	1.276	3	114.0720	1.628	3	114.6363	2.040	33	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	N-4:N-3:H-1:H-1:	N-4:N-3:H-1:H-1:	N(CHHN)3	C(NCoCH)(NCC)(H)2	C(NCoCH)(NCC)(H)2	N(CHHN)3	C(NCoCH)(NCC)(H)2	C(NCoCH)(NCC)(H)2	114.1397	0.628	11	114.1397	0.394	11	114.6363	2.040	33	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2Au)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2Au)(NCC)(H)2	C(CCHH)(NCC)(H)2	116.2265	0.470	2	116.2265	0.221	2	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2Fe)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2Fe)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.7969	1.567	8	111.7969	2.456	8	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2Fe)(NCC)(H)2	C(CHOO)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2Fe)(NCC)(H)2	C(CHOO)(NCC)(H)2	112.5692	0.486	4	112.5692	0.236	4	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2Ni)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2Ni)(NCC)(H)2	C(CHHN)(NCC)(H)2	113.0780	0.197	2	113.0780	0.039	2	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2O)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2O)(NCC)(H)2	C(CCHH)(NCC)(H)2	111.5192	0.825	4	111.5192	0.681	4	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2Pd)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2Pd)(NCC)(H)2	C(CCHH)(NCC)(H)2	110.5755	0.899	2	110.5755	0.808	2	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]Fe2)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]Fe2)(NCC)(H)2	C(CHHO)(NCC)(H)2	110.1200	2.455	2	110.1200	6.027	2	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	C(CCHH)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	C(CCHH)(NCC)(H)2	113.9423	1.828	4	113.9423	3.340	4	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(PC[6a]OO)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CHHP)	C(PC[6a]OO)(NCC)(H)2	C(CHHN)(NCC)(H)2	110.3495	0.902	4	110.3495	0.814	4	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(PC[6a]OO)(NCC)(H)2	C(CHHO)(NCC)(H)2	N(CCHH)2(CHHP)	C(PC[6a]OO)(NCC)(H)2	C(CHHO)(NCC)(H)2	113.9347	0.436	4	113.9347	0.190	4	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(PC[6a]RhC)(NCC)(H)2	C(CH3)(NCC)(H)2	N(CCHH)2(CHHP)	C(PC[6a]RhC)(NCC)(H)2	C(CH3)(NCC)(H)2	111.9180	0.529	2	111.9180	0.280	2	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(CHHP)	C(PRuCC)(NCC)(H)2	C(CHHN)(NCC)(H)2	N(CCHH)2(CHHP)	C(PRuCC)(NCC)(H)2	C(CHHN)(NCC)(H)2	118.4040	0.583	6	118.4040	0.339	6	113.1340	7.540	44	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCCH)(CHHP)2	C(PC[6a]2Ni)(NCC)(H)2	C(PC[6a]2Ni)(NCC)(H)2	N(CCCH)(CHHP)2	C(PC[6a]2Ni)(NCC)(H)2	C(PC[6a]2Ni)(NCC)(H)2	110.8160	0.000	1	110.8160	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCCH)(CHHP)2	C(PC[6a]CuC)(NCC)(H)2	C(PC[6a]CuC)(NCC)(H)2	N(CCCH)(CHHP)2	C(PC[6a]CuC)(NCC)(H)2	C(PC[6a]CuC)(NCC)(H)2	112.5680	0.000	1	112.5680	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCCH)(CHHP)2	C(PNiCC)(NCC)(H)2	C(PNiCC)(NCC)(H)2	N(CCCH)(CHHP)2	C(PNiCC)(NCC)(H)2	C(PNiCC)(NCC)(H)2	110.2995	0.627	4	110.2995	0.393	4	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2Au)(NCC)(H)2	C(PC[6a]2Au)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2Au)(NCC)(H)2	C(PC[6a]2Au)(NCC)(H)2	115.9050	0.000	1	115.9050	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2Fe)(NCC)(H)2	C(PC[6a]2Fe)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2Fe)(NCC)(H)2	C(PC[6a]2Fe)(NCC)(H)2	113.2223	1.379	7	113.2223	1.903	7	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2Ni)(NCC)(H)2	C(PC[6a]2Ni)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2Ni)(NCC)(H)2	C(PC[6a]2Ni)(NCC)(H)2	114.1310	0.000	1	114.1310	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2O)(NCC)(H)2	C(PC[6a]2O)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2O)(NCC)(H)2	C(PC[6a]2O)(NCC)(H)2	110.7770	0.426	2	110.7770	0.181	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]2Pd)(NCC)(H)2	C(PC[6a]2Pd)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]2Pd)(NCC)(H)2	C(PC[6a]2Pd)(NCC)(H)2	109.3240	0.000	1	109.3240	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]Fe2)(NCC)(H)2	C(PC[6a]Fe2)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]Fe2)(NCC)(H)2	C(PC[6a]Fe2)(NCC)(H)2	112.8220	0.000	1	112.8220	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CCHH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	N(CCHH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	111.4240	1.147	2	111.4240	1.315	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[5a]HH)(CHHP)2	C(PNiCC)(NCC)(H)2	C(PNiCC)(NCC)(H)2	N(CC[5a]HH)(CHHP)2	C(PNiCC)(NCC)(H)2	C(PNiCC)(NCC)(H)2	111.2360	2.544	2	111.2360	6.473	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[5a]HH)(CHHP)2	C(PO3)(NCC)(H)2	C(PO3)(NCC)(H)2	N(CC[5a]HH)(CHHP)2	C(PO3)(NCC)(H)2	C(PO3)(NCC)(H)2	115.1400	0.000	1	115.1400	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]2H)(CHHP)2	C(PC[6]NiC)(NCC)(H)2	C(PC[6]NiC)(NCC)(H)2	N(CC[6a]2H)(CHHP)2	C(PC[6]NiC)(NCC)(H)2	C(PC[6]NiC)(NCC)(H)2	110.0665	1.068	4	110.0665	1.140	4	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]2H)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	N(CC[6a]2H)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	113.2450	0.000	1	113.2450	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]CH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	N(CC[6a]CH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	110.6980	0.407	2	110.6980	0.166	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PCCW)(NCC)(H)2	C(PCCW)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PCCW)(NCC)(H)2	C(PCCW)(NCC)(H)2	111.8800	0.596	4	111.8800	0.355	4	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6]NiC)(NCC)(H)2	C(PC[6]NiC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6]NiC)(NCC)(H)2	C(PC[6]NiC)(NCC)(H)2	113.8365	2.068	10	113.8365	4.277	10	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6a]2Mo)(NCC)(H)2	C(PC[6a]2Mo)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6a]2Mo)(NCC)(H)2	C(PC[6a]2Mo)(NCC)(H)2	111.8590	0.614	2	111.8590	0.377	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6a]CrC)(NCC)(H)2	C(PC[6a]CrC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6a]CrC)(NCC)(H)2	C(PC[6a]CrC)(NCC)(H)2	113.2941	3.063	12	113.2941	9.382	12	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6a]FeC)(NCC)(H)2	C(PC[6a]FeC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6a]FeC)(NCC)(H)2	C(PC[6a]FeC)(NCC)(H)2	114.0144	1.261	8	114.0144	1.589	8	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6a]MnC)(NCC)(H)2	C(PC[6a]MnC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6a]MnC)(NCC)(H)2	C(PC[6a]MnC)(NCC)(H)2	115.3325	2.224	2	115.3325	4.946	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6a]MoC)(NCC)(H)2	C(PC[6a]MoC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6a]MoC)(NCC)(H)2	C(PC[6a]MoC)(NCC)(H)2	113.2380	0.577	2	113.2380	0.333	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	114.3099	1.822	8	114.3099	3.320	8	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6a]PdC)(NCC)(H)2	C(PC[6a]PdC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6a]PdC)(NCC)(H)2	C(PC[6a]PdC)(NCC)(H)2	114.2740	0.712	4	114.2740	0.506	4	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6a]RhC)(NCC)(H)2	C(PC[6a]RhC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6a]RhC)(NCC)(H)2	C(PC[6a]RhC)(NCC)(H)2	115.9133	1.561	4	115.9133	2.436	4	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PC[6a]RuC)(NCC)(H)2	C(PC[6a]RuC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PC[6a]RuC)(NCC)(H)2	C(PC[6a]RuC)(NCC)(H)2	114.5160	1.689	6	114.5160	2.853	6	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PCoCC)(NCC)(H)2	C(PCoCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PCoCC)(NCC)(H)2	C(PCoCC)(NCC)(H)2	113.5625	1.190	2	113.5625	1.416	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PCrCC)(NCC)(H)2	C(PCrCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PCrCC)(NCC)(H)2	C(PCrCC)(NCC)(H)2	111.3687	0.631	3	111.3687	0.398	3	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PFeCC)(NCC)(H)2	C(PFeCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PFeCC)(NCC)(H)2	C(PFeCC)(NCC)(H)2	113.2772	1.446	4	113.2772	2.091	4	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PMoCC)(NCC)(H)2	C(PMoCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PMoCC)(NCC)(H)2	