930	490	658	0:SP2_SP3_SP3	C	C	Si[3x6]	4:4:1:	3:1:1:1:	4:4:4:3:	Si[3x6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	Si[6,6]-4:Si[6,6]-4:Si[6,6]-4:C-3:	C(Si[3x6]Si[6,6]3)(CH3)(O)	C(CSi[3x6]O)(H)3	Si[3x6](Si[6,6]Si[6,6]CC)3(CCO)	C(Si[3x6]Si[6,6]3)(CH3)(O)	C(CSi[3x6]O)(H)3	Si[3x6](Si[6,6]Si[6,6]CC)3(CCO){1|Si<4>,6|C<4>}	122.0140	0.000	1	122.0140	0.000	1	122.0140	0.000	1	122.0140	0.000	1	122.0140	0.000	1	123.9460	7.465	2
930	490	658	0:SP2_SP3_SP3	C	C	Si[6]	4:4:1:	3:4:4:4:	4:4:4:3:	Si[6]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	Si[6]-4:Si[6]-4:Si-4:C-3:	C(Si[6]Si[6]2Si)(CC3)(O)	C(CSi[6]O)(CH3)3	Si[6](Si[6]Si[6]CC)2(SiC3)(CCO)	C(Si[6]Si[6]2Si)(CC3)(O)	C(CSi[6]O)(CH3)3	Si[6](Si[6]Si[6]CC)2(SiC3)(CCO){1|Si<4>,4|C<4>}	125.8780	0.000	1	125.8780	0.000	1	125.8780	0.000	1	125.8780	0.000	1	125.8780	0.000	1	123.9460	7.465	2
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:2:4:	3:1:1:1:	3:2:3:	C[5a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN)	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN){1|Pt<4>,1|C<3>}	116.5010	0.437	2	116.5010	0.191	2	116.5010	0.191	2	116.8140	0.389	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:2:4:	3:1:1:1:	3:2:3:	C[5a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	117.4400	0.000	1	117.4400	0.000	1	117.4400	0.000	1	116.8140	0.389	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:2:4:	3:1:1:1:	3:3:3:	C[5a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	116.5896	0.221	11	116.5896	0.049	11	116.5896	0.049	11	116.5896	0.049	11	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:2:4:	3:3:1:1:	3:2:3:	C[5a]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	C(CC[5a]C)(CC[5a]N)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	C(CC[5a]C)(CC[5a]N)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	117.9950	0.000	1	117.9950	0.000	1	117.9950	0.000	1	117.9950	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:2:3:	C[5a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	114.3037	0.878	3	114.8185	1.574	4	114.8185	1.574	4	120.5688	16.817	18	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:2:3:	C[5a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	116.3630	0.000	1	114.8185	1.574	4	114.8185	1.574	4	120.5688	16.817	18	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:2:3:	C[5a]-3:N-3:C-4:	C-3:F-1:F-1:F-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(NC[6a]Pt)(CF3)	C(CC[5a]N)(F)3	C[5a](C[5a]C[5a,6a]Pt)(S[5a]C[5a,6a])(CCN)	C(C[5a]C[5a]S[5a])(NC[6a]Pt)(CF3)	C(CC[5a]N)(F)3	C[5a](C[5a]C[5a,6a]Pt)(S[5a]C[5a,6a])(CCN){2|C<3>}	120.9825	0.967	2	120.9825	0.934	2	120.9825	0.934	2	120.5688	16.817	18	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:2:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(NNiN)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(NNiN)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	117.5170	0.506	2	117.5170	0.256	2	122.9530	14.501	7	120.5688	16.817	18	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:2:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(NPtN)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]Pt)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(NPtN)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]Pt)(S[5a]C[5a])(CCN){2|H<1>}	125.1274	1.001	5	125.1274	1.002	5	122.9530	14.501	7	120.5688	16.817	18	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:2:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(NPtN)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]N[5a]Pt)(N[5a]C[5a])(CCN)	C(C[5a]N[5a]2)(NPtN)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]N[5a]Pt)(N[5a]C[5a])(CCN){1|C<3>}	123.0643	0.270	3	123.0643	0.073	3	123.0643	0.073	3	120.5688	16.817	18	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:2:3:	N[5]-3:C[5a]-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(N[5]C[5,5,6]N[5])(C[5a]C[5a]O[5a])(CH3)	C(CC[5a]N[5])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]C)	C(N[5]C[5,5,6]N[5])(C[5a]C[5a]O[5a])(CH3)	C(CC[5a]N[5])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]C){2|H<1>}	119.5680	0.000	2	119.5680	0.000	2	119.5680	0.000	2	120.5688	16.817	18	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C-3:C-4:	C-3:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	C(CC[5a]C)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	C(CC[5a]C)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|C<4>,1|H<1>,2|C<3>}	113.6940	0.000	1	113.6940	0.000	1	113.6940	0.000	1	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC){1|C<3>,1|C<4>}	115.5120	0.165	2	115.5120	0.027	2	114.0777	1.076	7	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	113.6510	0.000	1	113.6510	0.000	1	114.0777	1.076	7	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<4>,1|H<1>}	113.4673	0.463	4	113.4673	0.215	4	114.0777	1.076	7	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	C[5a,6,6]-3:N[5a]-3:C-3:	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C){1|H<1>,2|C<3>,2|C<4>}	116.6897	0.471	3	116.6897	0.222	3	116.6897	0.222	3	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CF3)	C(CC[5a]C[5])(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CF3)	C(CC[5a]C[5])(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	115.4700	0.493	3	115.4700	0.243	3	115.4700	0.243	3	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	C[5a,6a]-3:N[5a]-3:C-3:	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]C){1|H<1>,3|C<3>}	117.2880	0.000	1	117.2880	0.000	1	117.2880	0.000	1	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	115.7470	0.000	1	115.7470	0.000	1	115.7470	0.000	1	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	121.9100	0.000	1	121.9100	0.000	1	121.9100	0.000	1	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5]C){1|C<4>,1|H<1>,4|C<3>}	114.6170	1.338	2	114.6170	1.790	2	115.0138	0.646	5	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	114.8640	0.000	1	114.8640	0.000	1	115.0138	0.646	5	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[5]C){1|H<1>,2|C<3>}	115.4855	0.111	2	115.4855	0.012	2	115.0138	0.646	5	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C){1|C<4>}	114.2078	0.299	8	114.2078	0.089	8	114.2078	0.089	8	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	C(CC[5a]C[5])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	C(CC[5a]C[5])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	117.7430	0.139	2	117.7430	0.019	2	117.7430	0.019	2	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:F-1:F-1:F-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CF3)	C(CC[5a]2)(F)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CF3)	C(CC[5a]2)(F)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	117.8721	1.852	24	117.8721	3.430	24	117.8166	3.842	34	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:F-1:F-1:F-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CF3)	C(CC[5a]2)(F)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CF3)	C(CC[5a]2)(F)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	117.8312	2.554	8	117.8312	6.521	8	117.8166	3.842	34	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:F-1:F-1:F-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CF3)	C(CC[5a]2)(F)3	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CF3)	C(CC[5a]2)(F)3	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	117.0930	1.054	2	117.0930	1.110	2	117.8166	3.842	34	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CH3)	C(CC[5a]2)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CH3)	C(CC[5a]2)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C){2|C<4>}	118.5860	1.517	2	118.5860	2.303	2	118.5860	2.303	2	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CH3)	C(CC[5a]2)(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CH3)	C(CC[5a]2)(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	118.7758	0.721	16	118.7758	0.520	16	118.7436	0.484	18	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CH3)	C(CC[5a]2)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CH3)	C(CC[5a]2)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	118.4860	0.526	2	118.4860	0.277	2	118.7436	0.484	18	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(NRhO)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Rh)(CCN)	C(C[5a]C[5a,6a]C[5a])(NRhO)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Rh)(CCN){1|C<4>,1|H<1>,2|C<3>}	123.1850	0.000	1	123.1850	0.000	1	123.1850	0.000	1	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(NCuH)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C(C[5a]C[5a]2)(NCuH)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	120.1540	0.000	1	120.1540	0.000	1	120.2623	0.369	6	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(NMoN)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C(C[5a]C[5a]2)(NMoN)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	120.5563	0.341	4	120.5563	0.117	4	120.2623	0.369	6	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(NZnC)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C(C[5a]C[5a]2)(NZnC)(CH3)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	119.1950	0.000	1	119.1950	0.000	1	120.2623	0.369	6	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Co)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CCN)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CCN){2|H<1>}	120.7660	0.000	1	120.7660	0.000	1	120.4669	0.807	8	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CCN)	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CCN){2|H<1>}	118.6330	0.000	1	118.6330	0.000	1	120.4669	0.807	8	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCN)	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCN){2|H<1>}	120.4523	0.457	3	120.4523	0.209	3	120.4669	0.807	8	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Pt)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]C)(CCN)	C(C[5a]C[5a]N[5a])(NC[6a]Pt)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]C)(CCN){1|C<3>}	120.6235	0.356	2	120.6235	0.127	2	120.4669	0.807	8	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:1:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NCuC)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCN)	C(C[5a]C[5a]N[5a])(NCuC)(CH3)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCN){2|H<1>}	121.7320	0.000	1	121.7320	0.000	1	120.4669	0.807	8	117.5910	5.878	101	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:2:1:1:	2:2:3:	C[5a]-3:C-3:C-4:	C-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-3:	C(C[5a]N[5a]O[5a])(CC[5a]H)(CHHO)	C(CC[5a]C)(OH)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCC)	C(C[5a]N[5a]O[5a])(CC[5a]H)(CHHO)	C(CC[5a]C)(OH)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCC){1|C<4>,1|H<1>}	115.0550	0.000	1	115.0550	0.000	1	115.0550	0.000	1	115.0550	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:3:1:1:	3:2:3:	C[5a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CC[5a]N)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CC[5a]N)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){2|H<1>}	117.6290	0.000	1	117.6290	0.000	1	117.6290	0.000	1	117.6290	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:3:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	116.4970	0.000	1	116.4970	0.000	1	116.5840	0.015	2	115.9862	5.620	12	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:3:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(COO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(COO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	116.6710	0.000	1	116.6710	0.000	1	116.5840	0.015	2	115.9862	5.620	12	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:3:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)2(CCHH)	C(CC[5a]2)(COO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]C)	C(C[5a]C[5a]2)2(CCHH)	C(CC[5a]2)(COO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]C){1|C<3>}	111.6370	0.742	2	111.6370	0.551	2	111.6370	0.551	2	115.9862	5.620	12	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:3:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CC[5a]HH)	C(C[5a]C[5a]N[5a])(CC[5a]2)(H)2	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CC[5a]HH)	C(C[5a]C[5a]N[5a])(CC[5a]2)(H)2	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	116.9241	1.496	8	116.9241	2.238	8	116.9241	2.238	8	115.9862	5.620	12	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	C(CC[5a]C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC)	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	C(CC[5a]C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC){1|H<1>}	114.0310	0.260	2	114.0310	0.068	2	114.5740	0.918	3	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	C(CC[5a]C)(CHHN)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC)	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	C(CC[5a]C)(CHHN)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC){1|H<1>}	115.6600	0.000	1	115.6600	0.000	1	114.5740	0.918	3	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC){2|H<1>}	118.5370	0.000	1	118.5370	0.000	1	118.5370	0.000	1	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CH3)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CH3)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	115.5750	0.000	1	115.5750	0.000	1	115.5750	0.000	1	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CCFF)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CCFF)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	115.9150	0.079	2	115.9150	0.006	2	115.6787	0.171	3	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CF3)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CF3)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	115.2060	0.000	1	115.2060	0.000	1	115.6787	0.171	3	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	C(CC[5a]C[5])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[5]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	C(CC[5a]C[5])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[5]C){1|C<4>}	115.3265	3.432	2	115.3265	11.776	2	115.3265	11.776	2	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	117.9423	0.425	4	117.9423	0.181	4	117.5520	0.338	7	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	117.1035	0.176	2	117.0317	0.031	3	117.5520	0.338	7	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){2|C<3>}	116.8880	0.000	1	117.0317	0.031	3	117.5520	0.338	7	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCCH)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCCH)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	119.7331	1.072	14	119.7331	1.149	14	118.9944	1.105	55	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	119.1578	0.844	6	119.1578	0.713	6	118.9944	1.105	55	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	118.5375	1.056	14	118.5375	1.114	14	118.9944	1.105	55	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	118.0790	0.554	8	118.0790	0.307	8	118.9944	1.105	55	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	119.2113	1.035	6	119.2113	1.070	6	118.9944	1.105	55	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CCHH)	C(CC[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	119.1511	0.469	7	119.1511	0.220	7	118.9944	1.105	55	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(NC[6a]Cu)(CCHH)	C(CC[5a]N)(CH3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C(C[5a]C[5a]2)(NC[6a]Cu)(CCHH)	C(CC[5a]N)(CH3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<4>}	118.1060	0.000	1	118.1060	0.000	1	118.4610	0.462	3	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	C(CC[5a]N)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	C(CC[5a]N)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	119.2450	0.000	1	119.2450	0.000	1	118.4610	0.462	3	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	C(CC[5a]N)(CH3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	C(CC[5a]N)(CH3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	118.0320	0.000	1	118.0320	0.000	1	118.4610	0.462	3	118.3795	2.622	75	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:3:1:	3:2:3:	C[5a]-3:C-3:C-4:	C-3:C-4:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C(CC[5a]C)(CHOO)(COO)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C(CC[5a]C)(CHOO)(COO)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	114.5250	0.000	1	114.5250	0.000	1	114.5250	0.000	1	114.5250	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:4:1:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	C(CC[5a]C[5])(CH3)2(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	C(CC[5a]C[5])(CH3)2(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C){1|C<4>}	118.4657	0.102	3	118.4657	0.010	3	118.4657	0.010	3	118.9853	2.373	15	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:4:1:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:C-4:C-4:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CCCH)	C(CC[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CCCH)	C(CC[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	119.1152	1.711	12	119.1152	2.927	12	119.1152	2.927	12	118.9853	2.373	15	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:4:4:	3:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:C-4:C-4:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC3)	C(CC[5a]C[5])(CH3)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC3)	C(CC[5a]C[5])(CH3)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	119.1270	0.000	1	119.1270	0.000	1	119.1270	0.000	1	120.0756	0.354	5	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:3:4:	3:4:4:4:	3:3:3:	C[5a]-3:C[5a]-3:C-4:	C-3:C-4:C-4:C-4:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(CC3)	C(CC[5a]2)(CH3)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])2(CC3)	C(CC[5a]2)(CH3)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	120.3127	0.312	4	120.3127	0.097	4	120.3127	0.097	4	120.0756	0.354	5	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	2:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-3:	C(C[5a]N[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO)	C(C[5a]N[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO){1|C<3>,1|O<1>}	117.8160	0.198	3	117.8160	0.039	3	117.8160	0.039	3	117.8160	0.039	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<3>}	115.2170	0.409	2	115.2170	0.167	2	115.2170	0.167	2	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a,5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CCO)	C(C[5a]C[5a,5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CCO){1|N<3>,3|C<3>}	118.4990	0.448	2	118.4990	0.201	2	118.4990	0.201	2	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(C[5a]C[5a,6a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C(C[5a]C[5a,6a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|C<4>,1|H<1>,2|C<3>}	117.7070	0.000	1	117.7070	0.000	1	117.7070	0.000	1	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){1|C<3>,1|C<4>}	117.1940	0.000	1	117.9490	0.438	3	117.5791	0.429	12	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){2|C<3>}	118.3265	0.144	2	117.9490	0.438	3	117.5791	0.429	12	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){1|B<4>,2|C<3>}	116.5950	0.000	1	117.1027	0.701	3	117.5791	0.429	12	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){3|C<3>}	117.3565	1.008	2	117.1027	0.701	3	117.5791	0.429	12	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<3>}	117.5282	0.501	5	117.6323	0.266	6	117.5791	0.429	12	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<4>}	118.1530	0.000	1	117.6323	0.266	6	117.5791	0.429	12	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	116.2695	0.221	2	116.2695	0.049	2	118.0769	1.057	15	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO){2|C<3>}	119.0595	0.237	6	119.0595	0.056	6	118.0769	1.057	15	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(CCO){1|C<3>,1|N<3>,2|H<1>}	117.1815	0.292	2	117.1815	0.085	2	118.0769	1.057	15	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO){1|C<3>,1|O<2>}	117.7370	0.000	1	117.9683	0.183	3	118.0769	1.057	15	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO){1|H<1>,1|O<2>}	118.0840	0.535	2	117.9683	0.183	3	118.0769	1.057	15	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCO){1|H<1>,3|C<3>}	118.1400	0.000	1	118.1400	0.000	1	118.0769	1.057	15	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|H<1>,1|N<3>}	117.8490	0.000	1	117.8490	0.000	1	118.0769	1.057	15	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO){2|C<3>}	118.9940	0.000	1	118.9940	0.000	1	118.7424	1.455	19	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<2>}	120.1170	0.000	1	119.2480	1.510	2	118.7424	1.455	19	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<3>}	118.3790	0.000	1	119.2480	1.510	2	118.7424	1.455	19	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|B<3>,1|H<1>}	118.1250	0.000	1	118.2948	0.322	9	118.7424	1.455	19	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	118.4985	0.747	4	118.2948	0.322	9	118.7424	1.455	19	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	118.3100	0.341	3	118.2948	0.322	9	118.7424	1.455	19	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|N<3>}	117.6040	0.000	1	118.2948	0.322	9	118.7424	1.455	19	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO){1|C<2>,1|S<2>}	117.8220	0.000	1	117.8220	0.000	1	118.7424	1.455	19	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO){2|H<1>}	118.8840	0.000	1	118.8840	0.000	1	118.7424	1.455	19	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO){1|N<3>}	119.4512	2.021	5	119.4512	4.086	5	118.7424	1.455	19	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCO)	C(C[5a]N[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCO){2|C<3>}	116.0955	0.115	2	116.0955	0.013	2	116.5247	0.559	3	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO)	C(C[5a]N[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO){2|C<3>}	117.3830	0.000	1	117.3830	0.000	1	116.5247	0.559	3	118.0170	1.556	54	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6]C[5a])(CH3)(H)	C(CC[5a]H)(H)3	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)	C(CC[5a]H)(H)3	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCH){1|B<4>,1|C<3>,1|N<2>}	112.6110	0.000	1	112.6110	0.000	1	112.6110	0.000	1	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	117.9030	0.000	1	117.9030	0.000	1	117.9030	0.000	1	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	113.7970	0.000	1	113.7970	0.000	1	113.7970	0.000	1	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	119.1040	0.000	1	118.8670	0.112	2	118.8670	0.112	2	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	118.6300	0.000	1	118.8670	0.112	2	118.8670	0.112	2	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){1|H<1>,1|N<3>}	117.9040	0.000	1	117.9155	0.000	2	118.5200	0.495	4	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	117.9270	0.000	1	117.9155	0.000	2	118.5200	0.495	4	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|Cl<1>,1|H<1>}	119.0160	0.000	1	119.1245	0.024	2	118.5200	0.495	4	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|Br<1>}	119.2330	0.000	1	119.1245	0.024	2	118.5200	0.495	4	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	C(CC[5a]O)(Cl)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	C(CC[5a]O)(Cl)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	116.3260	0.000	1	116.3260	0.000	1	116.3260	0.000	1	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCl2H)(O)	C(CC[5a]O)(Cl)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CCl2H)(O)	C(CC[5a]O)(Cl)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	114.6010	0.000	1	114.6010	0.000	1	114.6010	0.000	1	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CF3)(O)	C(CC[5a]O)(F)3	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO)	C(C[5a]C[5a]N[5a])(CF3)(O)	C(CC[5a]O)(F)3	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO){1|C<3>,1|C<4>}	116.1120	0.000	1	116.1120	0.000	1	116.1120	0.000	1	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	N[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C(CC[5a]O)(F)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C(CC[5a]O)(F)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	116.4630	0.000	1	116.2487	0.845	3	116.2487	0.845	3	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	N[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C(CC[5a]O)(F)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C(CC[5a]O)(F)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<3>,1|N<2>,2|H<1>}	116.1415	1.273	2	116.2487	0.845	3	116.2487	0.845	3	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	118.9730	0.000	1	118.9730	0.000	1	118.6833	0.725	3	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCO){1|O<1>,3|C<3>}	119.3520	0.000	1	119.3520	0.000	1	118.6833	0.725	3	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CCO)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CCO){1|C<4>,5|C<3>}	117.7250	0.000	1	117.7250	0.000	1	118.6833	0.725	3	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|N<2>,2|C<3>}	120.5840	0.059	2	120.5840	0.004	2	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	120.7730	0.493	3	120.7730	0.243	3	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCO){1|O<2>,4|C<3>}	122.0930	0.000	1	122.0930	0.000	1	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|C<2>,1|C<4>,2|C<3>}	121.2310	0.000	1	121.2542	2.006	5	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	120.6260	0.000	1	121.2542	2.006	5	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	122.4350	1.385	2	121.2542	2.006	5	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	119.5440	0.000	1	121.2542	2.006	5	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,3|C<3>}	118.6850	0.000	1	118.7755	0.973	4	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,3|C<3>}	119.7730	0.000	1	118.7755	0.973	4	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|C<4>}	117.4550	0.000	1	118.7755	0.973	4	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	119.1890	0.000	1	118.7755	0.973	4	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCO){2|C<3>,2|H<1>}	120.0550	0.000	1	120.0550	0.000	1	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO){1|H<1>,2|C<3>}	122.3030	0.000	1	120.9685	3.562	2	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO){3|C<3>}	119.6340	0.000	1	120.9685	3.562	2	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	118.0100	0.000	1	118.0100	0.000	1	120.3661	2.167	19	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CCO){4|C<3>}	119.1875	0.999	2	119.1875	0.998	2	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CCO){1|C<3>,1|C<4>}	117.0370	0.000	1	117.0370	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(CCO){2|C<3>,2|C<4>}	120.2890	0.000	1	120.2890	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CCO){2|C<3>}	120.2890	0.000	1	120.2890	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(CCO){2|C<3>}	117.6440	0.000	1	117.6440	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CCO){4|C<3>}	119.4100	0.000	1	119.4100	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(CCO){4|C<3>}	118.1970	0.000	1	118.1970	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CCO){4|C<3>}	120.0790	0.000	1	120.0790	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	119.7420	1.485	5	119.8942	1.523	8	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|Pd<4>,1|C<3>}	119.6695	0.397	2	119.8942	1.523	8	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){2|C<3>}	121.1050	0.000	1	119.8942	1.523	8	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCO){2|H<1>}	118.4630	0.000	1	118.4630	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCO){1|C<4>}	121.2940	0.000	1	121.2940	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO){1|C<4>}	119.4765	1.479	8	119.4765	2.188	8	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO){1|C<3>}	121.6433	1.587	3	121.6433	2.518	3	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CCO){1|C<3>}	122.8620	0.000	1	122.8620	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	120.5460	0.000	1	120.5460	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCO){1|H<1>,1|N<3>,4|C<3>}	119.4670	0.000	1	119.4670	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	119.0903	0.493	3	119.9567	0.701	28	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|N<3>,2|C<3>}	120.2840	0.000	1	119.9567	0.701	28	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|O<2>,2|C<3>}	120.5804	0.708	12	119.9567	0.701	28	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	119.5758	0.613	10	119.9567	0.701	28	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|C<4>}	119.2555	0.260	2	119.9567	0.701	28	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CCO){3|C<3>}	119.3980	0.000	1	119.3980	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	116.8265	0.279	2	117.0943	0.290	6	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	117.8960	0.000	1	117.0943	0.290	6	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|Cu<4>,1|C<3>}	116.6930	0.000	1	117.0943	0.290	6	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){2|C<3>}	117.1620	0.646	2	117.0943	0.290	6	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	117.5220	0.000	1	117.8825	0.260	2	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|Cl<1>,1|C<4>}	118.2430	0.000	1	117.8825	0.260	2	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<3>}	117.1838	0.552	8	117.6089	1.827	15	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	118.0949	1.841	7	117.6089	1.827	15	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO){1|C<3>}	118.3465	0.634	2	118.3465	0.402	2	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>}	118.4780	0.000	1	118.4780	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	120.2270	0.000	1	120.2270	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	117.9670	0.000	1	117.9670	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO){1|H<1>,3|C<3>}	120.9590	0.000	1	120.9590	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCO){3|C<3>}	118.6770	0.000	1	118.6770	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CCO){2|C<3>}	119.4820	0.000	1	119.4820	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	119.3230	0.000	1	122.2922	5.926	4	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	123.2820	1.735	3	122.2922	5.926	4	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)2(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)2(CCO){1|C<3>}	121.7830	1.004	2	121.7830	1.008	2	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	118.8320	0.000	1	118.8320	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>}	120.8740	0.000	1	120.8740	0.000	1	119.4002	2.939	101	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	118.4560	0.147	2	118.4560	0.022	2	118.8930	0.969	12	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){2|C<4>}	119.1650	0.000	1	119.1650	0.000	1	118.8930	0.969	12	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO){2|C<3>}	120.0580	0.000	1	120.0580	0.000	1	118.8930	0.969	12	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCO){1|C<3>}	120.3420	0.000	1	120.3420	0.000	1	118.8930	0.969	12	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){1|C<4>,3|C<3>}	120.6690	0.000	1	120.6690	0.000	1	118.8930	0.969	12	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO){2|C<3>,2|H<1>}	118.7520	0.000	1	118.7520	0.000	1	118.8930	0.969	12	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	118.6155	0.152	2	118.6155	0.023	2	118.8930	0.969	12	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	117.9810	0.321	2	117.9810	0.103	2	118.8930	0.969	12	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO){2|H<1>}	117.6250	0.000	1	117.6250	0.000	1	118.8930	0.969	12	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	117.9340	0.000	1	117.9340	0.000	1	117.9340	0.000	1	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(CCO){1|Cu<2>,3|C<3>}	115.4500	0.000	1	115.4500	0.000	1	116.6178	2.309	8	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CCO){1|C<3>,1|C<4>}	118.7625	1.662	2	118.7625	2.764	2	116.6178	2.309	8	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	115.9934	0.470	5	115.9934	0.221	5	116.6178	2.309	8	119.0687	3.734	159	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:2:1:1:	3:2:3:	C[5a]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C(C[5a]C[5a,6a]O[5a])(CHHO)(H)	C(CC[5a]H)(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C(C[5a]C[5a,6a]O[5a])(CHHO)(H)	C(CC[5a]H)(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,1|N<2>,2|C<3>}	125.5700	0.000	1	125.5700	0.000	1	125.5700	0.000	1	117.2874	14.426	7	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:2:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CHHO)(O)	C(CC[5a]O)(OH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCO)	C(C[5a]C[5a]N[5a])(CHHO)(O)	C(CC[5a]O)(OH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCO){1|C<3>}	118.0940	0.000	1	118.0940	0.000	1	118.0940	0.000	1	117.2874	14.426	7	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:2:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CHHO)(O)	C(CC[5a]O)(OC)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]O[5a])(CHHO)(O)	C(CC[5a]O)(OC)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	115.3017	0.270	4	115.3017	0.073	4	115.3017	0.073	4	117.2874	14.426	7	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:2:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CHHS)(O)	C(CC[5a]O)(SC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CHHS)(O)	C(CC[5a]O)(SC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	116.1410	0.000	1	116.1410	0.000	1	116.1410	0.000	1	117.2874	14.426	7	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:2:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	117.4055	0.293	2	117.4055	0.086	2	117.4055	0.086	2	115.0348	3.422	6	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:2:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(CC[5a]O)(SC[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(CC[5a]O)(SC[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	114.0300	0.000	1	114.0300	0.000	1	113.8495	0.054	4	115.0348	3.422	6	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:2:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(CC[5a]O)(SC[6a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(CC[5a]O)(SC[6a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	113.7893	0.244	3	113.7893	0.060	3	113.8495	0.054	4	115.0348	3.422	6	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	2:2:3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-3:	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO){2|C<3>}	118.2600	0.000	1	118.2600	0.000	1	118.2600	0.000	1	118.2600	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CHHN)(H)	C(CC[5a]H)(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CHHN)(H)	C(CC[5a]H)(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	111.8070	0.000	1	111.8070	0.000	1	111.8070	0.000	1	115.9641	8.605	8	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:H-1:	C-3:S-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CHHS)(H)	C(CC[5a]H)(SNiC)(H)2	C[5a](N[5a]C[5a,6a]Ni)(N[5a]C[5a,6a])(CCH)	C(C[5a]N[5a]2)(CHHS)(H)	C(CC[5a]H)(SNiC)(H)2	C[5a](N[5a]C[5a,6a]Ni)(N[5a]C[5a,6a])(CCH){2|C<3>}	114.3430	0.000	1	114.3430	0.000	1	114.3430	0.000	1	115.9641	8.605	8	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:H-1:	N[6]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	C(N[6]C[6]2)(CC[5a]H)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	C(N[6]C[6]2)(CC[5a]H)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<4>}	114.0380	0.000	1	114.0380	0.000	1	114.0380	0.000	1	115.9641	8.605	8	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CHHN)(O)	C(CC[5a]O)(NCH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]S[5a])(CHHN)(O)	C(CC[5a]O)(NCH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	117.4490	0.000	1	117.4490	0.000	1	117.4490	0.000	1	115.9641	8.605	8	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	119.9965	0.370	2	119.9965	0.137	2	119.9965	0.137	2	115.9641	8.605	8	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(O)	C(N[5a]C[5a]N[5a])(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(O)	C(N[5a]C[5a]N[5a])(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	115.0415	0.233	2	115.0415	0.054	2	115.0415	0.054	2	115.9641	8.605	8	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-3:Cl-1:Cl-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(CC[5a]O)(CC[6a]O)(Cl)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(CC[5a]O)(CC[6a]O)(Cl)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	115.4850	0.000	1	115.4850	0.000	1	115.4850	0.000	1	118.0307	4.119	11	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(COO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(COO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>}	119.5620	0.000	1	119.5620	0.000	1	119.5620	0.000	1	118.0307	4.119	11	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)2(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)2(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	118.6118	0.872	4	118.6118	0.760	4	118.6118	0.760	4	118.0307	4.119	11	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CHHN)(O)	C(CC[5a]O)(NHS)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C(C[5a]C[5a]2)(CHHN)(O)	C(CC[5a]O)(NHS)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	118.9910	0.000	1	118.9910	0.000	1	118.9910	0.000	1	118.0307	4.119	11	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|H<1>,1|S<4>,4|C<3>}	120.0215	0.381	2	120.0215	0.145	2	120.0215	0.145	2	118.0307	4.119	11	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	C(N[5]C[5]2)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	C(N[5]C[5]2)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	114.9050	0.450	2	114.9050	0.202	2	114.9050	0.202	2	118.0307	4.119	11	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:2:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[5a]O)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[5a]O)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	118.3750	0.000	1	118.3750	0.000	1	118.3750	0.000	1	118.3750	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:4:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	114.1050	0.000	1	114.1050	0.000	1	114.4820	0.677	3	114.4820	0.677	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:4:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	115.4260	0.000	1	115.4260	0.000	1	114.4820	0.677	3	114.4820	0.677	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:4:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	113.9150	0.000	1	113.9150	0.000	1	114.4820	0.677	3	114.4820	0.677	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:4:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)2(CCHH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)2(CCHH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	116.9230	0.143	2	116.9230	0.020	2	116.9230	0.020	2	117.1070	0.112	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:4:1:	3:3:3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	117.4750	0.000	1	117.4750	0.000	1	117.4750	0.000	1	117.1070	0.112	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:4:2:	3:2:3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:O-2:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	116.8520	0.000	1	116.8520	0.000	1	116.8520	0.000	1	116.8520	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:3:4:4:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-3:C-4:C-4:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)2(CCHH)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)2(CCHH)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	119.5130	0.455	2	119.5130	0.207	2	119.5130	0.207	2	119.5130	0.207	2	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:F-1:F-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCFF)(O)	C(CC[5a]O)(CCHN)(F)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCFF)(O)	C(CC[5a]O)(CCHN)(F)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	119.2640	0.000	1	119.2640	0.000	1	119.2640	0.000	1	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-3:	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO)	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO){1|C<3>,1|C<4>,3|H<1>}	117.9895	0.146	4	117.8167	0.084	6	117.8167	0.084	6	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-3:	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO)	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO){2|C<4>,3|H<1>}	117.4710	0.000	2	117.8167	0.084	6	117.8167	0.084	6	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	118.5030	0.000	1	118.5030	0.000	1	118.5030	0.000	1	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	