C(PMoCC)(NCC)(H)2	112.3031	0.483	7	112.3031	0.233	7	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PNiCC)(NCC)(H)2	C(PNiCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PNiCC)(NCC)(H)2	C(PNiCC)(NCC)(H)2	110.7563	0.497	3	110.7563	0.247	3	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CC[6a]HH)(CHHP)2	C(PRuCC)(NCC)(H)2	C(PRuCC)(NCC)(H)2	N(CC[6a]HH)(CHHP)2	C(PRuCC)(NCC)(H)2	C(PRuCC)(NCC)(H)2	112.8302	0.908	4	112.8302	0.824	4	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CC3)	C(PC[6]NiC)(NCC)(H)2	C(PC[6]NiC)(NCC)(H)2	N(CHHP)2(CC3)	C(PC[6]NiC)(NCC)(H)2	C(PC[6]NiC)(NCC)(H)2	111.7842	0.960	6	111.7842	0.921	6	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PCCW)(NCC)(H)2	C(PCCW)(NCC)(H)2	N(CHHP)2(CH3)	C(PCCW)(NCC)(H)2	C(PCCW)(NCC)(H)2	111.4077	0.774	3	111.4077	0.600	3	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2Fe)(NCC)(H)2	C(PC[6a]2Fe)(NCC)(H)2	N(CHHP)2(CH3)	C(PC[6a]2Fe)(NCC)(H)2	C(PC[6a]2Fe)(NCC)(H)2	112.5430	0.509	2	112.5430	0.259	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2Mo)(NCC)(H)2	C(PC[6a]2Mo)(NCC)(H)2	N(CHHP)2(CH3)	C(PC[6a]2Mo)(NCC)(H)2	C(PC[6a]2Mo)(NCC)(H)2	112.4950	1.423	2	112.4950	2.024	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2Ni)(NCC)(H)2	C(PC[6a]2Ni)(NCC)(H)2	N(CHHP)2(CH3)	C(PC[6a]2Ni)(NCC)(H)2	C(PC[6a]2Ni)(NCC)(H)2	113.0107	1.349	3	113.0107	1.821	3	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2Pd)(NCC)(H)2	C(PC[6a]2Pd)(NCC)(H)2	N(CHHP)2(CH3)	C(PC[6a]2Pd)(NCC)(H)2	C(PC[6a]2Pd)(NCC)(H)2	112.2150	0.000	1	112.2150	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2Rh)(NCC)(H)2	C(PC[6a]2Rh)(NCC)(H)2	N(CHHP)2(CH3)	C(PC[6a]2Rh)(NCC)(H)2	C(PC[6a]2Rh)(NCC)(H)2	112.5115	2.604	2	112.5115	6.782	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2S)(NCC)(H)2	C(PC[6a]2S)(NCC)(H)2	N(CHHP)2(CH3)	C(PC[6a]2S)(NCC)(H)2	C(PC[6a]2S)(NCC)(H)2	111.2670	0.000	1	111.2670	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]2W)(NCC)(H)2	C(PC[6a]2W)(NCC)(H)2	N(CHHP)2(CH3)	C(PC[6a]2W)(NCC)(H)2	C(PC[6a]2W)(NCC)(H)2	111.8110	1.465	2	111.8110	2.147	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PC[6a]NiC)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	N(CHHP)2(CH3)	C(PC[6a]NiC)(NCC)(H)2	C(PC[6a]NiC)(NCC)(H)2	114.9225	1.083	2	114.9225	1.172	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PFeCC)(NCC)(H)2	C(PFeCC)(NCC)(H)2	N(CHHP)2(CH3)	C(PFeCC)(NCC)(H)2	C(PFeCC)(NCC)(H)2	111.9692	1.198	13	111.9692	1.436	13	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PMoCC)(NCC)(H)2	C(PMoCC)(NCC)(H)2	N(CHHP)2(CH3)	C(PMoCC)(NCC)(H)2	C(PMoCC)(NCC)(H)2	112.5713	0.527	6	112.5713	0.278	6	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)2(CH3)	C(PNiCC)(NCC)(H)2	C(PNiCC)(NCC)(H)2	N(CHHP)2(CH3)	C(PNiCC)(NCC)(H)2	C(PNiCC)(NCC)(H)2	111.1690	0.845	3	111.1690	0.713	3	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)3	C(PC[5]2O)(NCC)(H)2	C(PC[5]2W)(NCC)(H)2	N(CHHP)3	C(PC[5]2O)(NCC)(H)2	C(PC[5]2W)(NCC)(H)2	110.8585	1.655	2	110.8585	2.740	2	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)3	C(PC[5]2W)(NCC)(H)2	C(PC[5]2W)(NCC)(H)2	N(CHHP)3	C(PC[5]2W)(NCC)(H)2	C(PC[5]2W)(NCC)(H)2	110.9830	0.000	1	110.9830	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)3	C(PC[6a]2Co)(NCC)(H)2	C(PC[6a]2Co)(NCC)(H)2	N(CHHP)3	C(PC[6a]2Co)(NCC)(H)2	C(PC[6a]2Co)(NCC)(H)2	114.8572	0.461	4	114.8572	0.213	4	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)3	C(PC[6a]2Mo)(NCC)(H)2	C(PC[6a]2Mo)(NCC)(H)2	N(CHHP)3	C(PC[6a]2Mo)(NCC)(H)2	C(PC[6a]2Mo)(NCC)(H)2	115.3636	0.458	5	115.3636	0.210	5	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)3	C(PC[6a]2Ni)(NCC)(H)2	C(PC[6a]2Ni)(NCC)(H)2	N(CHHP)3	C(PC[6a]2Ni)(NCC)(H)2	C(PC[6a]2Ni)(NCC)(H)2	112.9130	0.000	1	112.9130	0.000	1	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)3	C(PC[6a]2Ru)(NCC)(H)2	C(PC[6a]2Ru)(NCC)(H)2	N(CHHP)3	C(PC[6a]2Ru)(NCC)(H)2	C(PC[6a]2Ru)(NCC)(H)2	115.2381	0.935	9	115.2381	0.874	9	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)3	C(PC[6a]2W)(NCC)(H)2	C(PC[6a]2W)(NCC)(H)2	N(CHHP)3	C(PC[6a]2W)(NCC)(H)2	C(PC[6a]2W)(NCC)(H)2	116.4051	0.401	9	116.4051	0.161	9	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)3	C(PFeCC)(NCC)(H)2	C(PFeCC)(NCC)(H)2	N(CHHP)3	C(PFeCC)(NCC)(H)2	C(PFeCC)(NCC)(H)2	113.6481	0.805	17	113.6481	0.648	17	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)3	C(PO3)(NCC)(H)2	C(PO3)(NCC)(H)2	N(CHHP)3	C(PO3)(NCC)(H)2	C(PO3)(NCC)(H)2	110.3192	0.489	4	110.3192	0.240	4	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	P-4:N-3:H-1:H-1:	N(CHHP)3	C(PRuCC)(NCC)(H)2	C(PRuCC)(NCC)(H)2	N(CHHP)3	C(PRuCC)(NCC)(H)2	C(PRuCC)(NCC)(H)2	114.8480	0.258	3	114.8480	0.067	3	113.1615	4.023	217	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	P[5]-4:N-3:H-1:H-1:	P[5]-4:N-3:H-1:H-1:	N(CP[5]HH)3	C(P[5]C[5]2Ru)(NCC)(H)2	C(P[5]C[5]2Ru)(NCC)(H)2	N(CP[5]HH)3	C(P[5]C[5]2Ru)(NCC)(H)2	C(P[5]C[5]2Ru)(NCC)(H)2	114.8919	1.447	7	114.8919	2.093	7	114.8919	2.093	7	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PCNN)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PCNN)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.2960	0.238	3	116.2960	0.057	3	115.7918	1.019	21	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PHNN)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CCHH)2(PHNN)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	114.7480	0.000	1	114.7480	0.000	1	115.7918	1.019	21	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PINN)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CCHH)2(PINN)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	115.7410	0.464	2	115.7410	0.215	2	115.7918	1.019	21	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PINN)	C(CCHH)(NCP)(H)2	C(CCHH)(NCP)(H)2	N(CCHH)2(PINN)	C(CCHH)(NCP)(H)2	C(CCHH)(NCP)(H)2	116.2083	1.811	3	116.2083	3.280	3	115.7918	1.019	21	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PN3)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	N(CCHH)2(PN3)	C(CCCH)(NCP)(H)2	C(CHHN)(NCP)(H)2	115.5580	0.737	3	115.5580	0.544	3	115.7918	1.019	21	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PN3)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PN3)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	114.3580	0.000	1	114.3580	0.000	1	115.7918	1.019	21	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PNNO)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PNNO)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.4822	1.121	5	115.4822	1.256	5	115.7918	1.019	21	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PNOS)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PNOS)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.2040	0.649	2	116.2040	0.421	2	115.7918	1.019	21	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:P-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(PO3)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(CCHH)2(PO3)	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	117.0340	0.000	1	117.0340	0.000	1	115.7918	1.019	21	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CCHH)2(SCOO)	C(CH3)(NCS)(H)2	C(CH3)(NCS)(H)2	N(CCHH)2(SCOO)	C(CH3)(NCS)(H)2	C(CH3)(NCS)(H)2	116.0180	0.000	1	116.0180	0.000	1	116.0180	0.000	1	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[6]HH)(CCHH)(SCOO)	C(C[6]C[6]2H)(NCS)(H)2	C(CHHO)(NCS)(H)2	N(CC[6]HH)(CCHH)(SCOO)	C(C[6]C[6]2H)(NCS)(H)2	C(CHHO)(NCS)(H)2	117.4270	0.000	1	117.4270	0.000	1	117.4270	0.000	1	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[5,5,6]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(NCS)(H)2	C(CN[5]HH)(NCS)(H)2	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(NCS)(H)2	C(CN[5]HH)(NCS)(H)2	114.8335	0.675	4	114.8335	0.456	4	114.8335	0.456	4	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C[5,6]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(NCS)(H)2	C(CC[5]HH)(NCS)(H)2	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(NCS)(H)2	C(CC[5]HH)(NCS)(H)2	115.9405	1.435	2	115.9405	2.058	2	115.9405	2.058	2	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]CrP)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]CrP)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.7460	1.587	2	115.7460	2.518	2	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]Fe2)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]Fe2)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.1430	0.000	1	115.1430	0.000	1	