116.5180	0.000	1	116.5180	0.000	1	116.5840	0.009	2	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	116.6500	0.000	1	116.6500	0.000	1	116.5840	0.009	2	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|C<3>}	121.4380	0.000	1	121.4380	0.000	1	117.6431	2.352	17	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|C<3>}	119.3600	0.000	1	119.3600	0.000	1	117.6431	2.352	17	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	118.4930	0.000	1	118.4930	0.000	1	117.6431	2.352	17	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	117.6200	0.828	4	117.6200	0.685	4	117.6431	2.352	17	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	116.6503	2.475	3	117.0099	2.260	7	117.6431	2.352	17	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	116.9670	0.000	1	117.0099	2.260	7	117.6431	2.352	17	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	117.3837	0.503	3	117.0099	2.260	7	117.6431	2.352	17	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO){1|S<2>}	117.0590	0.081	2	117.0590	0.006	2	117.6431	2.352	17	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	116.9750	0.000	1	116.9750	0.000	1	117.6431	2.352	17	117.6951	1.684	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[5a]O)(CH3)(Br)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[5a]O)(CH3)(Br)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	115.5260	0.000	1	115.5260	0.000	1	115.5260	0.000	1	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:Cl-1:Cl-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[5a]O)(CCCO)(Cl)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[5a]O)(CCCO)(Cl)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	121.5950	0.000	1	121.5950	0.000	1	121.5950	0.000	1	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	121.2710	0.000	1	121.2710	0.000	1	120.1250	4.263	10	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]O)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]O)(CCO){3|C<3>}	118.5225	0.552	2	118.5225	0.305	2	120.1250	4.263	10	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|C<4>}	119.0170	0.453	2	119.0170	0.205	2	120.1250	4.263	10	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	119.2940	0.000	1	119.2940	0.000	1	120.1250	4.263	10	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	121.4015	2.692	4	121.4015	7.249	4	120.1250	4.263	10	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>}	120.9970	0.000	1	120.9970	0.000	1	119.5215	4.142	8	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO){1|C<4>}	116.7315	0.409	2	116.7315	0.168	2	119.5215	4.142	8	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){2|H<1>}	122.2200	0.000	1	122.2200	0.000	1	119.5215	4.142	8	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	120.7630	0.000	1	120.7630	0.000	1	119.5215	4.142	8	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	120.1860	0.126	2	120.1860	0.016	2	119.5215	4.142	8	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHO)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHO)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO){2|C<3>}	118.3570	0.000	1	118.3570	0.000	1	119.5215	4.142	8	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|S<2>,1|S<4>}	122.4860	0.000	1	122.4860	0.000	1	120.3365	4.165	13	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCO)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	117.9355	0.275	2	117.9355	0.076	2	120.3365	4.165	13	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	121.2255	2.271	4	121.2255	5.159	4	120.3365	4.165	13	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCO)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCO){1|N<2>,5|C<3>}	117.3320	0.000	1	117.3320	0.000	1	120.3365	4.165	13	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){2|C<3>,2|C<4>}	121.1265	0.907	4	121.1265	0.822	4	120.3365	4.165	13	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	119.2770	0.000	1	119.2770	0.000	1	120.3365	4.165	13	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>,1|N<2>}	118.1910	0.000	1	118.1910	0.000	1	118.1910	0.000	1	119.9149	4.436	34	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:2:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CCHO)(O)	C(CC[5a]O)(CCHN)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CCHO)(O)	C(CC[5a]O)(CCHN)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	118.3120	0.000	1	118.3120	0.000	1	118.3120	0.000	1	118.3120	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:3:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCCH)(O)	C(CC[5a]O)(CCCH)(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCCH)(O)	C(CC[5a]O)(CCCH)(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	119.3170	0.000	1	119.3170	0.000	1	119.3170	0.000	1	118.5470	1.186	2	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:3:1:	3:2:3:	C[5a]-3:C-4:O-1:	N[5a]-3:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CN[5a]CH)(O)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CN[5a]CH)(O)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	117.7770	0.000	1	117.7770	0.000	1	117.7770	0.000	1	118.5470	1.186	2	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:1:	2:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	N[5a]-2:S[5a]-2:C-3:	C(C[5a]N[5a]S[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO)	C(C[5a]N[5a]S[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO){2|C<3>}	117.1625	0.076	2	117.1625	0.006	2	117.1625	0.006	2	117.1625	0.006	2	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CCO){2|C<3>}	117.6250	0.000	1	117.6250	0.000	1	117.6250	0.000	1	117.6250	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:1:	3:3:3:	C[5a]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCCH)(H)	C(CC[5a]H)(CH3)2(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH)	C(C[5a]C[5a]N[5a])(CCCH)(H)	C(CC[5a]H)(CH3)2(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH){1|Se<1>,1|C<4>}	126.9400	0.000	1	126.9400	0.000	1	126.9400	0.000	1	121.3560	16.432	4	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	118.6430	1.836	2	118.6430	3.370	2	118.6430	3.370	2	121.3560	16.432	4	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	121.1980	0.000	1	121.1980	0.000	1	121.1980	0.000	1	121.3560	16.432	4	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:4:	3:2:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CCO){1|C<3>}	122.4500	0.000	1	122.4500	0.000	1	122.4500	0.000	1	122.4500	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:4:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO){2|C<4>}	122.1470	0.000	1	122.1470	0.000	1	122.1470	0.000	1	121.4256	0.841	10	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:4:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCO)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	120.3050	0.000	1	120.3050	0.000	1	121.5143	1.232	6	121.4256	0.841	10	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:4:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<3>,1|N<2>,2|C<4>}	123.4760	0.000	1	121.7562	1.101	5	121.5143	1.232	6	121.4256	0.841	10	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:4:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	121.6370	0.000	1	121.7562	1.101	5	121.5143	1.232	6	121.4256	0.841	10	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:4:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,3|C<3>}	121.7380	0.000	1	121.7562	1.101	5	121.5143	1.232	6	121.4256	0.841	10	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:4:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|Se<2>,1|C<4>,2|C<3>}	120.9650	0.426	2	121.7562	1.101	5	121.5143	1.232	6	121.4256	0.841	10	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:4:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CCO)	C(C[5a]C[5a]2)(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>,1|C<4>}	120.7795	0.023	2	120.7795	0.001	2	120.7795	0.001	2	121.4256	0.841	10	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	3:4:4:4:	3:3:3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO){1|C<4>}	121.4640	0.000	1	121.4640	0.000	1	121.4640	0.000	1	121.4256	0.841	10	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	2:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-3:	C(C[5a]N[5a]S[5a])(CCHH)(O)	C(CC[6a]CC)(CC[5a]O)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	C(C[5a]N[5a]S[5a])(CCHH)(O)	C(CC[6a]CC)(CC[5a]O)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){2|H<1>}	115.9335	0.783	2	115.9335	0.613	2	115.9133	0.308	3	115.9133	0.308	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	2:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-3:	C(C[5a]N[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	C(C[5a]N[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){2|H<1>}	115.8730	0.000	1	115.8730	0.000	1	115.9133	0.308	3	115.9133	0.308	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	120.9590	0.000	1	120.9590	0.000	1	120.9590	0.000	1	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:Cl-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CClCH)(O)	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CClCH)(O)	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	116.8850	0.000	1	116.8850	0.000	1	116.8850	0.000	1	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[6]HO)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[6]HO)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	115.5990	0.000	1	115.5990	0.000	1	116.5955	1.986	2	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[6a]HO)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[6a]HO)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	117.5920	0.000	1	117.5920	0.000	1	116.5955	1.986	2	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	117.2230	0.000	1	117.2230	0.000	1	117.6362	1.022	12	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]HS)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]HS)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	116.3260	0.000	1	116.3260	0.000	1	117.6362	1.022	12	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	118.0320	1.151	4	118.0320	1.324	4	117.6362	1.022	12	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	117.3194	0.566	5	117.3194	0.320	5	117.6362	1.022	12	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CN[6]HH)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CN[6]HH)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	119.3600	0.000	1	119.3600	0.000	1	117.6362	1.022	12	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	114.4990	0.000	1	114.4990	0.000	1	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	115.1450	0.000	1	115.1450	0.000	1	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	115.9750	0.645	2	115.9750	0.416	2	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	115.4415	0.982	2	115.4415	0.965	2	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[6a]H)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[6a]H)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	117.4890	0.000	1	117.4890	0.000	1	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]HN)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]HN)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	116.6280	1.096	2	116.6280	1.201	2	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	115.1660	0.000	1	115.1660	0.000	1	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CC)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CC)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	114.5270	0.000	1	114.5270	0.000	1	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	114.9610	0.000	1	114.9610	0.000	1	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	115.9215	1.286	4	115.9215	1.654	4	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	114.4490	0.000	1	114.4490	0.000	1	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[5a]O)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	115.6580	0.000	1	115.6580	0.000	1	115.6483	1.084	18	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5,5]C[5]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5,5]C[5]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	117.2100	0.000	1	117.2100	0.000	1	117.5542	2.642	5	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]O)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]O)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	116.4580	0.000	1	116.4580	0.000	1	117.5542	2.642	5	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5]2C)(CC[5a]O)(H)2	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5]2C)(CC[5a]O)(H)2	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|C<3>}	120.3920	0.000	1	120.3920	0.000	1	117.5542	2.642	5	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[6a]C[5]N[5])(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[6a]C[5]N[5])(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	116.5260	0.000	1	116.5260	0.000	1	117.5542	2.642	5	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]N[5]O[5]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]N[5]O[5]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	117.1850	0.000	1	117.1850	0.000	1	117.5542	2.642	5	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	S-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C(C[5a]C[5a]O[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	116.7560	0.000	1	116.7560	0.000	1	116.7560	0.000	1	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	S-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	118.5030	1.061	4	118.5030	1.127	4	118.5030	1.127	4	116.8836	2.544	44	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	115.1130	0.264	2	115.1130	0.070	2	115.1917	0.054	3	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	115.3490	0.000	1	115.3490	0.000	1	115.1917	0.054	3	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:Cl-1:Cl-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	119.6940	0.000	1	119.5605	0.036	2	119.5605	0.036	2	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:Cl-1:Cl-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	119.4270	0.000	1	119.5605	0.036	2	119.5605	0.036	2	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:Cl-1:Cl-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	120.0317	0.429	3	120.0317	0.184	3	120.0317	0.184	3	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5]HH)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5]HH)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	119.6455	0.091	2	119.6455	0.008	2	118.7300	0.786	7	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]HH)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]HH)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	117.3560	0.000	1	117.3560	0.000	1	118.7300	0.786	7	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]HH)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]HH)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	118.4290	0.580	3	118.6157	0.364	4	118.7300	0.786	7	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]HH)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]HH)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>,2|C<3>}	119.1760	0.000	1	118.6157	0.364	4	118.7300	0.786	7	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5]HH)(CC[5a]O)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5]HH)(CC[5a]O)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	120.8000	0.000	1	120.8000	0.000	1	120.8000	0.000	1	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC[5]HH)(O)	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	C(C[5a]C[5a]2)(CC[5]HH)(O)	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	117.8665	1.870	2	117.8665	3.498	2	117.8665	3.498	2	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:Br-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC[6]BrH)(O)	C(C[6]C[6]O[6]H)(CC[5a]O)(Br)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C(C[5a]C[5a]2)(CC[6]BrH)(O)	C(C[6]C[6]O[6]H)(CC[5a]O)(Br)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	118.0685	1.010	2	118.0685	1.021	2	118.0685	1.021	2	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	119.9000	0.000	1	119.9000	0.000	1	119.9000	0.000	1	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC[6]HH)(O)	C(C[6]C[6,6]C[6]C)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	C(C[5a]C[5a]2)(CC[6]HH)(O)	C(C[6]C[6,6]C[6]C)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	117.8660	0.170	2	117.8660	0.029	2	117.4950	0.751	4	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC[6]HH)(O)	C(C[6]C[6,6]C[6]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	C(C[5a]C[5a]2)(CC[6]HH)(O)	C(C[6]C[6,6]C[6]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	118.0390	0.000	1	118.0390	0.000	1	117.4950	0.751	4	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	C(C[5a]C[5a]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	116.2090	0.000	1	116.2090	0.000	1	117.4950	0.751	4	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CCO)	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CCO){1|H<1>,1|N<3>,3|C<3>}	120.2030	0.000	1	120.2030	0.000	1	120.2030	0.000	1	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){2|C<4>}	119.8920	0.000	1	119.8920	0.000	1	119.8920	0.000	1	118.4647	2.760	27	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:2:1:	3:2:3:	C[5a]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CCHO)(O)	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[5a]N[5a]2)(CCHO)(O)	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	117.1810	0.000	1	117.1810	0.000	1	117.1810	0.000	1	117.1810	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:2:1:	3:3:3:	C[5a]-3:C-4:O-1:	C-4:C-3:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C(CC[6a]HH)(CC[5a]O)(CN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C(CC[6a]HH)(CC[5a]O)(CN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	117.6967	0.326	4	117.6967	0.107	4	117.6967	0.107	4	117.6967	0.107	4	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:1:	4:3:4:1:	2:2:3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:C-4:H-1:	N[5a]-2:S[5a]-2:C-3:	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[5a]O)(CHHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[5a]O)(CHHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	118.7790	0.000	1	118.7790	0.000	1	118.7790	0.000	1	118.7790	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	2:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCN)	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCN){1|C<3>,1|H<1>}	117.7130	0.000	1	117.1745	0.301	4	117.1745	0.301	4	117.6341	0.530	7	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	2:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCN)	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCN){1|Pt<4>,1|C<3>}	116.9950	0.508	3	117.1745	0.301	4	117.1745	0.301	4	117.6341	0.530	7	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	2:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-3:	C(C[5a]N[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	C(C[5a]N[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN){2|H<1>}	118.2470	0.390	3	118.2470	0.152	3	118.2470	0.152	3	117.6341	0.530	7	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN)	C(C[5a]C[5a]N[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN){1|C<3>}	118.1080	0.000	1	118.1080	0.000	1	118.7060	0.331	3	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN)	C(C[5a]C[5a]N[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN){1|C<3>,1|H<1>}	119.2560	0.000	1	119.2560	0.000	1	118.7060	0.331	3	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN)	C(C[5a]C[5a]N[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN){1|C<4>}	118.7540	0.000	1	118.7540	0.000	1	118.7060	0.331	3	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCN)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCN){1|C<4>}	119.2900	0.000	1	119.2900	0.000	1	118.7913	0.918	13	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CCN)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CCN){1|C<2>,2|C<3>}	120.0940	0.000	1	120.0940	0.000	1	118.7913	0.918	13	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	117.8583	1.503	3	117.8583	2.260	3	118.7913	0.918	13	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCN)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCN){2|C<3>}	119.0977	0.198	3	119.0977	0.039	3	118.7913	0.918	13	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCN)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCN){1|C<4>,1|O<2>,3|H<1>}	119.8100	0.000	1	119.8100	0.000	1	118.7913	0.918	13	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){1|C<4>,1|H<1>}	118.5563	0.327	4	118.5563	0.107	4	118.7913	0.918	13	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(NC)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(CH3)(NC)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	115.3990	0.000	1	115.3990	0.000	1	118.8154	1.626	27	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN){2|C<3>}	120.0632	0.352	6	120.0632	0.124	6	118.8154	1.626	27	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){1|C<4>,1|H<1>}	119.5075	0.508	2	118.5233	0.935	19	118.8154	1.626	27	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	118.4075	0.949	17	118.5233	0.935	19	118.8154	1.626	27	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	120.2940	0.000	1	120.2940	0.000	1	118.8154	1.626	27	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN)	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN){2|C<3>}	116.3640	0.194	2	116.3640	0.038	2	117.3543	2.961	3	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN)	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN){1|C<3>}	119.3350	0.000	1	119.3350	0.000	1	117.3543	2.961	3	118.7062	1.462	46	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:N-2:	C-3:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	C(CC[5a]N)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	C(CC[5a]N)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|C<4>,1|H<1>,2|C<3>}	119.9570	0.000	1	119.9570	0.000	1	119.9570	0.000	1	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){2|C<3>,2|H<1>}	119.2814	0.205	5	119.2814	0.042	5	119.2780	0.034	6	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	C(CC[5a]N)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|N<3>,3|C<3>}	119.2610	0.000	1	119.2610	0.000	1	119.2780	0.034	6	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(NC)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN)	C(C[5a]C[5a]2)(CH3)(NC)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN){1|H<1>}	117.7610	0.000	1	117.7610	0.000	1	119.0722	2.339	4	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCN)	C(C[5a]C[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCN)	121.2840	0.000	1	121.2840	0.000	1	119.0722	2.339	4	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN)	C(C[5a]C[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN){1|Cl<1>}	118.6220	0.008	2	118.6220	0.000	2	119.0722	2.339	4	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	C(C[5a]C[5a]N[5a])(CH3)(NN)	C(CC[5a]N)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	118.7490	0.000	1	118.7490	0.000	1	118.7490	0.000	1	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:Cl-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CClHH)(ORu)	C(CC[5a]O)(Cl)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CClHH)(ORu)	C(CC[5a]O)(Cl)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	117.2690	0.000	1	117.2690	0.000	1	117.2690	0.000	1	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(OCo)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CH3)(OCo)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	120.8060	0.000	1	120.8060	0.000	1	121.4112	0.394	5	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(OIr)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CH3)(OIr)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	121.7030	0.000	1	121.7030	0.000	1	121.4112	0.394	5	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(ONi)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CH3)(ONi)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	120.8820	0.000	1	120.8820	0.000	1	121.4112	0.394	5	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(ORh)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CH3)(ORh)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	121.3380	0.000	1	121.3380	0.000	1	121.4112	0.394	5	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(ORu)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CH3)(ORu)	C(CC[5a]O)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<4>}	122.3270	0.000	1	122.3270	0.000	1	121.4112	0.394	5	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(ORh)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(ORh)	C(CC[5a]O)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	118.5514	0.592	7	118.5514	0.351	7	118.5514	0.351	7	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(ORe)	C(CC[5a]O)(H)3	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CH3)(ORe)	C(CC[5a]O)(H)3	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CCO){2|H<1>}	123.5280	0.000	1	123.5280	0.000	1	123.5280	0.000	1	119.5529	2.334	26	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CC[5a]N)(CCN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CC[5a]N)(CCN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	120.7695	0.241	2	120.7695	0.058	2	120.7695	0.058	2	119.2191	1.464	8	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CHHN)(NO)	C(CC[5a]N)(NC[6a]C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C(C[5a]C[5a]O[5a])(CHHN)(NO)	C(CC[5a]N)(NC[6a]C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	117.8090	0.706	2	117.8090	0.498	2	117.8090	0.498	2	119.2191	1.464	8	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	N[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(NO)	C(N[5a]C[5a,6a]C[5a])(CC[5a]N)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(NO)	C(N[5a]C[5a,6a]C[5a])(CC[5a]N)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	119.1490	0.545	4	119.1490	0.297	4	119.1490	0.297	4	119.2191	1.464	8	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:N-2:	N[6]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	C(N[6]C[6]2)(CC[5a]N)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	C(N[6]C[6]2)(CC[5a]N)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){2|C<3>,2|H<1>}	121.6450	0.000	1	121.6450	0.000	1	121.6450	0.000	1	121.8196	0.270	5	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC[6a]HH)(OIr)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CC[6a]HH)(OIr)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	122.0080	0.819	2	122.0080	0.670	2	121.8632	0.347	4	121.8196	0.270	5	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC[6a]HH)(ORh)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CC[6a]HH)(ORh)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	121.7185	0.537	2	121.7185	0.288	2	121.8632	0.347	4	121.8196	0.270	5	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:3:3:1:	3:3:3:	C[5a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CC[6a]2H)(ORh)	C(C[6a]C[6a]2)2(CC[5a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CC[6a]2H)(ORh)	C(C[6a]C[6a]2)2(CC[5a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	120.0900	0.000	1	120.0900	0.000	1	120.0900	0.000	1	120.0900	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CC[5a]N)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CC[5a]N)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	118.2710	0.000	1	118.2710	0.000	1	118.2710	0.000	1	118.2710	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:C-4:F-1:F-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCFF)(OMo)	C(CC[5a]O)(CF3)(F)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CCFF)(OMo)	C(CC[5a]O)(CF3)(F)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	123.2940	0.000	1	123.2940	0.000	1	123.2940	0.000	1	121.2791	1.386	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(OBa)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CCHH)(OBa)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	120.6350	0.000	1	120.6350	0.000	1	121.0272	0.932	8	121.2791	1.386	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(OCd)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CCHH)(OCd)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	121.0730	0.000	1	121.0730	0.000	1	121.0272	0.932	8	121.2791	1.386	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(OMo)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CCHH)(OMo)	C(CC[5a]O)(CC3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	121.0320	0.000	1	121.0320	0.000	1	121.0272	0.932	8	121.2791	1.386	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(OMo)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CCHH)(OMo)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	123.2050	0.000	1	123.2050	0.000	1	121.0272	0.932	8	121.2791	1.386	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(ORu)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CCHH)(ORu)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	120.4470	0.549	3	120.4470	0.302	3	121.0272	0.932	8	121.2791	1.386	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CCHH)(OSn)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(C[5a]C[5a]2)(CCHH)(OSn)	C(CC[5a]O)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	120.9320	0.000	1	120.9320	0.000	1	121.0272	0.932	8	121.2791	1.386	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:4:4:4:	3:2:3:	C[5a]-3:C-4:C-2:	C-3:C-4:C-4:C-4:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(CC3)(CC)	C(CC[5a]C)(CH3)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCC)	C(C[5a]C[5a]N[5a])(CC3)(CC)	C(CC[5a]C)(CH3)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCC){1|C<3>}	121.0950	0.445	2	121.0950	0.198	2	121.0950	0.198	2	121.0950	0.198	2	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:2:	3:4:4:4:	3:3:3:	C[5a]-3:C-4:O-2:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(OIr)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ir)(CCO)	C(C[5a]C[5a,6a]C[5a])(CC3)(OIr)	C(CC[5a]O)(CH3)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ir)(CCO){1|C<4>,1|H<1>,2|C<3>}	126.5127	0.179	3	126.5127	0.032	3	126.5127	0.032	3	126.5127	0.032	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C(CC[5a]C)(F)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C(CC[5a]C)(F)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	114.7440	0.000	1	114.7440	0.000	1	115.8092	2.023	4	116.5342	4.034	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C(CC[5a]C)(F)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C(CC[5a]C)(F)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	116.6080	1.837	2	116.6080	3.375	2	115.8092	2.023	4	116.5342	4.034	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CF3)(CCH)	C(CC[5a]C)(F)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[5a]C[5a]S[5a])(CF3)(CCH)	C(CC[5a]C)(F)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	115.2770	0.000	1	115.2770	0.000	1	115.8092	2.023	4	116.5342	4.034	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a,5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a,5a]N[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]N[5a])(CCC)	C(C[5a]C[5a,5a]N[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]N[5a])(CCC){3|C<3>}	116.8920	0.314	2	116.8920	0.099	2	116.8920	0.099	2	116.5342	4.034	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC)	C(C[5a]C[5a]O[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC){2|C<3>}	114.3930	0.000	1	114.3930	0.000	1	115.4380	2.184	2	116.5342	4.034	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CH3)(CHN)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC)	C(C[5a]C[5a]O[5a])(CH3)(CHN)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC){2|C<3>}	116.4830	0.000	1	116.4830	0.000	1	115.4380	2.184	2	116.5342	4.034	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CH3)(NHN)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(CH3)(NHN)	C(CC[5a]N)(H)3	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN){1|C<4>,1|S<1>}	120.9110	0.000	1	120.9110	0.000	1	120.9110	0.000	1	116.5342	4.034	9	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	C(CC[5a]C)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	C(CC[5a]C)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|H<1>,3|C<3>}	115.1520	0.000	1	115.1520	0.000	1	115.1520	0.000	1	117.7026	7.109	13	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C(C[5a]C[5a,6a]2)(CH3)(CCH)	C(CC[5a]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC)	C(C[5a]C[5a,6a]2)(CH3)(CCH)	C(CC[5a]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	117.1615	0.298	2	117.1615	0.089	2	118.1593	3.031	3	117.7026	7.109	13	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C(C[5a]C[5a,6a]2)(CH3)(CHN)	C(CC[5a]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC)	C(C[5a]C[5a,6a]2)(CH3)(CHN)	C(CC[5a]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	120.1550	0.000	1	120.1550	0.000	1	118.1593	3.031	3	117.7026	7.109	13	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|H<1>,1|S<4>,2|C<3>}	117.2140	0.000	1	117.2140	0.000	1	117.1220	0.017	2	117.7026	7.109	13	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(CCC)	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(CCC){1|O<2>,2|C<3>}	117.0300	0.000	1	117.0300	0.000	1	117.1220	0.017	2	117.7026	7.109	13	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(CH3)(CCH)	C(CC[5a]C)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC)	C(C[5a]C[5a]2)(CH3)(CCH)	C(CC[5a]C)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC){2|C<3>}	116.4860	0.000	1	116.4860	0.000	1	116.4860	0.000	1	117.7026	7.109	13	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	115.5683	0.336	3	115.5683	0.113	3	115.9590	0.686	4	117.7026	7.109	13	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCC)	C(C[5a]C[5a]N[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCC){4|C<3>}	117.1310	0.000	1	117.1310	0.000	1	115.9590	0.686	4	117.7026	7.109	13	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C(C[5a]C[5a,5a]C[5a,6a])(CH3)(NHH)	C(CC[5a]N)(H)3	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCN)	C(C[5a]C[5a,5a]C[5a,6a])(CH3)(NHH)	C(CC[5a]N)(H)3	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCN){1|H<1>,2|N<2>,3|C<3>}	122.9690	0.511	2	122.9690	0.261	2	122.9690	0.261	2	117.7026	7.109	13	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:2:1:1:	3:2:3:	C[5a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	C(CC[5a]C)(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	C(CC[5a]C)(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){2|H<1>}	114.2980	0.000	1	114.2980	0.000	1	114.2980	0.000	1	114.2980	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:2:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	C(CC[5a]C)(OC[6])(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC)	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	C(CC[5a]C)(OC[6])(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC){2|C<3>}	118.8590	0.000	1	118.8590	0.000	1	118.8590	0.000	1	118.8590	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	122.4010	0.000	1	122.4010	0.000	1	122.4010	0.000	1	122.4010	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	C(CC[5a]C)(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	C(CC[5a]C)(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|C<4>,1|O<1>,2|N<3>}	120.0270	0.000	1	120.0270	0.000	1	120.0270	0.000	1	118.5600	1.673	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	117.8265	0.343	2	117.8265	0.118	2	117.8265	0.118	2	118.5600	1.673	3	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:3:2:1:	2:2:3:	C[5a]-3:C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	N[5a]-2:O[5a]-2:C-3:	C(C[5a]N[5a]O[5a])(CC[6a]HO)(CHH)	C(C[6a]C[6a]2)(CC[5a]C)(OH)(H)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCC)	C(C[5a]N[5a]O[5a])(CC[6a]HO)(CHH)	C(C[6a]C[6a]2)(CC[5a]C)(OH)(H)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCC){1|C<3>}	116.2560	0.000	1	116.2560	0.000	1	116.2560	0.000	1	116.2560	0.000	1	118.4207	5.179	804	118.4207	5.179	804
930	490	727	0:SP2_SP2_SP3	C	C	C[5a]	3:4:3:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:C-3:	C-3:C-4:F-1:F-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	C(CC[5a]C)(CCFF)(F)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	C(CC[5a]C)(CCFF)(F)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	116.7245	1.445	2	116.7245	2.087	2	116.7245	2.087	2	116.7245	2.087	2	118.4207	5.179	804	118.4207	5.179	804
930	490	762	0:SP2_SP2_SP3	C	C	C[6,6]	3:4:1:	3:1:1:1:	4:3:3:	C[6,6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3x6]-4:C[6,6]-3:C-3:	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	C(CC[6,6]O)(H)3	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]H)(CCO)	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	C(CC[6,6]O)(H)3	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]H)(CCO){1|C<3>,1|C<4>,1|N<3>,2|H<1>,2|O<2>}	118.9330	0.000	1	118.9330	0.000	1	118.2166	0.244	5	118.2166	0.244	5	124.5704	17.553	18	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6,6]	3:4:1:	3:1:1:1:	4:3:3:	C[6,6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3x6]-4:C[6,6]-3:C-3:	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	C(CC[6,6]O)(H)3	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[6,6]C[3x6]H)(CCO)	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	C(CC[6,6]O)(H)3	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[6,6]C[3x6]H)(CCO){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	118.0375	0.333	4	118.0375	0.111	4	118.2166	0.244	5	118.2166	0.244	5	124.5704	17.553	18	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6,6]	3:4:1:	3:1:1:1:	4:4:3:	C[6,6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C(C[6,6]C[3x6]C[6,6])(CH3)(H)	C(CC[6,6]H)(H)3	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCH)	C(C[6,6]C[3x6]C[6,6])(CH3)(H)	C(CC[6,6]H)(H)3	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCH){1|O<1>,2|C<4>,2|H<1>}	126.4630	0.000	1	126.8047	0.092	3	126.1125	1.978	4	126.8521	1.257	12	124.5704	17.553	18	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6,6]	3:4:1:	3:1:1:1:	4:4:3:	C[6,6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C(C[6,6]C[3x6]C[6,6])(CH3)(H)	C(CC[6,6]H)(H)3	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCH)	C(C[6,6]C[3x6]C[6,6])(CH3)(H)	C(CC[6,6]H)(H)3	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]HH)(CCH){3|C<4>,3|H<1>}	126.9755	0.094	2	126.8047	0.092	3	126.1125	1.978	4	126.8521	1.257	12	124.5704	17.553	18	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6,6]	3:4:1:	3:1:1:1:	4:4:3:	C[6,6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C(C[6,6]C[3x6]C[6,6])(CH3)(H)	C(CC[6,6]H)(H)3	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCH)	C(C[6,6]C[3x6]C[6,6])(CH3)(H)	C(CC[6,6]H)(H)3	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCH){1|H<1>,2|C<3>,3|C<4>}	124.0360	0.000	1	124.0360	0.000	1	126.1125	1.978	4	126.8521	1.257	12	124.5704	17.553	18	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6,6]	3:4:1:	3:1:1:1:	4:4:3:	C[6,6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-3:	C(C[6,6]C[6,6]2)(CH3)(H)	C(CC[6,6]H)(H)3	C[6,6](C[6,6]C[6,6a]C[6]N)(C[6,6]C[6]2H)(CCH)	C(C[6,6]C[6,6]2)(CH3)(H)	C(CC[6,6]H)(H)3	C[6,6](C[6,6]C[6,6a]C[6]N)(C[6,6]C[6]2H)(CCH){3|C<3>,5|H<1>}	127.2219	0.812	8	127.2219	0.659	8	127.2219	0.659	8	126.8521	1.257	12	124.5704	17.553	18	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6,6]	3:4:2:	3:1:1:1:	4:2:3:	C[6,6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[3x6]-4:O[6,6]-2:C-3:	C(C[6,6]C[3x6]O[6,6])(CH3)(OC)	C(CC[6,6]O)(H)3	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(O[6,6]C[3x6])(CCO)	C(C[6,6]C[3x6]O[6,6])(CH3)(OC)	C(CC[6,6]O)(H)3	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(O[6,6]C[3x6])(CCO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	128.9600	0.000	1	128.9600	0.000	1	128.9600	0.000	1	128.9600	0.000	1	124.5704	17.553	18	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:2:4:	3:1:1:1:	3:3:3:	C[6]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6])(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6])(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|C<3>,1|C<4>,1|N<2>}	117.2200	0.000	1	117.2200	0.000	1	117.8045	2.504	10	117.8045	2.504	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:2:4:	3:1:1:1:	3:3:3:	C[6]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ga)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ga)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.4737	0.619	4	118.4737	0.383	4	117.8045	2.504	10	117.8045	2.504	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:2:4:	