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[5]PdO)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[5]PdO)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	114.5170	0.000	1	114.5170	0.000	1	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[6a]2O)(CCHH)2	C(CHHN)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[6a]2O)(CCHH)2	C(CHHN)(NCP)(H)2	C(CH3)(NCP)(H)2	115.1950	0.000	1	115.1950	0.000	1	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[6a]2S)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[6a]2S)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	114.1725	0.090	2	114.1725	0.008	2	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[6a]CuN)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[6a]CuN)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	117.1410	1.042	4	117.1410	1.086	4	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[6a]Fe2)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[6a]Fe2)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.8280	0.000	1	116.8280	0.000	1	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PC[6a]NS)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PC[6a]NS)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	116.6005	0.362	4	116.6005	0.131	4	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PCl2O)(CCHH)2	C(CClHH)(NCP)(H)2	C(CClHH)(NCP)(H)2	N(PCl2O)(CCHH)2	C(CClHH)(NCP)(H)2	C(CClHH)(NCP)(H)2	118.0350	0.000	1	118.0350	0.000	1	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PLiNP)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PLiNP)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.9045	0.479	2	115.9045	0.229	2	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PPdNO)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PPdNO)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	115.1183	0.964	6	115.1183	0.930	6	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(PZnBN)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	N(PZnBN)(CCHH)2	C(CH3)(NCP)(H)2	C(CH3)(NCP)(H)2	114.0030	0.000	1	114.0030	0.000	1	115.8093	1.626	26	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCCH)(NCS)(H)2	C(CCHO)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCCH)(NCS)(H)2	C(CCHO)(NCS)(H)2	114.9475	0.129	2	114.9475	0.017	2	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCCH)(NCS)(H)2	C(CHHN)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCCH)(NCS)(H)2	C(CHHN)(NCS)(H)2	116.5650	0.632	2	116.5650	0.400	2	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCHH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCHH)(NCS)(H)2	117.7498	2.279	11	117.7498	5.192	11	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCHI)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CCHI)(NCS)(H)2	117.6680	0.000	1	117.6680	0.000	1	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CHHO)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CHHO)(NCS)(H)2	117.0420	0.008	2	117.0420	0.000	2	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CHHS)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	C(CHHS)(NCS)(H)2	117.0083	0.718	3	117.0083	0.515	3	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CCHN)(NCS)(H)2	C(CHHN)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CCHN)(NCS)(H)2	C(CHHN)(NCS)(H)2	116.3330	0.000	1	116.3330	0.000	1	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[5a]CC)(NCS)(H)2	C(CN[5a]HH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[5a]CC)(NCS)(H)2	C(CN[5a]HH)(NCS)(H)2	116.0530	0.000	1	116.0530	0.000	1	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]CC)(NCS)(H)2	C(CHHS)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]CC)(NCS)(H)2	C(CHHS)(NCS)(H)2	117.6430	1.307	2	117.6430	1.708	2	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]HH)(NCS)(H)2	C(CC[6a]HH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]HH)(NCS)(H)2	C(CC[6a]HH)(NCS)(H)2	121.9410	0.000	1	121.9410	0.000	1	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CClHH)(NCS)(H)2	C(CCHH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CClHH)(NCS)(H)2	C(CCHH)(NCS)(H)2	114.9370	0.320	2	114.9370	0.102	2	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CH3)(NCS)(H)2	C(CH3)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CH3)(NCS)(H)2	C(CH3)(NCS)(H)2	117.1975	0.810	2	117.1975	0.656	2	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	C(CHHN)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	C(CHHN)(NCS)(H)2	118.5648	1.522	6	118.5648	2.317	6	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	C(CHHO)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	C(CHHO)(NCS)(H)2	117.3685	1.667	8	117.3685	2.778	8	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CN[5a]HH)(NCS)(H)2	C(CCHN)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CN[5a]HH)(NCS)(H)2	C(CCHN)(NCS)(H)2	115.6460	0.000	1	115.6460	0.000	1	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CN[6a]HH)(NCS)(H)2	C(CN[6a]HH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CN[6a]HH)(NCS)(H)2	C(CN[6a]HH)(NCS)(H)2	118.2990	0.000	1	118.2990	0.000	1	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCHH)2	C(CPtCH)(NCS)(H)2	C(CPtCH)(NCS)(H)2	N(SC[6a]OO)(CCHH)2	C(CPtCH)(NCS)(H)2	C(CPtCH)(NCS)(H)2	116.6450	0.000	1	116.6450	0.000	1	117.3587	3.279	47	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[3]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]C[3]O[3]H)(NCS)(H)2	C(CPtCC)(NCS)(H)2	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]C[3]O[3]H)(NCS)(H)2	C(CPtCC)(NCS)(H)2	117.4010	0.000	1	117.4010	0.000	1	117.4010	0.000	1	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,5]C[5]C)(NCS)(H)2	C(CN[5]HH)(NCS)(H)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,5]C[5]C)(NCS)(H)2	C(CN[5]HH)(NCS)(H)2	117.6703	3.871	3	117.6703	14.984	3	115.8668	3.730	13	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,5]O[5]C)(NCS)(H)2	C(CN[5]HH)(NCS)(H)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,5]O[5]C)(NCS)(H)2	C(CN[5]HH)(NCS)(H)2	115.2820	0.000	1	115.2820	0.000	1	115.8668	3.730	13	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2C)(NCS)(H)2	C(CC[5]HH)(NCS)(H)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2C)(NCS)(H)2	C(CC[5]HH)(NCS)(H)2	115.6240	0.097	3	115.6240	0.009	3	115.8668	3.730	13	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2H)(NCS)(H)2	C(CC[5]HH)(NCS)(H)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2H)(NCS)(H)2	C(CC[5]HH)(NCS)(H)2	114.7620	0.042	2	114.7620	0.002	2	115.8668	3.730	13	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]N[5]H)(NCS)(H)2	C(CN[5]HH)(NCS)(H)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]N[5]H)(NCS)(H)2	C(CN[5]HH)(NCS)(H)2	115.7390	0.249	2	115.7390	0.062	2	115.8668	3.730	13	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[6a]C[5]N[5])(NCS)(H)2	C(CCHH)(NCS)(H)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[6a]C[5]N[5])(NCS)(H)2	C(CCHH)(NCS)(H)2	115.0505	0.790	2	115.0505	0.624	2	115.8668	3.730	13	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	S-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2H)(NCS)(H)2	C(CHHO)(NCS)(H)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2H)(NCS)(H)2	C(CHHO)(NCS)(H)2	116.3960	0.000	1	116.3960	0.000	1	116.3960	0.000	1	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:3:1:1:	Si-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(SiCCN)(CCHH)2	C(CHHP)(NSiC)(H)2	C(CHHP)(NSiC)(H)2	N(SiCCN)(CCHH)2	C(CHHP)(NSiC)(H)2	C(CHHP)(NSiC)(H)2	114.6420	0.000	1	114.6420	0.000	1	114.6420	0.000	1	112.8948	7.681	2481	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)2	C(CCHH)(NCC)(H)2	C(CH3)2(NCC)(H)	112.7695	1.111	4	112.7695	1.235	4	113.7884	11.713	85	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)2	C(CHHN)(NCC)(H)2	C(CH3)2(NCC)(H)	113.7041	2.239	38	113.7041	5.015	38	113.7884	11.713	85	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)2	C(CHHP)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)2	C(CHHP)(NCC)(H)2	C(CH3)2(NCC)(H)	111.7825	1.139	2	111.7825	1.298	2	113.7884	11.713	85	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)2	C(CHHS)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)2	C(CHHS)(NCC)(H)2	C(CH3)2(NCC)(H)	113.8628	1.412	12	113.8628	1.995	12	113.7884	11.713	85	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CCHH)2	C(CN[6]HH)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CCHH)2	