3:1:1:1:	3:3:3:	C[6]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Re)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Re)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	116.6985	1.725	4	116.6985	2.975	4	117.8045	2.504	10	117.8045	2.504	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:2:4:	3:1:1:1:	3:3:3:	C[6]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.1360	0.000	1	120.1360	0.000	1	117.8045	2.504	10	117.8045	2.504	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:2:4:	3:1:1:1:	4:2:3:	C[6]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6,6]-4:N[6]-2:C-3:	C(C[6]C[6,6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	C[6](C[6,6]C[6,6]2H)(N[6]C[6])(CCN)	C(C[6]C[6,6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	C[6](C[6,6]C[6,6]2H)(N[6]C[6])(CCN){2|C<3>,2|H<1>,3|C<4>}	118.5210	0.000	1	118.5210	0.000	1	118.5210	0.000	1	118.5210	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:2:4:	3:4:1:1:	3:3:3:	C[6]-3:P-2:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:N[6]-3:C-3:	C(C[6]N[6]2)(PC[6a])(CCHH)	C(CC[6]P)(CCHH)(H)2	C[6](N[6]C[6]C)(N[6]C[6]H)(CCP)	C(C[6]N[6]2)(PC[6a])(CCHH)	C(CC[6]P)(CCHH)(H)2	C[6](N[6]C[6]C)(N[6]C[6]H)(CCP){1|C<4>,4|H<1>}	115.6960	0.130	3	115.6960	0.017	3	115.6960	0.017	3	115.6960	0.017	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	2:2:3:	C[6]-3:C[6a]-3:C-4:	C-3:H-1:H-1:H-1:	O[6]-2:S[6]-2:C-3:	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](O[6]C[6])(S[6]C[6])(CC[6a]C)	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](O[6]C[6])(S[6]C[6])(CC[6a]C){1|C<4>,1|O<1>,1|S<1>}	120.9270	0.000	1	120.9270	0.000	1	120.9270	0.000	1	120.9270	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	2:4:3:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	O[6]-2:C[6]-4:C-3:	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	C(CC[6]C)(H)3	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC)	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	C(CC[6]C)(H)3	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC){1|H<1>,3|C<3>}	120.9700	0.000	1	120.9700	0.000	1	120.9700	0.000	1	120.9700	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:2:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:N[6]-2:C-3:	C(C[6]N[6]2)(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(N[6]C[6])(CCN)	C(C[6]N[6]2)(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(N[6]C[6])(CCN){1|C<4>,2|C<3>}	120.1660	2.036	2	120.1660	4.147	2	120.1660	4.147	2	120.1660	4.147	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCC)	C(C[6]C[6]N[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCC){1|C<3>,2|H<1>}	115.6824	0.502	5	115.6824	0.252	5	115.6824	0.252	5	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-3:C-3:	C(C[6]C[6,6a]C[6])(NC[6a]H)(CH3)	C(CC[6]N)(H)3	C[6](C[6,6a]C[6,6a]O[6a])(C[6]C[6]O)(CCN)	C(C[6]C[6,6a]C[6])(NC[6a]H)(CH3)	C(CC[6]N)(H)3	C[6](C[6,6a]C[6,6a]O[6a])(C[6]C[6]O)(CCN){1|H<1>,3|C<3>}	124.9800	0.000	1	124.9800	0.000	1	124.9800	0.000	1	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(NC[6a]H)(CH3)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN)	C(C[6]C[6]2)(NC[6a]H)(CH3)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN){2|C<3>}	122.9940	0.000	2	122.9940	0.000	2	122.7157	5.138	11	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(NC[6a]H)(CH3)	C(CC[6]N)(H)3	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN)	C(C[6]C[6]2)(NC[6a]H)(CH3)	C(CC[6]N)(H)3	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN){1|C<3>,1|H<1>}	123.5787	0.264	7	123.5787	0.070	7	122.7157	5.138	11	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(NC[6a]H)(CH3)	C(CC[6]N)(H)3	C[6](C[6]C[6]O)2(CCN)	C(C[6]C[6]2)(NC[6a]H)(CH3)	C(CC[6]N)(H)3	C[6](C[6]C[6]O)2(CCN){1|C<4>,4|H<1>}	122.8690	0.000	1	122.8690	0.000	1	122.7157	5.138	11	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(NPdN)(CH3)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]H)(C[6]O[6]O)(CCN)	C(C[6]C[6]2)(NPdN)(CH3)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]H)(C[6]O[6]O)(CCN){2|C<3>}	115.9650	0.000	1	115.9650	0.000	1	122.7157	5.138	11	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[3]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[3]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	116.3780	0.000	1	116.3780	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.1437	0.912	4	120.1437	0.833	4	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	122.6580	0.000	1	122.6580	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6]Mn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6]Mn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){1|Cl<1>,2|C<3>}	116.5630	0.293	2	116.5630	0.086	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6]Re)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Re)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6]Re)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Re)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	117.8030	0.000	1	117.8030	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6]Sn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6]Sn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	117.9165	0.375	2	117.9165	0.141	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	117.6230	0.646	2	117.9743	0.579	3	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.6770	0.000	1	117.9743	0.579	3	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Al)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Al)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCN){1|C<3>,1|H<1>}	120.6920	0.000	1	121.4163	2.764	8	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Al)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Al)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	120.9857	0.225	3	121.4163	2.764	8	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Al)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Al)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	121.9202	2.391	4	121.4163	2.764	8	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Cd)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Cd)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.1490	0.588	2	118.1490	0.346	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[5,6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[5,6]Co)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.8930	0.000	1	119.8930	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Co)(C[6]C[6]H)(CCN){1|C<3>,1|H<1>,1|N<3>}	121.2577	0.825	6	120.9364	1.289	7	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Co)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.0090	0.000	1	120.9364	1.289	7	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|C<2>,1|C<3>,1|H<1>}	119.3910	0.000	1	119.7410	3.828	109	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	119.0045	0.275	2	119.7410	3.828	109	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.6384	1.914	102	119.7410	3.828	109	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|N<3>,2|C<3>}	122.8140	1.050	4	119.7410	3.828	109	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Cr)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cr)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Cr)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cr)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.2153	0.130	3	118.2153	0.017	3	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Cu)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Cu)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	119.7610	0.000	1	118.7847	0.368	17	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Cu)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Cu)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.6668	0.535	11	118.7847	0.368	17	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Cu)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Cu)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN){1|N<3>,2|C<3>}	118.8488	0.689	5	118.7847	0.368	17	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Cu)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]N[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Cu)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]N[6]H)(CCN){1|Cu<4>,1|C<3>,1|H<1>}	119.0680	0.000	1	119.0680	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Fe)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.3590	0.000	1	118.3590	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|C<3>,1|C<4>,1|H<1>}	119.0653	1.235	3	119.8884	3.561	161	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|C<3>,1|C<4>,1|N<2>}	119.2960	0.000	1	119.8884	3.561	161	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|C<3>,1|H<1>,1|O<2>}	119.1835	1.473	2	119.8884	3.561	161	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	118.8763	1.510	6	119.8884	3.561	161	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|C<4>,2|C<3>}	122.4788	1.183	4	119.8884	3.561	161	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.8101	1.850	141	119.8884	3.561	161	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|N<3>,2|C<3>}	122.6953	0.523	4	119.8884	3.561	161	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Hg)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Hg)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Hg)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Hg)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.1298	1.235	16	118.1298	1.525	16	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ir)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ir)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CCN){1|C<3>,1|H<1>,1|N<3>}	118.2893	1.180	3	120.3156	4.282	13	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ir)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ir)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	118.8270	1.744	2	120.3156	4.282	13	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ir)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ir)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	121.4476	1.628	8	120.3156	4.282	13	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Mg)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mg)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Mg)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mg)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.4430	0.348	2	120.4430	0.121	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Mn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Mn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	118.8950	0.000	1	119.8474	3.438	12	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Mn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Mn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.9340	1.919	11	119.8474	3.438	12	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Mo)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Mo)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CCN){1|C<3>,1|C<4>,1|H<1>}	122.9630	0.000	1	121.0644	1.799	16	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Mo)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Mo)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	119.8230	0.000	1	121.0644	1.799	16	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Mo)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Mo)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	121.0174	1.295	14	121.0644	1.799	16	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Ni)(C[6]C[6]H)(CCN){1|C<3>,1|H<1>,1|N<3>}	121.4475	0.861	20	121.3780	0.805	21	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Ni)(C[6]C[6]H)(CCN){1|C<3>,1|N<3>,2|H<1>}	119.9880	0.000	1	121.3780	0.805	21	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|C<3>,1|C<4>,1|H<1>}	117.5350	0.000	1	118.7795	1.390	47	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	118.9765	0.478	11	118.7795	1.390	47	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.7532	1.325	35	118.7795	1.390	47	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Pd)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Pd)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	118.9300	0.558	6	119.2504	0.330	17	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Pd)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Pd)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.4252	0.526	11	119.2504	0.330	17	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Re)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Re)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Re)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Re)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.7307	0.671	6	119.7307	0.450	6	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ru)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ru)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.8838	1.883	16	120.8838	3.546	16	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Sn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Sn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN){1|C<3>,1|H<1>,1|O<2>}	116.1770	0.560	2	117.9383	1.982	6	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Sn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Sn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.8190	0.310	4	117.9383	1.982	6	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ti)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Ti)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ti)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6]Ti)(C[6]C[6]H)(CCN){1|C<3>,1|C<4>,1|H<1>}	117.6755	0.456	2	117.6755	0.208	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|C<3>,1|H<1>,1|O<2>}	118.0400	0.000	1	118.6125	0.725	40	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	118.5850	0.539	4	118.6125	0.725	40	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|C<4>,1|H<1>,2|C<3>}	119.4625	0.558	2	118.6125	0.725	40	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.6247	0.934	29	118.6125	0.725	40	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Zn)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){3|C<3>}	118.2700	0.355	4	118.6125	0.725	40	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCdC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCdC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	118.9330	0.633	6	118.9330	0.401	6	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCdN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCdN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	120.2393	0.467	6	120.2393	0.218	6	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCdN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cd)(C[6]N[6]H)(CCN)	C(C[6]C[6]N[6])(NCdN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cd)(C[6]N[6]H)(CCN){1|C<3>,1|H<1>}	122.2480	0.000	1	122.2480	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCoC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCoC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|C<3>,1|C<4>,1|H<1>}	123.2190	0.000	1	120.4363	2.162	36	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCoC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCoC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	120.4077	1.281	3	120.4363	2.162	36	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCoC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCoC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|C<4>,2|C<3>}	121.5900	0.729	4	120.4363	2.162	36	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCoC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCoC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.1752	1.438	28	120.4363	2.162	36	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCoN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCoN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	117.6500	0.000	1	119.4054	6.551	11	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCoN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCoN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.5809	2.627	10	119.4054	6.551	11	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCoN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]N[6]H)(CCN)	C(C[6]C[6]N[6])(NCoN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]N[6]H)(CCN){1|C<3>,1|H<1>}	124.7280	0.000	1	124.7280	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCoO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCoO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	121.9892	0.492	6	121.9892	0.242	6	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCoO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]N[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCoO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]N[6]Co)(C[6]C[6]H)(CCN){1|Co<6>,1|C<3>,1|H<1>}	123.1305	1.852	2	123.1305	3.430	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCuC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCuC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	120.2016	1.000	14	120.2016	1.000	14	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCuN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCuN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	122.2430	0.473	8	121.6172	1.140	13	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCuN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCuN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.6158	0.995	5	121.6172	1.140	13	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCuO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCuO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	122.9800	0.832	2	122.7980	0.335	4	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NCuO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NCuO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	122.6160	0.424	2	122.7980	0.335	4	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NFeC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NFeC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|Br<1>,1|C<3>,1|H<1>}	117.7350	0.000	1	120.3084	4.781	58	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NFeC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NFeC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	120.9280	1.214	4	120.3084	4.781	58	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NFeC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NFeC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|C<4>,2|C<3>}	123.2045	0.466	8	120.3084	4.781	58	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NFeC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NFeC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.7956	2.020	45	120.3084	4.781	58	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NFeN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NFeN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	122.7224	1.456	9	122.0869	2.652	13	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NFeN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NFeN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.6570	1.010	4	122.0869	2.652	13	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NIrO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NIrO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	123.1600	0.000	1	123.1600	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NMnC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NMnC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	119.0408	1.062	6	119.8158	2.187	29	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NMnC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NMnC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.0180	1.523	23	119.8158	2.187	29	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NMnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NMnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	121.4657	0.838	8	121.0620	0.609	34	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NMnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NMnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.9962	0.712	22	121.0620	0.609	34	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NMnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NMnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){3|C<3>}	120.6165	0.888	4	121.0620	0.609	34	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NMnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]N[6]H)(CCN)	C(C[6]C[6]N[6])(NMnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]N[6]H)(CCN){1|C<3>,1|H<1>}	120.5545	0.642	4	120.5545	0.412	4	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NMnO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NMnO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	121.6385	0.083	2	121.6385	0.007	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NMoC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NMoC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	122.8557	1.855	7	122.8557	3.442	7	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NMoN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NMoN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	123.5487	1.081	8	123.5487	1.169	8	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NNiC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NNiC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	119.5990	0.000	1	119.2784	0.607	5	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NNiC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NNiC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.1983	0.876	4	119.2784	0.607	5	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NNiC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]N[6]H)(CCN)	C(C[6]C[6]N[6])(NNiC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]N[6]H)(CCN){1|C<3>,1|H<1>,1|O<1>}	120.0570	0.000	1	120.0570	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NNiN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NNiN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	121.9162	1.162	10	121.6918	1.313	13	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NNiN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NNiN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.9437	0.846	3	121.6918	1.313	13	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NNiN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]N[6]H)(CCN)	C(C[6]C[6]N[6])(NNiN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]N[6]H)(CCN){1|C<3>,1|H<1>}	123.8503	1.378	3	123.8503	1.898	3	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NNiO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NNiO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	122.3698	0.645	4	122.7658	1.329	6	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NNiO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NNiO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	123.5580	1.875	2	122.7658	1.329	6	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NNiO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]N[6]H)(CCN)	C(C[6]C[6]N[6])(NNiO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]N[6]H)(CCN){1|C<3>,1|H<1>}	122.1975	0.532	2	122.1975	0.284	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NPdC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NPdC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	118.3465	0.037	2	118.3465	0.001	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NPdO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NPdO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	123.6160	2.513	2	123.6160	6.315	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NPtC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NPtC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	119.7000	0.000	1	119.7000	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NPtN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NPtN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	122.5860	0.040	2	122.5860	0.002	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NReN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6a]Re)(C[6]N[6]C)(CCN)	C(C[6]C[6]N[6])(NReN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6,6a]Re)(C[6]N[6]C)(CCN){2|C<3>}	123.7190	0.000	1	123.7190	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NReN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Re)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NReN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Re)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	121.7102	2.821	5	121.7102	7.959	5	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NReO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Re)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NReO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Re)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	123.4300	0.000	1	123.4300	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NRhN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NRhN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	120.7080	0.000	1	120.7080	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NRuN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NRuN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	121.1985	0.103	2	121.1985	0.011	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NRuO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NRuO)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	123.4550	1.458	2	123.4550	2.126	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NSbN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sb)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NSbN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sb)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	121.1430	0.000	1	121.1430	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NSnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NSnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	120.9461	0.841	8	120.9651	0.595	17	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NSnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NSnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	120.9820	0.755	9	120.9651	0.595	17	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NZnC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NZnC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	119.3965	0.578	8	119.2034	0.628	9	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NZnC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NZnC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	117.6590	0.000	1	119.2034	0.628	9	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NZnC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]N[6]H)(CCN)	C(C[6]C[6]N[6])(NZnC)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]N[6]H)(CCN){1|C<3>,1|H<1>}	119.6040	0.000	1	119.6040	0.000	1	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NZnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NZnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	121.3372	0.778	5	121.4509	0.620	7	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NZnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NZnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	121.7350	1.035	2	121.4509	0.620	7	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NZnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]N[6]C)(CCN)	C(C[6]C[6]N[6])(NZnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]N[6]C)(CCN){1|C<3>,1|H<1>}	124.2115	0.535	2	124.2115	0.287	2	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NZnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]N[6]H)(CCN)	C(C[6]C[6]N[6])(NZnN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Zn)(C[6]N[6]H)(CCN){1|C<3>,1|H<1>}	121.4365	1.325	4	121.4365	1.756	4	120.1422	3.668	884	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6]-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6a]C)	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6a]C){1|C<3>,1|C<4>,1|H<1>}	114.6110	0.000	1	114.6110	0.000	1	123.7251	8.877	12	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6]-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](C[6]O[6]O)2(CC[6a]C)	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](C[6]O[6]O)2(CC[6a]C){1|C<4>}	124.5536	0.838	11	124.5536	0.703	11	123.7251	8.877	12	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6]-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:N[6]-3:C-3:	C(C[6a]C[6a]2)(C[6]N[6]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](N[6]C[6]C)2(CC[6a]C)	C(C[6a]C[6a]2)(C[6]N[6]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](N[6]C[6]C)2(CC[6a]C){1|C<4>,2|O<1>}	122.8670	0.000	1	122.8670	0.000	1	122.8670	0.000	1	120.2041	4.099	914	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:4:3:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	N[5,6]-3:C[6]-4:C-3:	C(C[6]N[5,6]C[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C[6](N[5,6]C[4,5,6]S[5])(C[6]C[6]HH)(CCC)	C(C[6]N[5,6]C[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C[6](N[5,6]C[4,5,6]S[5])(C[6]C[6]HH)(CCC){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	125.8430	0.000	1	125.8430	0.000	1	125.8430	0.000	1	118.2173	26.012	4	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	3:4:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCN)	C(C[6]C[6]2)(NC[6a]Ni)(CH3)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCN){2|C<3>,2|H<1>}	115.6753	0.500	3	115.6753	0.250	3	115.6753	0.250	3	118.2173	26.012	4	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:2:3:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:O[6]-2:C-3:	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC){1|H<1>,3|C<3>}	121.6850	0.000	1	121.6850	0.000	1	122.6415	1.830	2	122.5793	0.926	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:2:3:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:O[6]-2:C-3:	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCC)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCC){1|H<1>,1|N<3>,2|C<3>}	123.5980	0.000	1	123.5980	0.000	1	122.6415	1.830	2	122.5793	0.926	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:2:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6,6]-4:N[6]-2:C-3:	C(C[6]C[6,6]N[6])(NC[6a]H)(CH3)	C(CC[6]N)(H)3	C[6](C[6,6]C[6,6]2H)(N[6]C[6])(CCN)	C(C[6]C[6,6]N[6])(NC[6a]H)(CH3)	C(CC[6]N)(H)3	C[6](C[6,6]C[6,6]2H)(N[6]C[6])(CCN){2|C<3>,2|H<1>,3|C<4>}	122.4550	0.000	1	122.4550	0.000	1	122.4550	0.000	1	122.5793	0.926	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:3:3:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCC)	C(C[6]C[6]2)(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCC){1|C<3>,1|C<4>,2|H<1>}	123.6630	0.040	2	123.6630	0.002	2	123.6630	0.002	2	121.4165	5.453	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6,6]-4:N[6]-3:C-3:	C(C[6]C[6,6]N[6])(NC[6a]Al)(CH3)	C(CC[6]N)(H)3	C[6](C[6,6]C[6,6]2H)(N[6]C[6]Al)(CCN)	C(C[6]C[6,6]N[6])(NC[6a]Al)(CH3)	C(CC[6]N)(H)3	C[6](C[6,6]C[6,6]2H)(N[6]C[6]Al)(CCN){2|C<3>,2|C<4>,3|H<1>}	119.6765	0.054	2	119.9020	0.098	4	119.5947	0.288	6	121.4165	5.453	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6,6]-4:N[6]-3:C-3:	C(C[6]C[6,6]N[6])(NC[6a]Al)(CH3)	C(CC[6]N)(H)3	C[6](C[6,6]C[6,6]2H)(N[6]C[6]Al)(CCN)	C(C[6]C[6,6]N[6])(NC[6a]Al)(CH3)	C(CC[6]N)(H)3	C[6](C[6,6]C[6,6]2H)(N[6]C[6]Al)(CCN){2|C<3>,2|H<1>,3|C<4>}	120.1275	0.296	2	119.9020	0.098	4	119.5947	0.288	6	121.4165	5.453	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6,6]-4:N[6]-3:C-3:	C(C[6]C[6,6]N[6])(NC[6a]Pd)(CH3)	C(CC[6]N)(H)3	C[6](C[6,6]C[6,6]2H)(N[6]C[6]Pd)(CCN)	C(C[6]C[6,6]N[6])(NC[6a]Pd)(CH3)	C(CC[6]N)(H)3	C[6](C[6,6]C[6,6]2H)(N[6]C[6]Pd)(CCN){2|C<3>,2|H<1>,3|C<4>}	118.9800	0.100	2	118.9800	0.010	2	119.5947	0.288	6	121.4165	5.453	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-4:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Mg)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]MgC)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Mg)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]MgC)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.9260	3.558	2	119.9260	12.661	2	121.7255	4.660	6	121.4165	5.453	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:3:3:	C[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-4:C[6]-3:C-3:	C(C[6]C[6]N[6])(NNiN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni2)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NNiN)(CH3)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni2)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	122.6252	0.555	4	122.6252	0.308	4	121.7255	4.660	6	121.4165	5.453	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:3:3:	C[6a]-3:C[6]-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](C[6]C[6,6a]HO)(C[6]O[6]O)(CC[6a]C)	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](C[6]C[6,6a]HO)(C[6]O[6]O)(CC[6a]C){2|C<3>}	126.0010	0.000	1	126.0010	0.000	1	126.0010	0.000	1	121.4165	5.453	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:1:1:1:	4:4:3:	C[6a]-3:C[6]-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CC[6a]C)	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	C(CC[6a]C[6])(H)3	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CC[6a]C){1|C<4>,1|S<4>,2|H<1>}	124.8720	0.000	1	124.8720	0.000	1	124.8720	0.000	1	124.8720	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:2:1:1:	4:3:3:	C[6]-3:C-3:C-4:	C-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC[6a]H)(CHHO)	C(CC[6]C)(OH)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCC)	C(C[6]C[6]2)(CC[6a]H)(CHHO)	C(CC[6]C)(OH)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCC){1|C<4>,2|C<3>,2|H<1>}	113.4870	0.000	1	113.4870	0.000	1	113.4870	0.000	1	113.4870	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:3:1:1:	3:3:3:	C[5]-3:C[6]-3:C-4:	C[6a]-3:C-3:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(CC[5]C[6])(H)2	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]C)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(CC[5]C[6])(H)2	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]C){1|H<1>,2|C<3>}	117.4440	2.725	2	117.4440	7.427	2	117.4440	7.427	2	118.2253	5.545	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:3:1:1:	3:3:3:	C[6]-3:N-3:C-4:	P-3:C-3:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CHHP)	C(PC[6a]2)(CC[6]N)(H)2	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CHHP)	C(PC[6a]2)(CC[6]N)(H)2	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|C<3>,1|C<4>,1|H<1>}	119.7880	0.000	1	119.7880	0.000	1	119.7880	0.000	1	118.2253	5.545	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:3:1:1:	4:3:3:	C[6]-3:C[5]-3:C-4:	C-3:C-3:H-1:H-1:	C[3,4,4,6]-4:C[6]-3:C-3:	C(C[6]C[3,4,4,6]C[6])(C[5]C[5,6a]C[5])(CCHH)	C(CC[5]C[6])(CCS)(H)2	C[6](C[3,4,4,6]C[4,4,3x6]H[3,3,4]2)(C[6]C[6]H)(CC[5]C)	C(C[6]C[3,4,4,6]C[6])(C[5]C[5,6a]C[5])(CCHH)	C(CC[5]C[6])(CCS)(H)2	C[6](C[3,4,4,6]C[4,4,3x6]H[3,3,4]2)(C[6]C[6]H)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	117.0820	0.000	1	117.0820	0.000	1	117.0820	0.000	1	117.0820	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:3:1:1:	4:4:3:	C[6a]-3:C[6]-3:C-4:	C-3:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(CHHN)	C(CC[6a]C[6])(NC[6a]S)(H)2	C[6](C[6]C[6]HH)2(CC[6a]C)	C(C[6a]C[6a]2)(C[6]C[6]2)(CHHN)	C(CC[6a]C[6])(NC[6a]S)(H)2	C[6](C[6]C[6]HH)2(CC[6a]C){1|C<4>,4|H<1>}	124.1840	0.000	1	124.1840	0.000	1	124.1840	0.000	1	124.1840	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	2:2:3:	C[6]-3:C[6a]-3:C-4:	C-3:C-4:H-1:H-1:	O[6]-2:S[6]-2:C-3:	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[6])(CH3)(H)2	C[6](O[6]C[6])(S[6]C[6])(CC[6a]C)	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[6])(CH3)(H)2	C[6](O[6]C[6])(S[6]C[6])(CC[6a]C){1|C<4>,1|H<1>,1|O<1>,1|S<2>}	122.6930	0.000	1	122.4965	0.077	2	122.4965	0.077	2	122.4965	0.077	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	2:2:3:	C[6]-3:C[6a]-3:C-4:	C-3:C-4:H-1:H-1:	O[6]-2:S[6]-2:C-3:	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[6])(CH3)(H)2	C[6](O[6]C[6])(S[6]C[6])(CC[6a]C)	C(C[6]O[6]S[6])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[6])(CH3)(H)2	C[6](O[6]C[6])(S[6]C[6])(CC[6a]C){1|C<4>,1|N<2>,1|O<1>}	122.3000	0.000	1	122.4965	0.077	2	122.4965	0.077	2	122.4965	0.077	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:2:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-2:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Co)(C[6]C[6])(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Co)(C[6]C[6])(CCN){1|H<1>,2|C<3>}	122.6280	0.000	1	122.6280	0.000	1	122.6280	0.000	1	122.6280	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CC[6a]Ir)(CCHH)	C(CC[6]C)(CCHH)(H)2	C[6](N[6]C[6]Ir)(C[6]C[6]C)(CCC)	C(C[6]C[6]N[6])(CC[6a]Ir)(CCHH)	C(CC[6]C)(CCHH)(H)2	C[6](N[6]C[6]Ir)(C[6]C[6]C)(CCC){1|C<3>,2|H<1>}	119.4495	1.673	4	119.4495	2.799	4	119.4495	2.799	4	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:C[6a]-3:C-4:	C-3:C-4:H-1:H-1:	C[5a,6]-3:C[6,6a]-3:C-3:	C(C[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[6])(CCHH)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(CC[6a]C)	C(C[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[6])(CCHH)(H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(CC[6a]C){1|C<4>,2|H<1>,4|C<3>}	125.8315	0.771	2	125.8315	0.595	2	125.8315	0.595	2	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(NC[6a]H)(CCHH)	C(CC[6]N)(CCCN)(H)2	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN)	C(C[6]C[6]2)(NC[6a]H)(CCHH)	C(CC[6]N)(CCCN)(H)2	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN){1|C<3>,1|H<1>}	124.9070	0.000	1	124.9070	0.000	1	124.9070	0.000	1	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Al)(CCHH)	C(CC[6]N)(CH3)(H)2	C[6](N[6]C[6,6a]Al)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Al)(CCHH)	C(CC[6]N)(CH3)(H)2	C[6](N[6]C[6,6a]Al)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	119.1510	0.000	1	119.1510	0.000	1	119.9423	2.868	44	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]C)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]C)(CCN){1|H<1>,2|C<3>}	119.1503	1.400	10	119.1503	1.959	10	119.9423	2.868	44	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	121.3760	0.647	4	121.3760	0.418	4	119.9423	2.868	44	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CH3)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]N)(CH3)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	122.3475	0.132	2	122.3475	0.017	2	119.9423	2.868	44	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Cr)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Cr)(C[6]C[6]C)(CCN)	C(C[6]C[6]N[6])(NC[6a]Cr)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Cr)(C[6]C[6]C)(CCN){1|H<1>,2|C<3>}	118.7346	0.753	5	118.7346	0.566	5	119.9423	2.868	44	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Fe)(C[6]C[6]C)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Fe)(C[6]C[6]C)(CCN){1|H<1>,2|C<3>}	119.6077	1.722	8	119.6077	2.966	8	119.9423	2.868	44	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	C(CC[6]N)(CH3)(H)2	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Fe)(CCHH)	C(CC[6]N)(CH3)(H)2	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	121.8016	0.564	8	121.8016	0.318	8	119.9423	2.868	44	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Ni)(C[6]C[6]C)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ni)(CCHH)	C(CC[6]N)(CCHH)(H)2	C[6](N[6]C[6]Ni)(C[6]C[6]C)(CCN){1|C<3>,2|H<1>}	119.1910	0.782	4	119.1910	0.612	4	119.9423	2.868	44	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ti)(CCHH)	C(CC[6]N)(CH3)(H)2	C[6](N[6]C[6,6]Ti)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ti)(CCHH)	C(CC[6]N)(CH3)(H)2	C[6](N[6]C[6,6]Ti)(C[6]C[6]H)(CCN){1|C<3>,1|C<4>,1|H<1>}	117.4470	0.305	2	117.4470	0.093	2	119.9423	2.868	44	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:1:1:	3:3:3:	C[6]-3:P-3:C-4:	C-3:C-4:H-1:H-1:	N[6]-3:N[6]-3:C-3:	C(C[6]N[6]2)(PC[6a]Pd)(CCHH)	C(CC[6]P)(CCHH)(H)2	C[6](N[6]C[6]Pd)(N[6]C[6]C)(CCP)	C(C[6]N[6]2)(PC[6a]Pd)(CCHH)	C(CC[6]P)(CCHH)(H)2	C[6](N[6]C[6]Pd)(N[6]C[6]C)(CCP){1|C<4>,4|H<1>}	121.8010	0.000	1	121.8010	0.000	1	121.8010	0.000	1	120.2621	4.421	52	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:4:1:	3:3:3:	C[6]-3:N-3:C-4:	C-3:C-4:C-4:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(CCCH)	C(CC[6]N)(CH3)2(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Ni)(CCCH)	C(CC[6]N)(CH3)2(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	121.7810	0.000	1	121.7810	0.000	1	121.7810	0.000	1	121.7810	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	3:4:4:4:	3:3:3:	