C(CN[6]HH)(NCC)(H)2	C(CH3)2(NCC)(H)	110.0605	2.733	2	110.0605	7.469	2	113.7884	11.713	85	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCHH)	C(CCHN)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)2(CCHH)	C(CCHN)(NCC)(H)2	C(CH3)2(NCC)(H)	112.7085	0.047	2	112.7085	0.002	2	113.7884	11.713	85	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCHH)	C(CH3)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)2(CCHH)	C(CH3)(NCC)(H)2	C(CH3)2(NCC)(H)	116.9105	23.479	2	116.9105	551.286	2	113.7884	11.713	85	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCHH)	C(CHHN)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)2(CCHH)	C(CHHN)(NCC)(H)2	C(CH3)2(NCC)(H)	114.7733	2.658	18	114.7733	7.064	18	113.7884	11.713	85	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCHH)	C(CN[5]HH)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)2(CCHH)	C(CN[5]HH)(NCC)(H)2	C(CH3)2(NCC)(H)	112.5255	1.336	4	112.5255	1.786	4	113.7884	11.713	85	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)(CCHH)	C(CHHN)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CC[6a]HH)(CCCH)(CCHH)	C(CHHN)(NCC)(H)2	C(CH3)2(NCC)(H)	114.8810	0.000	1	114.8810	0.000	1	113.7884	11.713	85	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[5,5,6]-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	C(CCCH)2(NCC)(H)	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	C(CCCH)2(NCC)(H)	113.8395	1.479	2	113.8395	2.186	2	113.8395	2.186	2	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CC[5]HH)(CCCH)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CC[5]HH)(CCCH)2	C(C[5]C[5]2Fe)(NCC)(H)2	C(CH3)2(NCC)(H)	112.8655	0.196	2	112.8655	0.038	2	112.8655	0.038	2	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CHHP)2	C(PC[6a]2Ni)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CHHP)2	C(PC[6a]2Ni)(NCC)(H)2	C(CH3)2(NCC)(H)	113.4150	2.619	2	113.4150	6.860	2	112.5510	1.682	12	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CHHP)2	C(PC[6a]CuC)(NCC)(H)2	C(CCHH)2(NCC)(H)	N(CCCH)(CHHP)2	C(PC[6a]CuC)(NCC)(H)2	C(CCHH)2(NCC)(H)	112.9055	0.218	2	112.9055	0.048	2	112.5510	1.682	12	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)(CHHP)2	C(PNiCC)(NCC)(H)2	C(CH3)2(NCC)(H)	N(CCCH)(CHHP)2	C(PNiCC)(NCC)(H)2	C(CH3)2(NCC)(H)	112.2464	1.141	8	112.2464	1.301	8	112.5510	1.682	12	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:H-1:	N(PC[5,6]RhC)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	C(CH3)2(NCP)(H)	N(PC[5,6]RhC)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	C(CH3)2(NCP)(H)	115.9690	0.000	1	115.9690	0.000	1	115.9690	0.000	1	113.6471	10.172	102	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)2(CC3)	C(CCHO)(NCC)(H)2	C(CH3)3(NCC)	N(CCHH)2(CC3)	C(CCHO)(NCC)(H)2	C(CH3)3(NCC)	114.3970	0.000	1	114.3970	0.000	1	114.6973	1.487	9	113.5074	3.675	25	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)2(CC3)	C(CHHN)(NCC)(H)2	C(CH3)3(NCC)	N(CCHH)2(CC3)	C(CHHN)(NCC)(H)2	C(CH3)3(NCC)	114.6053	1.270	6	114.6053	1.612	6	114.6973	1.487	9	113.5074	3.675	25	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CCHH)2(CC3)	C(CHHO)(NCC)(H)2	C(CHHO)3(NCC)	N(CCHH)2(CC3)	C(CHHO)(NCC)(H)2	C(CHHO)3(NCC)	115.1235	1.825	2	115.1235	3.331	2	114.6973	1.487	9	113.5074	3.675	25	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:4:3:	C-4:C-4:C-4:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(CHHP)2(CC3)	C(PC[6]NiC)(NCC)(H)2	C(CH3)3(NCC)	N(CHHP)2(CC3)	C(PC[6]NiC)(NCC)(H)2	C(CH3)3(NCC)	113.0661	1.446	12	113.0661	2.090	12	113.0661	2.090	12	113.5074	3.675	25	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:1:1:	4:4:4:3:	P-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:C-4:C-4:N-3:	N(PC[6a]2Pd)(CCHH)(CC3)	C(CHHN)(NCP)(H)2	C(CH3)3(NCP)	N(PC[6a]2Pd)(CCHH)(CC3)	C(CHHN)(NCP)(H)2	C(CH3)3(NCP)	112.1538	3.210	4	112.1538	10.306	4	112.1538	10.306	4	113.5074	3.675	25	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:N-3:C-2:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(NCC)(CN)(H)	C(NCC)(H)3	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(NCC)(CN)(H)	C(NCC)(H)3	111.9870	0.000	1	111.9870	0.000	1	111.9870	0.000	1	111.9870	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:C-2:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CCHN)(NCC)(CN)(H)	C(CCHH)(NCC)(H)2	N(CCCH)(CCHH)2	C(CCHN)(NCC)(CN)(H)	C(CCHH)(NCC)(H)2	115.4713	2.022	3	115.4713	4.088	3	115.7168	7.562	6	115.7168	7.562	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:N-3:C-2:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CCHN)(NCC)(CN)(H)	C(CHHN)(NCC)(H)2	N(CCCH)(CCHH)2	C(CCHN)(NCC)(CN)(H)	C(CHHN)(NCC)(H)2	115.9623	3.826	3	115.9623	14.637	3	115.7168	7.562	6	115.7168	7.562	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CCHH)(CH3)	C(CC[6a]CH)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CCHH)(CH3)	C(CC[6a]CH)(CNO)(NCC)(H)	C(NCC)(H)3	115.1280	0.655	2	115.1280	0.429	2	113.9412	2.867	19	113.7411	2.927	29	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CCCH)(COO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CCCH)(COO)(NCC)(H)	C(NCC)(H)3	114.1255	0.533	4	114.1255	0.284	4	113.9412	2.867	19	113.7411	2.927	29	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CC[6a]CH)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CC[6a]CH)(CNO)(NCC)(H)	C(NCC)(H)3	113.8035	2.934	2	113.8035	8.607	2	113.9412	2.867	19	113.7411	2.927	29	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CC[6a]CH)(COO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CC[6a]CH)(COO)(NCC)(H)	C(NCC)(H)3	113.9125	1.973	6	113.9125	3.891	6	113.9412	2.867	19	113.7411	2.927	29	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)(H)3	111.7345	2.784	2	111.7345	7.750	2	113.9412	2.867	19	113.7411	2.927	29	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(COO)(NCC)(H)	C(NCC)(H)3	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(COO)(NCC)(H)	C(NCC)(H)3	115.2360	0.000	1	115.2360	0.000	1	113.9412	2.867	19	113.7411	2.927	29	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(CHHO)(CCH)(NCC)(H)	C(NCC)(H)3	N(CC[6a]HH)(CCCH)(CH3)	C(CHHO)(CCH)(NCC)(H)	C(NCC)(H)3	114.1690	0.000	2	114.1690	0.000	2	113.9412	2.867	19	113.7411	2.927	29	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:C-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	C(NCC)(H)3	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	C(NCC)(H)3	112.3630	1.369	4	112.3630	1.873	4	112.3630	1.873	4	113.7411	2.927	29	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]C[5]H)(CH3)2	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCC)(H)	C(NCC)(H)3	N(CC[6a]C[5]H)(CH3)2	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCC)(H)	C(NCC)(H)3	114.0262	1.783	6	114.0262	3.179	6	114.0262	3.179	6	113.7411	2.927	29	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:2:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:S-2:H-1:H-1:	N(CCCH)(CHHS)2	C(CCHH)(COO)(NCC)(H)	C(NCC)(SC)(H)2	N(CCCH)(CHHS)2	C(CCHH)(COO)(NCC)(H)	C(NCC)(SC)(H)2	113.2073	2.541	4	113.2073	6.456	4	111.6375	7.867	12	112.8837	13.057	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:2:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:S-2:H-1:H-1:	N(CCCH)(CHHS)2	C(CC[6a]HH)(COO)(NCC)(H)	C(NCC)(SC)(H)2	N(CCCH)(CHHS)2	C(CC[6a]HH)(COO)(NCC)(H)	C(NCC)(SC)(H)2	112.4260	3.760	2	112.4260	14.141	2	111.6375	7.867	12	112.8837	13.057	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:2:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:S-2:H-1:H-1:	N(CCCH)(CHHS)2	C(CH3)(COO)(NCC)(H)	C(NCC)(SC)(H)2	N(CCCH)(CHHS)2	C(CH3)(COO)(NCC)(H)	C(NCC)(SC)(H)2	110.0415	3.688	2	110.0415	13.598	2	111.6375	7.867	12	112.8837	13.057	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:2:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:S-2:H-1:H-1:	N(CCCH)(CHHS)2	C(CHHO)(COO)(NCC)(H)	C(NCC)(SC)(H)2	N(CCCH)(CHHS)2	C(CHHO)(COO)(NCC)(H)	C(NCC)(SC)(H)2	110.4715	2.436	4	110.4715	5.932	4	111.6375	7.867	12	112.8837	13.057	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:2:1:1:	C-4:C-4:S-4:	C-4:C-3:N-3:H-1:	N-3:C-2:H-1:H-1:	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	C(NCS)(CC)(H)2	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	C(NCS)(CC)(H)2	118.7830	0.000	1	118.7830	0.000	1	118.7830	0.000	1	112.8837	13.057	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:2:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:C-2:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	