C[6]-3:P[5]-3:C-4:	C-3:C-4:C-4:C-4:	N[6]-3:N[6]-3:C-3:	C(C[6]N[6]2)(P[5]O[5]2)(CC3)	C(CC[6]P[5])(CH3)3	C[6](N[6]C[6a]C[6])2(CP[5]C)	C(C[6]N[6]2)(P[5]O[5]2)(CC3)	C(CC[6]P[5])(CH3)3	C[6](N[6]C[6a]C[6])2(CP[5]C){1|C<4>,2|O<1>,4|C<3>}	125.2420	0.000	1	125.2420	0.000	1	125.2420	0.000	1	125.2420	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:3:4:	4:3:1:1:	3:3:3:	C[6]-3:N-3:C-4:	C-4:C-3:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]CN)(CC[6]N)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(NC[6a]Co)(CCHH)	C(CC[6]CN)(CC[6]N)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	121.4090	0.000	1	121.4090	0.000	1	121.4090	0.000	1	121.4090	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	2:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	S[6]-2:C[6]-3:C-3:	C(C[6]C[6]S[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](S[6]C[6,6a])(C[6]N[6]C)(CCO)	C(C[6]C[6]S[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](S[6]C[6,6a])(C[6]N[6]C)(CCO){1|H<1>,2|C<3>}	124.9340	0.000	1	124.9340	0.000	1	124.9340	0.000	1	124.9340	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:2:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-2:C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]N)(C[6]C[6])(CCH)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]N)(C[6]C[6])(CCH){1|C<2>,1|C<4>,1|H<1>}	118.2540	0.000	1	118.2540	0.000	1	118.2540	0.000	1	118.6966	8.857	7	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:2:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-3:O[6]-2:C-3:	C(C[6]C[6]O[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]P[6])(O[6]C[6,6a])(CCH)	C(C[6]C[6]O[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]P[6])(O[6]C[6,6a])(CCH){1|H<1>,1|O<1>,2|C<3>,2|O<2>}	125.1730	0.000	1	125.1730	0.000	1	125.1730	0.000	1	118.6966	8.857	7	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:2:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-3:N[6]-2:C-3:	C(C[6]C[6,6]N[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]N[6,6]C[6])(N[6]N[6])(CCO)	C(C[6]C[6,6]N[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]N[6,6]C[6])(N[6]N[6])(CCO){1|B<4>,1|H<1>,3|C<3>}	117.4790	0.000	1	117.4790	0.000	1	117.4790	0.000	1	118.6966	8.857	7	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:2:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:N[6]-2:C-3:	C(C[6]C[6]N[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]N[6]C)(N[6]N[6])(CCO)	C(C[6]C[6]N[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]N[6]C)(N[6]N[6])(CCO){1|B<4>,1|C<3>,1|H<1>}	118.4185	0.459	2	118.4185	0.211	2	118.4185	0.211	2	118.6966	8.857	7	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:2:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[6]-3:N[6]-2:C-3:	C(C[6]N[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](N[6]C[6a]N[6])(N[6]N[6])(CCO)	C(C[6]N[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](N[6]C[6a]N[6])(N[6]N[6])(CCO){4|C<3>}	116.5665	0.285	2	116.5665	0.081	2	116.5665	0.081	2	118.6966	8.857	7	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6]-3:C[6]-3:C-3:	C(C[6]C[5a,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5a,6]C[5a,6]C[5a])(C[6]O[6]C)(CCO)	C(C[6]C[5a,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5a,6]C[5a,6]C[5a])(C[6]O[6]C)(CCO){1|H<1>,1|N<3>,2|C<3>}	118.3970	0.000	1	118.3970	0.000	1	118.3970	0.000	1	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-3:C[6]-3:C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]H)(CCO)	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]H)(CCO){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	118.5360	0.000	1	118.5360	0.000	1	120.6610	9.031	2	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-3:C[6]-3:C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]O)(CCO)	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]O)(CCO){1|H<1>,2|C<4>,3|C<3>}	122.7860	0.000	1	122.7860	0.000	1	120.6610	9.031	2	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[5,6]-3:C-3:	C(C[6]C[6,6a]C[5,6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(CCO)	C(C[6]C[6,6a]C[5,6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(CCO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	121.0640	0.000	1	121.0640	0.000	1	121.0640	0.000	1	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6]C)(C[6]C[6,6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6]C)(C[6]C[6,6]H)(CCO){1|C<3>,1|H<1>,2|C<4>}	118.0840	0.000	1	118.0840	0.000	1	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6]O)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6]O)(C[6]C[6]O)(CCO){1|C<4>,1|H<1>,2|C<3>}	123.7515	0.387	2	123.7515	0.150	2	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]H)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]H)(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,2|C<4>}	120.7040	1.450	2	120.7040	2.101	2	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]C)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]C)(C[6]N[6]C)(CCO){1|H<1>,2|C<3>}	118.4760	0.000	1	118.4760	0.000	1	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	116.3320	0.167	2	116.3320	0.028	2	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CCO){1|O<2>,2|C<3>}	120.3670	0.000	1	120.3670	0.000	1	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]C)(C[6]C[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]C)(C[6]C[6]H)(CCO){1|H<1>,1|N<3>,2|C<4>}	119.8870	0.000	1	118.6130	1.226	3	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]C)(C[6]C[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]C)(C[6]C[6]H)(CCO){1|N<3>,2|H<1>}	117.9760	0.130	2	118.6130	1.226	3	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]C)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]C)(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,3|C<4>}	116.9010	0.000	1	116.9010	0.000	1	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]C)(C[6]O[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]C)(C[6]O[6]C)(CCO){1|C<3>,1|N<3>}	117.6600	0.000	1	117.6600	0.000	1	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO){1|Co<6>,1|C<3>,1|H<1>}	118.8180	0.000	1	119.0814	0.076	5	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO){1|Cu<4>,1|C<3>,1|H<1>}	119.2940	0.320	2	119.0814	0.076	5	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO){1|Ni<6>,1|C<3>,1|H<1>}	119.1210	0.000	1	119.0814	0.076	5	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO){1|Pt<4>,1|C<3>,1|H<1>}	118.8800	0.000	1	119.0814	0.076	5	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)2(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)2(CCO){1|N<3>,2|H<1>}	118.6047	0.886	15	118.6047	0.786	15	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]N)2(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]N)2(CCO){1|C<3>,1|H<1>,1|O<1>}	122.1680	0.000	1	122.1680	0.000	1	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]O)2(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]O)2(CCO){3|C<3>}	123.8195	0.491	2	123.8195	0.242	2	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]N[6,6]H)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]N[6,6]H)(C[6]C[6]O)(CCO){2|C<4>,2|H<1>}	120.2710	0.692	2	120.2710	0.478	2	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]N[6,6a]N)(C[6]N[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]N[6,6a]N)(C[6]N[6]H)(CCO){2|C<3>}	119.1860	0.000	1	119.1860	0.000	1	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]N[6]C)(C[6]N[6]S)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]N[6]C)(C[6]N[6]S)(CCO){1|C<3>,1|C<4>}	116.3270	0.000	1	116.3270	0.000	1	119.2498	3.958	41	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CCO)	C(C[6]C[6]N[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CCO){2|C<3>,2|O<1>}	120.3220	0.000	1	120.3220	0.000	1	118.4087	2.769	3	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)(N[6]C[6]H)(CCO)	C(C[6]C[6]N[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]H)(N[6]C[6]H)(CCO){1|C<3>,2|H<1>}	117.4520	0.215	2	117.4520	0.046	2	118.4087	2.769	3	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCO)	C(C[6]C[6]N[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCO){1|H<1>,2|C<3>}	116.3550	1.010	2	116.3550	1.020	2	116.3550	1.020	2	119.1592	4.089	50	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5a,6]-3:C[6,6]-4:C-3:	C(C[6]C[5a,6]C[6,6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(CCH)	C(C[6]C[5a,6]C[6,6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(CCH){1|C<4>,4|C<3>,4|H<1>}	128.2440	0.000	1	128.2440	0.000	1	128.2440	0.000	1	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C-3:	C(C[6]C[6,6a]C[5,6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]O[5])(CCH)	C(C[6]C[6,6a]C[5,6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]O[5])(CCH){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	129.0110	0.000	1	129.0110	0.000	1	129.0110	0.000	1	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(C[6]C[6,6a]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)	C(C[6]C[6,6a]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH){1|H<1>,2|C<4>,3|C<3>}	124.7330	0.000	1	126.0580	3.511	2	126.0580	3.511	2	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(C[6]C[6,6a]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)	C(C[6]C[6,6a]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	127.3830	0.000	1	126.0580	3.511	2	126.0580	3.511	2	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(CF3)(O)	C(CC[6]O)(F)3	C[6](C[6]N[6,6]C[6a])(C[6]O[6]CC)(CCO)	C(C[6]C[6]2)(CF3)(O)	C(CC[6]O)(F)3	C[6](C[6]N[6,6]C[6a])(C[6]O[6]CC)(CCO){1|C<4>,3|C<3>}	119.6660	0.000	1	119.6660	0.000	1	119.6660	0.000	1	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]CH)(CCO)	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]CH)(CCO){3|C<4>,4|H<1>}	118.9800	0.000	1	118.9800	0.000	1	118.6073	0.123	3	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5,6]N[5,6]N[5])(C[6]C[5a]C[6]H)(CCO)	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5,6]N[5,6]N[5])(C[6]C[5a]C[6]H)(CCO){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	118.5590	0.000	1	118.5590	0.000	1	118.6073	0.123	3	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH)(CCO)	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH)(CCO){1|S<2>,2|C<3>,2|C<4>}	118.2830	0.000	1	118.2830	0.000	1	118.6073	0.123	3	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-3:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[6,6]2)(C[6]C[5,6]HH)(CCO)	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[6,6]2)(C[6]C[5,6]HH)(CCO){1|H<1>,7|C<4>}	115.7740	0.000	1	115.7740	0.000	1	115.7740	0.000	1	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6,6]H)(C[6]C[5,6]HH)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6,6]H)(C[6]C[5,6]HH)(CCO){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	119.9650	0.000	1	119.9650	0.000	1	119.6263	1.260	10	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCO){1|C<3>,1|H<1>,2|C<4>}	119.8580	0.000	1	119.8580	0.000	1	119.6263	1.260	10	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]H)(C[6]C[6]HO)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]H)(C[6]C[6]HO)(CCO){2|C<3>,2|O<2>}	119.7170	0.000	1	119.7170	0.000	1	119.6263	1.260	10	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]H)(C[6]O[6]CO)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]H)(C[6]O[6]CO)(CCO){2|C<3>}	118.5523	0.500	4	118.5523	0.250	4	119.6263	1.260	10	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]H)(C[6]O[6]HH)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]H)(C[6]O[6]HH)(CCO){2|C<3>}	119.9550	0.000	1	119.9550	0.000	1	119.6263	1.260	10	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6])(C[6]C[5,6]HH)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6])(C[6]C[5,6]HH)(CCO){1|C<4>,3|C<3>,3|H<1>}	120.9420	0.000	1	120.9420	0.000	1	119.6263	1.260	10	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCO){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	121.6170	0.000	1	121.6170	0.000	1	119.6263	1.260	10	120.8893	13.768	19	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:N[6]-3:C-3:	C(C[6]C[5,6]N[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]H)(CCH)	C(C[6]C[5,6]N[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]H)(CCH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	127.4910	0.000	1	127.4910	0.000	1	127.4910	0.000	1	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[5,6]HH)(C[6]C[5a,6]O)(CCH)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[5,6]HH)(C[6]C[5a,6]O)(CCH){2|C<3>,2|S<2>}	127.2920	0.000	1	127.2920	0.000	1	127.1545	0.038	2	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]SiH)(C[6]C[6]O)(CCH)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]SiH)(C[6]C[6]O)(CCH){1|C<4>,4|H<1>}	127.0170	0.000	1	127.0170	0.000	1	127.1545	0.038	2	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CF3)(O)	C(CC[6]O)(F)3	C[6](C[6]C[5a]C[6]H)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CF3)(O)	C(CC[6]O)(F)3	C[6](C[6]C[5a]C[6]H)(C[6]C[6]O)(CCO){1|H<1>,1|S<2>,3|C<3>}	122.7600	0.000	1	122.7600	0.000	1	122.7600	0.000	1	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(CCO)	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(CCO){1|C<2>,1|N<3>,1|O<1>,3|C<3>}	122.9163	1.120	3	122.2078	2.844	4	122.2078	2.844	4	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(CCO)	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(CCO){1|N<3>,1|O<1>,4|C<3>}	120.0820	0.000	1	122.2078	2.844	4	122.2078	2.844	4	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-3:C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)(CCO)	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)(CCO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	124.0030	0.000	1	124.0030	0.000	1	122.8930	2.302	3	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-3:C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(CCO)	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(CCO){3|C<4>,3|H<1>}	121.1640	0.000	1	121.1640	0.000	1	122.8930	2.302	3	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-3:C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]O[6]C)(CCO)	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]O[6]C)(CCO){1|C<4>,1|H<1>,3|C<3>}	123.5120	0.000	1	123.5120	0.000	1	122.8930	2.302	3	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[5,6]-3:C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]S[5])(CCO)	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]S[5])(CCO){2|C<4>,4|C<3>}	119.6070	0.000	1	119.6070	0.000	1	119.6070	0.000	1	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	118.4640	0.000	1	118.4640	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6]HH)(C[6]C[4,6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6]HH)(C[6]C[4,6]H)(CCO){1|C<3>,2|C<4>,2|H<1>}	120.2830	0.000	1	120.2830	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCO){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	120.0310	0.000	1	120.0310	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5]C[6]H)(C[6]O[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5]C[6]H)(C[6]O[6]C)(CCO){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	117.6550	0.000	1	117.6550	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CCO){1|H<1>,1|O<2>,3|C<3>}	119.8738	1.792	4	120.2088	4.644	6	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	120.8790	3.497	2	120.2088	4.644	6	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6,6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6,6]C)(CCO){2|C<4>,2|H<1>,3|C<3>}	118.3480	0.000	1	118.3480	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]HH)(C[6]C[6,6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]HH)(C[6]C[6,6]H)(CCO){2|H<1>,3|C<4>}	118.0000	0.000	1	118.0000	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]CH)(C[6]O[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]CH)(C[6]O[6]H)(CCO){2|C<3>}	119.7300	0.000	1	119.7300	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]2H)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]2H)(C[6]C[6]O)(CCO){2|C<3>,3|C<4>,3|H<1>}	121.4570	0.000	1	121.4570	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]CH)(C[6]N[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]CH)(C[6]N[6]H)(CCO){1|C<4>,2|C<3>}	119.8972	0.925	4	119.8972	0.856	4	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]CH)(C[6]O[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]CH)(C[6]O[6]C)(CCO){2|C<3>}	116.6730	0.000	1	116.6730	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]HH)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]HH)(C[6]N[6]C)(CCO){1|C<4>,2|C<3>}	118.6450	0.000	1	119.9463	1.272	3	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]HH)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]HH)(C[6]N[6]C)(CCO){1|C<4>,3|C<3>}	120.5970	0.068	2	119.9463	1.272	3	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]HH)(C[6]O[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6]HH)(C[6]O[6]C)(CCO){1|C<2>,1|C<3>}	117.6440	0.000	1	117.6440	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CCO){1|C<4>,3|C<3>,3|H<1>}	119.6320	0.000	1	119.6320	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO){1|C<4>,2|H<1>,4|C<3>}	121.6700	0.000	1	122.5580	1.577	2	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO){3|C<3>,3|H<1>}	123.4460	0.000	1	122.5580	1.577	2	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	121.4481	2.505	10	121.4481	6.277	10	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO){1|C<4>,1|H<1>,4|C<3>}	119.8020	0.000	1	119.8635	0.257	13	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO){1|C<4>,4|C<3>}	119.8337	0.538	10	119.8635	0.257	13	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO){5|C<3>}	120.0430	0.638	2	119.8635	0.257	13	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CCO){1|C<2>,3|C<3>}	119.8177	3.594	3	119.8177	12.914	3	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){1|C<4>,1|H<1>,3|C<3>}	118.5150	0.059	2	121.8033	5.857	11	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){1|C<4>,3|C<3>}	123.0010	0.361	2	121.8033	5.857	11	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){2|H<1>,3|C<3>}	122.4006	2.289	7	121.8033	5.857	11	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]N[6]CH)(C[6]N[6]C)(CCO)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	C[6](C[6]N[6]CH)(C[6]N[6]C)(CCO){1|C<3>,2|H<1>}	123.4370	0.000	1	123.4370	0.000	1	120.4554	4.389	64	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:3:3:	C[6]-3:C-4:S-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(S)	C(CC[6]S)(H)3	C[6](C[6]C[6]HH)(C[6]C[6]S)(CCS)	C(C[6]C[6]2)(CH3)(S)	C(CC[6]S)(H)3	C[6](C[6]C[6]HH)(C[6]C[6]S)(CCS){1|C<3>,1|C<4>,2|H<1>}	122.9360	0.301	3	122.9360	0.091	3	122.9360	0.091	3	121.0080	5.892	79	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)(CCH)	C(C[6]C[5,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)(CCH){1|C<3>,2|H<1>,4|C<4>}	123.1730	0.000	1	123.1730	0.000	1	127.9780	20.630	3	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH)	C(C[6]C[5,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	128.5600	0.000	1	128.5600	0.000	1	127.9780	20.630	3	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[5,6]C[6]O[5]S[5])(C[6]C[6]CH)(CCH)	C(C[6]C[5,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[5,6]C[6]O[5]S[5])(C[6]C[6]CH)(CCH){3|C<4>,4|H<1>}	132.2010	0.000	1	132.2010	0.000	1	127.9780	20.630	3	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]2H)(C[6]N[6]HH)(CCH)	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]2H)(C[6]N[6]HH)(CCH){1|C<3>,3|C<4>,3|H<1>}	128.3190	0.000	1	128.3190	0.000	1	127.4910	1.605	13	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCH)	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCH){2|C<3>,2|C<4>,2|H<1>}	127.3340	0.494	3	126.8010	1.299	4	127.4910	1.605	13	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCH)	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCH){3|C<4>,4|H<1>}	125.2020	0.000	1	126.8010	1.299	4	127.4910	1.605	13	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6,6]HH)(CCH)	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6,6]HH)(CCH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	128.2880	0.730	2	128.0983	0.374	3	127.4910	1.605	13	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6,6]HH)(CCH)	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6,6]HH)(CCH){1|C<3>,3|C<4>,3|H<1>}	