C(NCS)(CC)(H)2	117.4110	1.353	2	117.4110	1.832	2	117.4110	1.832	2	112.8837	13.057	15	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CCCH)(CCHH)(CH3)	C(CC[6a]CH)(CNO)(NCC)(H)	C(CCH)(NCC)(H)2	N(CCCH)(CCHH)(CH3)	C(CC[6a]CH)(CNO)(NCC)(H)	C(CCH)(NCC)(H)2	111.4815	0.487	2	111.4815	0.237	2	112.3820	1.317	4	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CCHN)(CCH)(NCC)(H)	C(CCH)(NCC)(H)2	N(CCCH)(CCHH)2	C(CCHN)(CCH)(NCC)(H)	C(CCH)(NCC)(H)2	113.2825	0.687	2	113.2825	0.471	2	112.3820	1.317	4	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]FH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]FH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	115.7742	0.298	4	115.7742	0.089	4	114.6679	2.706	18	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]HN)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]HN)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	116.5390	0.000	1	116.5390	0.000	1	114.6679	2.706	18	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	112.3760	0.000	1	112.3760	0.000	1	114.6679	2.706	18	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCCH)	C(CC[6a]FH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCCH)	C(CC[6a]FH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.3535	0.600	2	113.3535	0.360	2	114.6679	2.706	18	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CCO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CCO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	114.4280	0.419	2	114.4280	0.175	2	114.6679	2.706	18	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	114.5559	1.996	8	114.5559	3.982	8	114.6679	2.706	18	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:N-3:H-1:H-1:	N(CCCH)(CHHN)2	C(CCCH)(CNO)(NCC)(H)	C(NCC)2(H)2	N(CCCH)(CHHN)2	C(CCCH)(CNO)(NCC)(H)	C(NCC)2(H)2	115.4872	1.939	6	115.4872	3.761	6	115.3762	3.332	20	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:N-3:H-1:H-1:	N(CCCH)(CHHN)2	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)2(H)2	N(CCCH)(CHHN)2	C(CC[6a]HH)(CNO)(NCC)(H)	C(NCC)2(H)2	115.2829	1.940	10	115.2829	3.763	10	115.3762	3.332	20	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	N-3:N-3:H-1:H-1:	N(CCCH)(CHHN)2	C(CH3)(CNO)(NCC)(H)	C(NCC)2(H)2	N(CCCH)(CHHN)2	C(CH3)(CNO)(NCC)(H)	C(NCC)2(H)2	115.4428	1.867	4	115.4428	3.486	4	115.3762	3.332	20	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	S-3:N-3:H-1:H-1:	N(CCCH)(CHHS)2	C(CHHS)(COO)(NCC)(H)	C(SFe2)(NCC)(H)2	N(CCCH)(CHHS)2	C(CHHS)(COO)(NCC)(H)	C(SFe2)(NCC)(H)2	119.2220	1.639	2	119.2220	2.687	2	119.2220	2.687	2	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[3]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]C[3]H)(CC[6a]HH)2	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]C[3]H)(CC[6a]HH)2	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	114.2575	1.718	2	114.2575	2.950	2	114.2575	2.950	2	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:C-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[5]CH)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[5]CH)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.8590	2.174	2	113.8590	4.725	2	113.8590	4.725	2	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]C[5]H)(CC[6a]HH)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]C[5]H)(CC[6a]HH)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	114.2435	3.497	2	114.2435	12.227	2	114.2435	12.227	2	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(CNO)(NCS)(H)	C(CCH)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(CNO)(NCS)(H)	C(CCH)(NCS)(H)2	116.2190	0.000	1	116.2190	0.000	1	116.2190	0.000	1	114.9109	4.193	51	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CH3)(COO)(NCC)(H)	C(CHHN)(NCC)(H)2	N(CCCH)(CCHH)2	C(CH3)(COO)(NCC)(H)	C(CHHN)(NCC)(H)2	108.1730	0.000	1	108.1730	0.000	1	113.5295	57.384	2	116.3222	30.478	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CH3)(COO)(NCC)(H)	C(CN[5]CC)(NCC)(H)2	N(CCCH)(CCHH)2	C(CH3)(COO)(NCC)(H)	C(CN[5]CC)(NCC)(H)2	118.8860	0.000	1	118.8860	0.000	1	113.5295	57.384	2	116.3222	30.478	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	C(CCHH)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	C(CCHH)(NCS)(H)2	119.1150	1.689	2	119.1150	2.851	2	119.1150	2.851	2	116.3222	30.478	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:3:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PCrOO)(CCCH)2	C(CH3)(CHH)(NCP)(H)	C(CH3)2(NCP)(H)	N(PCrOO)(CCCH)2	C(CH3)(CHH)(NCP)(H)	C(CH3)2(NCP)(H)	122.0640	0.000	1	122.0640	0.000	1	122.0640	0.000	1	122.0640	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CCHH)(CH3)	C(CCCH)(CHHN)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CCHH)(CH3)	C(CCCH)(CHHN)(NCC)(H)	C(NCC)(H)3	114.6500	0.000	1	114.6500	0.000	1	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CCHH)(CH3)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CCHH)(CH3)(NCC)(H)	C(NCC)(H)3	112.9975	1.265	2	112.9975	1.600	2	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CC[6a]C[3]H)(CH3)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CC[6a]C[3]H)(CH3)(NCC)(H)	C(NCC)(H)3	113.5652	1.852	6	113.5652	3.429	6	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CC[6a]HH)(CHHP)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CC[6a]HH)(CHHP)(NCC)(H)	C(NCC)(H)3	113.3160	1.461	2	113.3160	2.134	2	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CC[6a]HO)(CH3)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CC[6a]HO)(CH3)(NCC)(H)	C(NCC)(H)3	112.8424	1.809	8	112.8424	3.274	8	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CC[6a]N[5a]H)(CH3)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CC[6a]N[5a]H)(CH3)(NCC)(H)	C(NCC)(H)3	113.9310	1.727	2	113.9310	2.982	2	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CCo2C)(CH3)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CCo2C)(CH3)(NCC)(H)	C(NCC)(H)3	112.4475	1.726	2	112.4475	2.979	2	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CCCH)(CH3)2	C(CHHO)(CH3)(NCC)(H)	C(NCC)(H)3	N(CCCH)(CH3)2	C(CHHO)(CH3)(NCC)(H)	C(NCC)(H)3	116.7810	5.760	2	116.7810	33.179	2	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CCCH)(CH3)	C(CCCH)(CCHH)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CCCH)(CH3)	C(CCCH)(CCHH)(NCC)(H)	C(NCC)(H)3	113.0135	0.091	2	113.0135	0.008	2	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(CCHH)(CHHO)(NCC)(H)	C(NCC)(H)3	N(CC[6a]HH)(CCCH)(CH3)	C(CCHH)(CHHO)(NCC)(H)	C(NCC)(H)3	114.0973	0.279	6	114.0973	0.078	6	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HH)(CHHO)(NCC)(H)	C(NCC)(H)3	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HH)(CHHO)(NCC)(H)	C(NCC)(H)3	113.6768	1.762	25	113.6768	3.104	25	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(NCC)(H)3	111.4511	2.000	7	111.4511	4.001	7	113.3910	3.802	65	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]CH)(CH3)2	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[5]CH)(CH3)2	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C(NCC)(H)3	112.8846	1.332	8	112.8846	1.775	8	112.5032	2.881	71	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	C(NCC)(H)3	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	C(NCC)(H)3	111.3514	1.746	18	111.3514	3.048	18	112.5032	2.881	71	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Fe)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Fe)(CH3)(NCC)(H)	C(NCC)(H)3	112.9287	1.557	42	112.9287	2.424	42	112.5032	2.881	71	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Ru)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Ru)(CH3)(NCC)(H)	C(NCC)(H)3	112.8470	2.100	2	112.8470	4.410	2	112.5032	2.881	71	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCC)(H)	C(NCC)(H)3	111.6250	0.000	1	111.6250	0.000	1	112.5032	2.881	71	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	C[6]-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CC[6]CH)(CH3)2	C(C[6]C[6]2Cr)(CH3)(NCC)(H)	C(NCC)(H)3	N(CC[6]CH)(CH3)2	C(C[6]C[6]2Cr)(CH3)(NCC)(H)	C(NCC)(H)3	112.0435	1.570	4	112.0435	2.464	4	112.0435	2.464	4	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-4:	P-4:P-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(CHPP)(CH3)2	C(PC[6a]2O)2(NCC)(H)	C(NCC)(H)3	N(CHPP)(CH3)2	C(PC[6a]2O)2(NCC)(H)	C(NCC)(H)3	118.5217	1.403	12	118.5217	1.969	12	118.5217	1.969	12	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]2B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	N(PC[6a]2B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	117.2715	1.397	2	117.2715	1.950	2	116.7594	1.230	5	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]BN)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	N(PC[6a]BN)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	116.4000	1.447	2	116.4000	2.093	2	116.7594	1.230	5	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:1:1:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N(PC[6a]C[5]B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	N(PC[6a]C[5]B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	C(NCP)(H)3	116.4540	0.000	1	116.4540	0.000	1	116.7594	1.230	5	113.4546	5.860	157	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]HH)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]HH)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	114.1630	0.000	1	114.1630	0.000	1	115.4907	3.900	54	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]HO)(CCCH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]HO)(CCCH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	116.4480	0.250	2	116.4480	0.063	2	115.4907	3.900	54	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HH)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HH)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	115.9565	0.674	25	115.9565	0.455	25	115.4907	3.900	54	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	117.4006	2.331	7	117.4006	5.435	7	115.4907	3.900	54	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)2	C(CC[6a]HN)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CCCH)2	C(CC[6a]HN)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.0820	0.000	1	113.0820	0.000	1	115.4907	3.900	54	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CCHN)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CCHN)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	114.6160	1.374	6	114.6160	1.889	6	115.4907	3.900	54	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.8033	2.281	6	113.8033	5.203	6	115.4907	3.900	54	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CHHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	114.3315	4.212	4	114.3315	17.744	4	115.4907	3.900	54	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CHOP)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CHOP)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.8995	1.392	2	113.8995	1.938	2	115.4907	3.900	54	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	S-3:N-3:H-1:H-1:	N(CCCH)(CHHS)2	C(CCHH)2(NCC)(H)	C(SFe2)(NCC)(H)2	N(CCCH)(CHHS)2	C(CCHH)2(NCC)(H)	C(SFe2)(NCC)(H)2	115.4950	2.621	2	115.4950	6.867	2	115.4950	6.867	2	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[3]-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[3]CH)	C(C[3]C[3]O[3]H)(CCCH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[3]CH)	C(C[3]C[3]O[3]H)(CCCH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	112.7400	0.055	2	112.7400	0.003	2	113.1440	0.919	8	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[3]-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.2787	1.095	6	113.2787	1.200	6	113.1440	0.919	8	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	114.7367	1.080	3	114.7367	1.166	3	115.5272	3.278	4	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	117.8990	0.000	1	117.8990	0.000	1	115.5272	3.278	4	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[6]CH)	C(C[6]C[6]2H)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[6]CH)	C(C[6]C[6]2H)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.6550	3.268	2	113.6550	10.681	2	113.5648	4.190	4	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-4:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC[6]CH)	C(C[6]C[6]O[6]H)(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC[6]CH)	C(C[6]C[6]O[6]H)(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(NCC)(H)2	113.4745	1.363	2	113.4745	1.857	2	113.5648	4.190	4	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HS)(CH3)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HS)(CH3)(NCS)(H)	C(C[6a]C[6a]2)(NCS)(H)2	120.6540	0.000	1	120.6540	0.000	1	120.6540	0.000	1	115.2009	4.470	73	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:3:2:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-3:N-3:O-2:H-1:	N(SC[6]OO)(CCCH)(CCHO)	C(CC[6a]HH)(CCHH)(NCS)(H)	C(CCH)(NCS)(OC)(H)	N(SC[6]OO)(CCCH)(CCHO)	C(CC[6a]HH)(CCHH)(NCS)(H)	C(CCH)(NCS)(OC)(H)	116.5130	0.000	1	116.5130	0.000	1	116.5130	0.000	1	116.5130	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:4:3:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[5]CH)(CCHH)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	N(CC[6a]CH)(CC[5]CH)(CCHH)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	115.0020	0.000	1	115.0020	0.000	1	116.0898	3.929	6	116.0898	3.929	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:4:3:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	113.3410	0.000	1	113.3410	0.000	1	116.0898	3.929	6	116.0898	3.929	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:4:3:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	117.2177	1.855	3	117.2177	3.441	3	116.0898	3.929	6	116.0898	3.929	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	3:4:3:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	116.5430	0.000	1	116.5430	0.000	1	116.0898	3.929	6	116.0898	3.929	6	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)(CH3)	C(CCCH)(CHHN)(NCC)(H)	C(CHHN)(NCC)(H)2	N(CCCH)(CCHH)(CH3)	C(CCCH)(CHHN)(NCC)(H)	C(CHHN)(NCC)(H)2	116.2320	0.000	1	116.2320	0.000	1	113.7633	2.743	12	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CCHH)(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CCCH)(CCHH)2	C(CCHH)(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	113.0470	0.000	1	113.0470	0.000	1	113.7633	2.743	12	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CCHH)(CH3)(NCC)(H)	C(CHHN)(NCC)(H)2	N(CCCH)(CCHH)2	C(CCHH)(CH3)(NCC)(H)	C(CHHN)(NCC)(H)2	112.4530	0.000	1	112.4530	0.000	1	113.7633	2.743	12	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CC[6a]HO)(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CCCH)(CCHH)2	C(CC[6a]HO)(CH3)(NCC)(H)	C(CCHH)(NCC)(H)2	111.5100	0.759	2	111.5100	0.577	2	113.7633	2.743	12	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)(CCHH)2	C(CC[6a]HO)(CH3)(NCC)(H)	C(CC[6a]HH)(NCC)(H)2	N(CCCH)(CCHH)2	C(CC[6a]HO)(CH3)(NCC)(H)	C(CC[6a]HH)(NCC)(H)2	114.4550	1.199	2	114.4550	1.438	2	113.7633	2.743	12	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CCCH)2(CCHH)	C(CCHH)(CH3)(NCC)(H)	C(CC[5]HO)(NCC)(H)2	N(CCCH)2(CCHH)	C(CCHH)(CH3)(NCC)(H)	C(CC[5]HO)(NCC)(H)2	114.2825	1.558	4	114.2825	2.428	4	113.7633	2.743	12	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]HH)(CCCH)(CCHH)	C(CCHH)(CH3)(NCC)(H)	C(CHHN)(NCC)(H)2	N(CC[6a]HH)(CCCH)(CCHH)	C(CCHH)(CH3)(NCC)(H)	C(CHHN)(NCC)(H)2	114.3670	0.000	1	114.3670	0.000	1	113.7633	2.743	12	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	N-4:N-3:H-1:H-1:	N(CCCH)(CHHN)2	C(CCHH)(CHHO)(NCC)(H)	C(NNiCH)(NCC)(H)2	N(CCCH)(CHHN)2	C(CCHH)(CHHO)(NCC)(H)	C(NNiCH)(NCC)(H)2	116.8545	0.481	4	116.8545	0.231	4	116.8545	0.231	4	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[6a]CH)(CC[5]CH)(CCHH)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C(CCHH)(NCC)(H)2	N(CC[6a]CH)(CC[5]CH)(CCHH)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C(CCHH)(NCC)(H)2	115.8270	0.000	1	115.8270	0.000	1	115.8270	0.000	1	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCCH)(CHHN)(NCS)(H)	C(CHHN)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCCH)(CHHN)(NCS)(H)	C(CHHN)(NCS)(H)2	121.8760	0.000	1	121.8760	0.000	1	120.7130	2.705	2	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(NCS)(H)	C(CC[6a]HH)(NCS)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(NCS)(H)	C(CC[6a]HH)(NCS)(H)2	119.5500	0.000	1	119.5500	0.000	1	120.7130	2.705	2	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:3:1:1:	S-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	C(CCHH)(NCS)(H)2	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	C(CCHH)(NCS)(H)2	118.8370	0.474	2	118.8370	0.224	2	118.8370	0.224	2	115.5954	7.694	21	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	B-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[5]2Fe)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[5]2Fe)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	115.3020	0.000	1	115.3020	0.000	1	115.8572	0.557	4	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	B-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BC[5]TiN)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BC[5]TiN)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	115.2470	0.000	1	115.2470	0.000	1	115.8572	0.557	4	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	B-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(BRuHH)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	N(BRuHH)(CCCH)2	C(CH3)2(NBC)(H)	C(CH3)2(NBC)(H)	116.4400	0.559	2	116.4400	0.312	2	115.8572	0.557	4	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CAlNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CAlNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	121.9098	2.891	5	121.9098	8.357	5	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCHH)	C(CCHH)(CH3)(NCC)(H)	C(CCHH)(CH3)(NCC)(H)	N(CCCH)2(CCHH)	C(CCHH)(CH3)(NCC)(H)	C(CCHH)(CH3)(NCC)(H)	115.6610	1.355	2	115.6610	1.836	2	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CCHH)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CCHH)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	115.8356	2.343	13	115.8356	5.491	13	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(CNNU)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)2(CNNU)	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	121.8940	3.180	3	121.8940	10.112	3	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)3	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)3	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.4940	0.000	1	117.4940	0.000	1	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)3	C(CHHN)(CHHO)(NCC)(H)	C(CH3)2(NCC)(H)	N(CCCH)3	C(CHHN)(CHHO)(NCC)(H)	C(CH3)2(NCC)(H)	119.1865	0.162	2	119.1865	0.026	2	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[5]HH)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[5]HH)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	114.0830	0.000	1	114.0830	0.000	1	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6]HH)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[6]HH)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	114.9830	0.000	1	114.9830	0.000	1	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)2	C(CC[6a]HN)(CCHH)(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[6a]HH)(CCCH)2	C(CC[6a]HN)(CCHH)(NCC)(H)	C(CH3)2(NCC)(H)	115.5890	0.000	1	115.5890	0.000	1	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CC[6a]HH)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CC[6a]HH)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	115.2033	0.502	3	115.2033	0.252	3	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCeNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CCeNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	120.5085	0.173	2	120.5085	0.030	2	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CEuNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CEuNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	122.4985	0.407	2	122.4985	0.165	2	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CGdNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CGdNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	125.9500	0.000	1	125.9500	0.000	1	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CMnNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CMnNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	122.7980	0.000	1	122.7980	0.000	1	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CSmNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CSmNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	122.4625	0.561	2	122.4625	0.314	2	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CSnNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CSnNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	122.5185	0.757	2	122.5185	0.574	2	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CTiNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CTiNN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.6170	0.000	1	117.6170	0.000	1	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CZrNO)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CZrNO)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	117.5332	0.773	5	117.5332	0.598	5	118.5116	12.437	48	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PCNS)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PCNS)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	121.3195	1.538	2	121.3195	2.365	2	119.8797	7.402	3	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	C-4:C-4:P-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CCCH)2(PRu3)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(CCCH)2(PRu3)	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	117.0000	0.000	1	117.0000	0.000	1	119.8797	7.402	3	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]2O)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]2O)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.7924	2.280	11	114.7924	5.199	11	115.6781	6.988	20	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]2S)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]2S)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.9000	0.000	1	114.9000	0.000	1	115.6781	6.988	20	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]NO)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]NO)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	114.0090	1.116	2	114.0090	1.245	2	115.6781	6.988	20	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PC[6a]OO)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PC[6a]OO)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	117.8640	0.000	1	117.8640	0.000	1	115.6781	6.988	20	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PCl2N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PCl2N)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	116.9355	0.582	2	116.9355	0.339	2	115.6781	6.988	20	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PFe2H)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PFe2H)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	118.0130	0.000	1	118.0130	0.000	1	115.6781	6.988	20	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:1:	4:4:3:1:	P-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PN[5a]PdN)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PN[5a]PdN)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	119.0895	5.266	2	119.0895	27.729	2	115.6781	6.988	20	117.6691	11.824	75	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:3:	3:1:1:1:	S-4:C-4:C-4:	C-4:C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N(SC[6a]OO)(CC3)(CH3)	C(CH3)2(COO)(NCS)	C(NCS)(H)3	N(SC[6a]OO)(CC3)(CH3)	C(CH3)2(COO)(NCS)	C(NCS)(H)3	116.3660	0.000	1	116.3660	0.000	1	116.3660	0.000	1	116.3660	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:3:3:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)2(CC3)	C(CC[6a]HH)(CCHH)(COO)(NCC)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)2(CC3)	C(CC[6a]HH)(CCHH)(COO)(NCC)	C(C[6a]C[6a]2)(NCC)(H)2	117.4895	1.892	4	117.4895	3.580	4	117.4895	3.580	4	117.4895	3.580	4	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:4:3:	3:1:1:1:	C-4:C-4:C-4:	C[5]-4:C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N(CC[6a]HH)(CC[5]CC)(CH3)	C(C[5]C[5]N[5]H)(CH3)2(NCC)	C(NCC)(H)3	N(CC[6a]HH)(CC[5]CC)(CH3)	C(C[5]C[5]N[5]H)(CH3)2(NCC)	C(NCC)(H)3	115.2310	0.000	1	115.2310	0.000	1	115.2310	0.000	1	115.2310	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:4:3:	3:3:1:1:	C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	C-3:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CCHH)(CH3)2(NCC)	C(COO)(NCC)(H)2	N(CCHH)2(CC3)	C(CCHH)(CH3)2(NCC)	C(COO)(NCC)(H)2	114.1420	0.000	1	114.1420	0.000	1	114.1420	0.000	1	114.4235	0.158	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:4:3:	3:3:1:1:	C-4:C-4:C-4:	C[5]-4:C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	N(CC[6a]HH)(CC[5]CC)(CH3)	C(C[5]C[5]N[5]H)(CH3)2(NCC)	C(C[6a]C[6a]2)(NCC)(H)2	N(CC[6a]HH)(CC[5]CC)(CH3)	C(C[5]C[5]N[5]H)(CH3)2(NCC)	C(C[6a]C[6a]2)(NCC)(H)2	114.7050	0.000	1	114.7050	0.000	1	114.7050	0.000	1	114.4235	0.158	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:4:3:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CCHH)(CH3)2(NCC)	C(CCHH)(NCC)(H)2	N(CCHH)2(CC3)	C(CCHH)(CH3)2(NCC)	C(CCHH)(NCC)(H)2	114.0700	0.000	1	114.0700	0.000	1	113.3478	3.106	13	113.3478	3.106	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:4:3:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CCHH)(CH3)2(NCC)	C(CCHN)(NCC)(H)2	N(CCHH)2(CC3)	C(CCHH)(CH3)2(NCC)	C(CCHN)(NCC)(H)2	113.2240	0.000	1	113.2240	0.000	1	113.3478	3.106	13	113.3478	3.106	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:4:3:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CCHH)(CH3)2(NCC)	C(CHHN)(NCC)(H)2	N(CCHH)2(CC3)	C(CCHH)(CH3)2(NCC)	C(CHHN)(NCC)(H)2	109.4310	0.000	1	109.4310	0.000	1	113.3478	3.106	13	113.3478	3.106	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:4:3:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CHHO)(CH3)2(NCC)	C(CCCO)(NCC)(H)2	N(CCHH)2(CC3)	C(CHHO)(CH3)2(NCC)	C(CCCO)(NCC)(H)2	113.5939	1.566	9	113.5939	2.454	9	113.3478	3.106	13	113.3478	3.106	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	4:4:4:3:	4:3:1:1:	C-4:C-4:C-4:	C-4:C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	N(CCHH)2(CC3)	C(CHHO)(CH3)2(NCC)	C(CHHO)(NCC)(H)2	N(CCHH)2(CC3)	C(CHHO)(CH3)2(NCC)	C(CHHO)(NCC)(H)2	114.4510	0.000	1	114.4510	0.000	1	113.3478	3.106	13	113.3478	3.106	13	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	4:4:4:	5:3:3:1:	4:3:1:1:	C-4:C-4:C-4:	C[3x3,4,3x5,14x6]-5:C[6a]-3:N-3:H-1:	C-4:N-3:H-1:H-1:	N(CC[3x3,4,3x5,14x6]C[6a]H)(CCHH)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])(NCC)(H)	C(CH3)(NCC)(H)2	N(CC[3x3,4,3x5,14x6]C[6a]H)(CCHH)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])(NCC)(H)	C(CH3)(NCC)(H)2	112.8425	2.862	2	112.8425	8.189	2	112.8425	8.189	2	112.8425	8.189	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Nb-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(NbN4)(CH3)2	C(NNbC)(H)3	C(NNbC)(H)3	N(NbN4)(CH3)2	C(NNbC)(H)3	C(NNbC)(H)3	111.1537	2.095	3	111.1537	4.390	3	111.1537	4.390	3	112.7290	4.343	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Nb[3]-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[3]C[3]N[3]NN)(CH3)2	C(NNb[3]C)(H)3	C(NNb[3]C)(H)3	N(Nb[3]C[3]N[3]NN)(CH3)2	C(NNb[3]C)(H)3	C(NNb[3]C)(H)3	110.4630	0.000	1	110.4630	0.000	1	110.4630	0.000	1	112.7290	4.343	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Nb[4]-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[4]N[4]2NN)(CH3)2	C(NNb[4]C)(H)3	C(NNb[4]C)(H)3	N(Nb[4]N[4]2NN)(CH3)2	C(NNb[4]C)(H)3	C(NNb[4]C)(H)3	112.3700	0.000	1	112.3700	0.000	1	112.3700	0.000	1	112.7290	4.343	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	P-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PDyNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PDyNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	113.6713	2.031	17	113.6713	4.126	17	113.4741	4.397	23	112.7290	4.343	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	P-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PFe2PP)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PFe2PP)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.8150	0.000	1	112.8150	0.000	1	113.4741	4.397	23	112.7290	4.343	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	P-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(PTbNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	N(PTbNNO)(CH3)2	C(NCP)(H)3	C(NCP)(H)3	112.9356	2.654	5	112.9356	7.043	5	113.4741	4.397	23	112.7290	4.343	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Si-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiLiCCN)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	N(SiLiCCN)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	112.0980	0.000	1	112.0980	0.000	1	112.1840	0.537	5	112.7290	4.343	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Si-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(SiZnN3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	N(SiZnN3)(CH3)2	C(NSiC)(H)3	C(NSiC)(H)3	112.2055	0.845	4	112.2055	0.713	4	112.1840	0.537	5	112.7290	4.343	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Si[3,3]-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Si[3,3]Si[3,3]O[3]2N)(CH3)2	C(NSi[3,3]C)(H)3	C(NSi[3,3]C)(H)3	N(Si[3,3]Si[3,3]O[3]2N)(CH3)2	C(NSi[3,3]C)(H)3	C(NSi[3,3]C)(H)3	109.6690	0.000	1	109.6690	0.000	1	109.6690	0.000	1	112.7290	4.343	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:1:1:1:	3:1:1:1:	Si[4,4]-5:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Si[4,4]N[4]2O[4]2)(CH3)2	C(NSi[4,4]C)(H)3	C(NSi[4,4]C)(H)3	N(Si[4,4]N[4]2O[4]2)(CH3)2	C(NSi[4,4]C)(H)3	C(NSi[4,4]C)(H)3	110.7280	0.016	2	110.7280	0.000	2	110.7280	0.000	2	112.7290	4.343	36	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	3:4:4:1:	3:4:4:1:	P[5]-5:C-4:C-4:	N-3:C-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N(P[5]O[5]2OO)(CCCH)2	C(NP[5]C)(CH3)2(H)	C(NP[5]C)(CH3)2(H)	N(P[5]O[5]2OO)(CCCH)2	C(NP[5]C)(CH3)2(H)	C(NP[5]C)(CH3)2(H)	113.1670	0.000	1	113.1670	0.000	1	113.1670	0.000	1	113.1670	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	4:3:1:1:	4:3:1:1:	B-5:C-4:C-4:	C-4:N-3:H-1:H-1:	C-4:N-3:H-1:H-1:	N(BFeHHN)(CCHH)2	C(CHHP)(NBC)(H)2	C(CHHP)(NBC)(H)2	N(BFeHHN)(CCHH)2	C(CHHP)(NBC)(H)2	C(CHHP)(NBC)(H)2	113.1790	0.000	1	113.1790	0.000	1	113.1790	0.000	1	113.1790	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	4:4:3:1:	4:4:3:1:	C-5:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(CBa2NN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	N(CBa2NN)(CCCH)2	C(CH3)2(NCC)(H)	C(CH3)2(NCC)(H)	123.5120	0.000	1	123.5120	0.000	1	123.5120	0.000	1	122.8120	0.980	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	5:4:4:	4:4:3:1:	4:4:3:1:	P-5:C-4:C-4:	C-4:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N(PPtRu3)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	N(PPtRu3)(CCCH)2	C(CH3)2(NCP)(H)	C(CH3)2(NCP)(H)	122.1120	0.000	1	122.1120	0.000	1	122.1120	0.000	1	122.8120	0.980	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	6:4:4:	3:1:1:1:	3:1:1:1:	B[5x3]-6:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(B[5x3]B[3,3,5]3C[3,3,5]2)(CH3)2	C(NB[5x3]C)(H)3	C(NB[5x3]C)(H)3	N(B[5x3]B[3,3,5]3C[3,3,5]2)(CH3)2	C(NB[5x3]C)(H)3	C(NB[5x3]C)(H)3	115.2250	0.000	2	115.2250	0.000	2	115.2250	0.000	2	110.7260	8.081	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	6:4:4:	3:1:1:1:	3:1:1:1:	Nb[4]-6:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[4]N[4]O[4]NNO)(CH3)2	C(NNb[4]C)(H)3	C(NNb[4]C)(H)3	N(Nb[4]N[4]O[4]NNO)(CH3)2	C(NNb[4]C)(H)3	C(NNb[4]C)(H)3	109.2747	1.513	6	109.2747	2.288	6	109.2747	2.288	6	110.7260	8.081	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	6:4:4:	3:1:1:1:	3:1:1:1:	Nb[6,6]-6:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[6,6]N[6]2O[6]2N)(CH3)2	C(NNb[6,6]C)(H)3	C(NNb[6,6]C)(H)3	N(Nb[6,6]N[6]2O[6]2N)(CH3)2	C(NNb[6,6]C)(H)3	C(NNb[6,6]C)(H)3	110.4360	0.000	1	110.4360	0.000	1	110.4360	0.000	1	110.7260	8.081	9	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	6:4:4:	3:4:1:1:	3:4:1:1:	Si[5]-6:C-4:C-4:	N-3:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	N(Si[5]C[5]2Li2N)(CCHH)2	C(NSi[5]C)(CH3)(H)2	C(NSi[5]C)(CH3)(H)2	N(Si[5]C[5]2Li2N)(CCHH)2	C(NSi[5]C)(CH3)(H)2	C(NSi[5]C)(CH3)(H)2	114.0110	0.274	2	114.0110	0.075	2	114.0110	0.075	2	114.0110	0.075	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	7:4:4:	3:1:1:1:	3:1:1:1:	Nb[3,3]-7:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[3,3]N[3]2O[3]2NN)(CH3)2	C(NNb[3,3]C)(H)3	C(NNb[3,3]C)(H)3	N(Nb[3,3]N[3]2O[3]2NN)(CH3)2	C(NNb[3,3]C)(H)3	C(NNb[3,3]C)(H)3	109.5330	0.342	2	109.5330	0.117	2	109.5330	0.117	2	109.5330	0.117	2	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	8:4:4:	3:1:1:1:	3:1:1:1:	Nb[5x3,5x5,20x6]-8:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2NN)(CH3)2	C(NNb[5x3,5x5,20x6]C)(H)3	C(NNb[5x3,5x5,20x6]C)(H)3	N(Nb[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2NN)(CH3)2	C(NNb[5x3,5x5,20x6]C)(H)3	C(NNb[5x3,5x5,20x6]C)(H)3	108.3837	3.349	3	108.3837	11.213	3	108.3837	11.213	3	108.3837	11.213	3	112.4506	7.763	10065	112.4506	7.763	10065
956	490	490	0:SP3_SP3_SP3	N	C	C	9:4:4:	3:1:1:1:	3:1:1:1:	Nb[5x3]-9:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:H-1:	N(Nb[5x3]C[3,3]2C[3]N[3]3O[3]2)(CH3)2	C(NNb[5x3]C)(H)3	C(NNb[5x3]C)(H)3	N(Nb[5x3]C[3,3]2C[3]N[3]3O[3]2)(CH3)2	C(NNb[5x3]C)(H)3	C(NNb[5x3]C)(H)3	111.9740	0.000	1	111.9740	0.000	1	111.9740	0.000	1	111.9740	0.000	1	112.4506	7.763	10065	112.4506	7.763	10065