127.7190	0.000	1	128.0983	0.374	3	127.4910	1.605	13	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH){1|C<3>,1|C<4>,1|O<1>,1|S<4>,2|H<1>}	128.9620	0.000	1	127.5130	2.728	5	127.4910	1.605	13	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH){1|C<3>,1|S<4>,2|H<1>,3|C<4>}	129.4250	0.000	1	127.5130	2.728	5	127.4910	1.605	13	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH){1|C<3>,3|C<4>,3|H<1>}	126.3927	0.834	3	127.5130	2.728	5	127.4910	1.605	13	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH){1|C<4>,4|H<1>}	127.4976	0.766	5	127.4976	0.587	5	127.6998	0.466	12	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCH)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCH){1|C<3>,3|C<4>}	128.3410	0.000	1	128.0415	0.179	2	127.6998	0.466	12	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCH)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCH){2|H<1>,3|C<4>}	127.7420	0.000	1	128.0415	0.179	2	127.6998	0.466	12	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCH)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCH){1|C<3>,1|H<1>,1|N<3>}	127.0650	0.000	1	127.0650	0.000	1	127.6998	0.466	12	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCH)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCH){2|C<3>}	128.5130	0.000	1	128.5130	0.000	1	127.6998	0.466	12	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CCH)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CCH){2|C<4>,2|H<1>}	128.5110	0.000	1	128.5110	0.000	1	127.6998	0.466	12	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:1:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]N[6,6]HH)(C[6]C[6]HH)(CCH)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	C[6](C[6]N[6,6]HH)(C[6]C[6]HH)(CCH){2|C<4>,2|H<1>}	127.3690	0.471	2	127.3690	0.222	2	127.6998	0.466	12	127.6327	2.456	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:2:1:1:	3:2:3:	C[6]-3:C-4:H-1:	C-3:S-2:H-1:H-1:	C[6]-3:C[6]-2:C-3:	C(C[6]C[6]2)(CHHS)(H)	C(CC[6]H)(SAs)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CCH)	C(C[6]C[6]2)(CHHS)(H)	C(CC[6]H)(SAs)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CCH){1|C<3>,2|H<1>}	112.3030	0.000	1	112.3030	0.000	1	112.3030	0.000	1	112.3030	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:2:1:1:	3:4:3:	C[6]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(CHHO)(H)	C(CC[6]H)(OH)(H)2	C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(CCH)	C(C[6]C[6]2)(CHHO)(H)	C(CC[6]H)(OH)(H)2	C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(CCH){1|H<1>,3|C<3>}	125.4255	1.930	2	125.4255	3.724	2	125.4255	3.724	2	125.4255	3.724	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:2:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CHHO)(O)	C(CC[6]O)(OH)(H)2	C[6](C[6]C[3,6]C[6]O)(C[6]C[6]H)(CCO)	C(C[6]C[6]2)(CHHO)(O)	C(CC[6]O)(OH)(H)2	C[6](C[6]C[3,6]C[6]O)(C[6]C[6]H)(CCO){2|C<3>,2|H<1>,4|C<4>}	119.3080	0.000	1	119.3080	0.000	1	119.3080	0.000	1	119.3080	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:2:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CHHO)(H)	C(CC[6]H)(OC[6])(H)2	C[6](C[6,6]C[6,6]2H)(C[6]N[5,6]HH)(CCH)	C(C[6]C[6,6]C[6])(CHHO)(H)	C(CC[6]H)(OC[6])(H)2	C[6](C[6,6]C[6,6]2H)(C[6]N[5,6]HH)(CCH){3|H<1>,4|C<4>}	122.8857	0.888	9	122.3552	1.250	62	122.3552	1.250	62	122.3552	1.250	62	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:2:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CHHO)(H)	C(CC[6]H)(OC[6])(H)2	C[6](C[6,6]C[6,6]2H)(C[6]N[5,6]HH)(CCH)	C(C[6]C[6,6]C[6])(CHHO)(H)	C(CC[6]H)(OC[6])(H)2	C[6](C[6,6]C[6,6]2H)(C[6]N[5,6]HH)(CCH){4|C<4>,4|H<1>}	122.2651	1.135	53	122.3552	1.250	62	122.3552	1.250	62	122.3552	1.250	62	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:3:1:1:	3:3:3:	C[6]-3:C-4:H-1:	C-3:C-3:F-1:F-1:	C[6,6a]-3:C[6]-3:C-3:	C(C[6]C[6,6a]C[6])(CCFF)(H)	C(CC[6]H)(COO)(F)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCH)	C(C[6]C[6,6a]C[6])(CCFF)(H)	C(CC[6]H)(COO)(F)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCH){1|C<4>,2|C<3>,3|H<1>}	126.7130	0.000	1	126.7130	0.000	1	126.7130	0.000	1	120.5957	28.566	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:3:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCC)(H)2	C[6](C[6]C[6]N)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCC)(H)2	C[6](C[6]C[6]N)(C[6]C[6]O)(CCO){2|Br<1>,1|C<3>}	116.8300	0.000	1	116.8300	0.000	1	116.8300	0.000	1	120.5957	28.566	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:3:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CCO)	C(C[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CCO){1|H<1>,2|C<3>}	118.2440	0.000	1	118.2440	0.000	1	118.2440	0.000	1	120.5957	28.566	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:3:1:1:	3:4:3:	C[6]-3:C-4:H-1:	C[6a]-3:C-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C-3:	C(C[6]C[5a,6]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6](C[5a,6]C[5a,6]O[5a])(C[6]N[6]HH)(CCH)	C(C[6]C[5a,6]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6](C[5a,6]C[5a,6]O[5a])(C[6]N[6]HH)(CCH){1|C<4>,1|S<4>,2|C<3>}	127.8720	0.000	1	127.8720	0.000	1	127.8720	0.000	1	127.8720	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:3:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)	C(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	128.1440	0.000	1	128.1440	0.000	1	128.1440	0.000	1	128.1440	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:3:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCH)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(CCH)	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCH)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(CCH){1|B<4>,1|C<4>,1|H<1>,1|S<4>,2|C<3>}	127.2020	0.000	1	127.2020	0.000	1	127.2020	0.000	1	129.1270	7.411	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:3:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6](C[6]B[6]HH)(C[6]C[6]CH)(CCH)	C(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6](C[6]B[6]HH)(C[6]C[6]CH)(CCH){1|C<4>,1|H<1>,1|P<4>,2|C<3>}	131.0520	0.000	1	131.0520	0.000	1	131.0520	0.000	1	129.1270	7.411	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:3:2:1:	4:4:3:	C[6]-3:C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6]H)(OC)(H)	C[6](C[6]C[6]CC)(C[6]O[6]CC)(CCH)	C(C[6]C[6]2)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6]H)(OC)(H)	C[6](C[6]C[6]CC)(C[6]O[6]CC)(CCH){1|C<3>,2|H<1>}	132.5720	0.000	1	132.5720	0.000	1	132.5720	0.000	1	132.5720	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:3:4:4:	4:3:3:	C[6]-3:C-4:H-1:	C[6a]-3:C-3:C-4:C-4:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6]H)(CH3)2	C[6](C[6]C[6]HS)(C[6]C[6]C)(CCH)	C(C[6]C[6]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6]H)(CH3)2	C[6](C[6]C[6]HS)(C[6]C[6]C)(CCH){1|C<4>,3|H<1>}	133.8550	0.000	1	133.8550	0.000	1	133.8550	0.000	1	133.8550	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:2:3:	C[6]-3:C-4:I-1:	C-3:C-4:H-1:H-1:	C[6,6a]-3:O[6]-2:C-3:	C(C[6]C[6,6a]O[6])(CCHH)(I)	C(CC[6]I)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCI)	C(C[6]C[6,6a]O[6])(CCHH)(I)	C(CC[6]I)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCI){1|H<1>,1|N<2>,3|C<3>}	128.2635	0.045	2	128.2635	0.002	2	128.2635	0.002	2	128.2635	0.002	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C(C[6]C[6,6a]2)(CCHH)(H)	C(CC[6]H)(CHHN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCH)	C(C[6]C[6,6a]2)(CCHH)(H)	C(CC[6]H)(CHHN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCH){1|C<4>,2|H<1>,4|C<3>}	127.3230	0.000	1	127.6060	0.160	2	127.6060	0.160	2	125.7004	18.743	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C(C[6]C[6,6a]2)(CCHH)(H)	C(CC[6]H)(CHHN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCH)	C(C[6]C[6,6a]2)(CCHH)(H)	C(CC[6]H)(CHHN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCH){1|S<2>,2|H<1>,4|C<3>}	127.8890	0.000	1	127.6060	0.160	2	127.6060	0.160	2	125.7004	18.743	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-3:	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCH)	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCH){1|H<1>,1|O<2>,4|C<3>}	130.3020	0.000	1	128.3293	3.255	3	128.3293	3.255	3	125.7004	18.743	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-3:	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCH)	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCH){2|O<2>,4|C<3>}	127.3430	0.820	2	128.3293	3.255	3	128.3293	3.255	3	125.7004	18.743	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6,6a]-3:N[5,6]-3:C-3:	C(C[6]C[6,6a]N[5,6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]N[5,6]C[5])(CCH)	C(C[6]C[6,6a]N[5,6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]N[5,6]C[5])(CCH){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	128.0360	0.636	2	128.0360	0.405	2	128.0360	0.405	2	125.7004	18.743	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-3:	C(C[6]C[6,6a]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2)(CCO)	C(C[6]C[6,6a]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2)(CCO){2|C<3>,3|C<4>,4|H<1>}	116.3530	0.000	1	116.3530	0.000	1	116.3530	0.000	1	125.7004	18.743	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C[6](C[6]C[6]O)2(CCO)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C[6](C[6]C[6]O)2(CCO){1|C<4>,1|O<2>,3|H<1>}	124.5000	0.000	1	124.5000	0.000	1	122.1895	10.677	2	125.7004	18.743	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C[6](C[6]C[6a]N[6])(C[6]C[6]N)(CCO)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C[6](C[6]C[6a]N[6])(C[6]C[6]N)(CCO){1|C<4>,2|C<3>,3|H<1>}	119.8790	0.000	1	119.8790	0.000	1	122.1895	10.677	2	125.7004	18.743	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:4:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]O)(CCH)	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]O)(CCH){1|H<1>,1|O<1>,5|C<3>}	128.6710	0.000	1	127.3180	3.661	2	127.3180	3.661	2	127.3180	3.661	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	3:4:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]O)(CCH)	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]O)(CCH){1|O<1>,1|O<2>,5|C<3>}	125.9650	0.000	1	127.3180	3.661	2	127.3180	3.661	2	127.3180	3.661	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	4:2:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6]-4:O[6]-2:C-3:	C(C[6]C[6]O[6])(CCHH)(H)	C(CC[6]H)(CH3)(H)2	C[6](C[6]C[6a]B[6]H)(O[6]C[6])(CCH)	C(C[6]C[6]O[6])(CCHH)(H)	C(CC[6]H)(CH3)(H)2	C[6](C[6]C[6a]B[6]H)(O[6]C[6])(CCH){2|O<2>,4|C<3>}	127.3480	0.000	1	127.3480	0.000	1	127.3480	0.000	1	127.3480	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]O)(CCH)	C(C[6]C[5,6]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]O)(CCH){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	124.7465	0.416	2	124.7465	0.173	2	125.8940	4.037	3	126.1553	26.027	11	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6a]C[6])(CCH)	C(C[6]C[5,6]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6a]C[6])(CCH){2|C<3>,3|C<4>,4|H<1>}	128.1890	0.000	1	128.1890	0.000	1	125.8940	4.037	3	126.1553	26.027	11	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,6]-4:N[6]-3:C-3:	C(C[6]C[5,6]N[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6,6]C[5]C)(N[6]C[6]S)(CCH)	C(C[6]C[5,6]N[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[5,6]C[5,6,6]C[5]C)(N[6]C[6]S)(CCH){1|C<3>,3|H<1>,4|C<4>}	132.8450	0.000	1	132.8450	0.000	1	132.8450	0.000	1	126.1553	26.027	11	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCH)	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCH){1|C<4>,1|O<2>,3|H<1>}	128.8460	0.000	1	128.8460	0.000	1	129.2565	15.684	4	126.1553	26.027	11	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH){1|S<4>,3|C<4>}	134.9630	0.000	1	134.9630	0.000	1	129.2565	15.684	4	126.1553	26.027	11	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6]O[6]HH)(C[6]C[6]H)(CCH)	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6]O[6]HH)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>}	126.6085	0.542	2	126.6085	0.294	2	129.2565	15.684	4	126.1553	26.027	11	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]O)(CCO)	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]O)(CCO){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	121.3400	0.014	2	121.3400	0.000	2	120.0517	4.980	3	126.1553	26.027	11	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]C)(CCO)	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]C)(CCO){1|O<2>,2|C<4>,3|H<1>}	117.4750	0.000	1	117.4750	0.000	1	120.0517	4.980	3	126.1553	26.027	11	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:1:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCH)	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCH){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	129.0950	0.000	1	129.0950	0.000	1	129.0950	0.000	1	129.0950	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:2:1:	4:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCHO)(H)	C(CC[6]H)(CCHH)(OH)(H)	C[6](C[6]O[6]HH)(C[6]C[6]H)(CCH)	C(C[6]C[6]2)(CCHO)(H)	C(CC[6]H)(CCHH)(OH)(H)	C[6](C[6]O[6]HH)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>}	126.8370	0.000	1	126.8370	0.000	1	126.8370	0.000	1	126.8370	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	2:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	N[6]-2:C[6]-3:C-3:	C(C[6]C[6]N[6])(CCCH)(H)	C(CC[6]H)(CH3)2(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCH)	C(C[6]C[6]N[6])(CCCH)(H)	C(CC[6]H)(CH3)2(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCH){2|C<4>}	125.5750	0.000	1	125.5750	0.000	1	125.5750	0.000	1	125.5750	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	3:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(CCCH)(H)	C(CC[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCH)	C(C[6]C[6]N[6])(CCCH)(H)	C(CC[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCH){1|O<1>,2|C<4>}	127.2440	0.000	1	127.2440	0.000	1	127.8630	0.503	3	124.6216	3.717	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	3:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(CCCH)(H)	C(CC[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCH)	C(C[6]C[6]N[6])(CCCH)(H)	C(CC[6]H)(CH3)2(H)	C[6](C[6]N[6]O)(N[6]C[6]H)(CCH){1|C<3>,1|C<4>,1|O<1>}	128.1725	0.657	2	128.1725	0.432	2	127.8630	0.503	3	124.6216	3.717	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCO){1|C<3>,3|C<4>}	124.1920	0.061	2	124.1920	0.004	2	123.8112	1.058	12	124.6216	3.717	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	C[6](C[6]C[6]N)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	C[6](C[6]C[6]N)(C[6]C[6]O)(CCO){1|C<3>,1|O<2>,2|C<4>}	122.2207	0.134	3	122.2207	0.018	3	123.8112	1.058	12	124.6216	3.717	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCO){1|C<3>,3|C<4>}	123.9870	0.000	1	123.9870	0.000	1	123.8112	1.058	12	124.6216	3.717	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[6]O)2(CCO)	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[6]O)2(CCO){1|C<3>,3|C<4>}	124.1685	0.303	4	124.4503	0.247	6	123.8112	1.058	12	124.6216	3.717	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	3:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[6]O)2(CCO)	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[6]O)2(CCO){1|C<3>,4|C<4>}	125.0140	0.076	2	124.4503	0.247	6	123.8112	1.058	12	124.6216	3.717	15	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]O)(CCO){1|C<4>,2|H<1>,4|C<3>}	123.8600	0.000	1	123.8600	0.000	1	124.6525	1.256	2	124.6525	1.256	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	4:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,3|C<4>}	125.4450	0.000	1	125.4450	0.000	1	124.6525	1.256	2	124.6525	1.256	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:1:	4:4:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CCCH)(H)	C(CC[6]H)(CCCO)(CHHO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCH)	C(C[6]C[6]2)(CCCH)(H)	C(CC[6]H)(CCCO)(CHHO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCH){2|H<1>,3|C<4>}	130.6460	0.000	1	130.6460	0.000	1	130.6460	0.000	1	130.6460	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:4:	3:2:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[6,6a]-3:O[6]-2:C-3:	C(C[6]C[6,6a]O[6])(CC3)(H)	C(CC[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]N[6a])(O[6]C[6,6a])(CCH)	C(C[6]C[6,6a]O[6])(CC3)(H)	C(CC[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]N[6a])(O[6]C[6,6a])(CCH){1|N<2>,3|C<3>}	128.7410	0.000	1	128.7410	0.000	1	128.7410	0.000	1	131.6720	17.182	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:4:	3:2:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	N[6]-3:N[6]-2:C-3:	C(C[6]N[6]2)(CC3)(H)	C(CC[6]H)(CH3)3	C[6](N[6]C[6,6a]S)(N[6]C[6])(CCH)	C(C[6]N[6]2)(CC3)(H)	C(CC[6]H)(CH3)3	C[6](N[6]C[6,6a]S)(N[6]C[6])(CCH){3|C<3>}	134.6030	0.000	1	134.6030	0.000	1	134.6030	0.000	1	131.6720	17.182	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:4:	3:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CC3)(H)	C(CC[6]H)(CH3)3	C[6](C[6]C[6]O)2(CCH)	C(C[6]C[6]2)(CC3)(H)	C(CC[6]H)(CH3)3	C[6](C[6]C[6]O)2(CCH){1|C<4>,3|H<1>}	133.4290	0.000	1	133.4290	0.000	1	133.4290	0.000	1	133.4290	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:4:	3:4:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[6,6a]-3:B[6]-4:C-3:	C(C[6]C[6,6a]B[6])(CC3)(H)	C(CC[6]H)(CH3)3	C[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]C[6a]C[6]N[6])(CCH)	C(C[6]C[6,6a]B[6])(CC3)(H)	C(CC[6]H)(CH3)3	C[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]C[6a]C[6]N[6])(CCH){1|H<1>,8|C<3>}	135.4790	0.072	2	135.4790	0.005	2	135.4790	0.005	2	134.6243	2.194	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:4:	3:4:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[6,6a]-3:C[6]-4:C-3:	C(C[6]C[6,6a]C[6])(CC3)(H)	C(CC[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]O)(CCH)	C(C[6]C[6,6a]C[6])(CC3)(H)	C(CC[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]O)(CCH){1|O<1>,1|O<2>,5|C<3>}	132.9150	0.000	1	132.9150	0.000	1	132.9150	0.000	1	134.6243	2.194	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:4:	4:3:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	B[6]-4:S[6]-3:C-3:	C(C[6]B[6]S[6])(CC3)(H)	C(CC[6]H)(CH3)3	C[6](B[6]C[6a]2S[6])(S[6]B[6]C)(CCH)	C(C[6]B[6]S[6])(CC3)(H)	C(CC[6]H)(CH3)3	C[6](B[6]C[6a]2S[6])(S[6]B[6]C)(CCH){1|C<4>,7|C<3>}	134.6400	0.000	1	134.6400	0.000	1	134.6400	0.000	1	129.9970	37.984	4	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:4:	4:3:3:	C[6]-3:C-4:I-1:	C-3:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC3)(I)	C(CC[6]I)(CH3)3	C[6](C[6]C[6,6a]HH)(C[6]C[6]C)(CCI)	C(C[6]C[6]2)(CC3)(I)	C(CC[6]I)(CH3)3	C[6](C[6]C[6,6a]HH)(C[6]C[6]C)(CCI){2|C<3>,2|H<1>}	131.6025	5.055	2	131.6025	25.554	2	131.6025	25.554	2	129.9970	37.984	4	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:4:	4:3:3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC3)(O)	C(CC[6]O)(CH3)3	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CCO)	C(C[6]C[6]2)(CC3)(O)	C(CC[6]O)(CH3)3	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CCO){5|C<3>}	122.1430	0.000	1	122.1430	0.000	1	122.1430	0.000	1	129.9970	37.984	4	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	3:4:4:4:	4:4:3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	Ga[6]-4:Ge[6]-4:C-3:	C(C[6]Ga[6]Ge[6])(CC3)(H)	C(CC[6]H)(CH3)3	C[6](Ga[6]S[6]CC)(Ge[6]N[6]CN)(CCH)	C(C[6]Ga[6]Ge[6])(CC3)(H)	C(CC[6]H)(CH3)3	C[6](Ga[6]S[6]CC)(Ge[6]N[6]CN)(CCH){2|C<3>}	134.7260	0.000	1	134.7260	0.000	1	134.7260	0.000	1	134.7260	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	3:3:3:	C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]HH)(CC[6]H)(H)2	C[6](C[6]C[6]H)2(CCH)	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]HH)(CC[6]H)(H)2	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	114.7270	0.000	1	114.7270	0.000	1	114.7270	0.000	1	119.8490	10.091	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5,6]-3:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	C[6](C[5,6]C[5,6]O[5])(C[6]C[6]O)(CCO)	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	C[6](C[5,6]C[5,6]O[5])(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,2|C<4>}	120.8740	0.000	1	120.8740	0.000	1	120.8740	0.000	1	119.8490	10.091	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	C[6](C[6]C[6]O)2(CCO)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	C[6](C[6]C[6]O)2(CCO){1|C<3>,1|O<2>,2|C<4>}	123.9360	0.000	1	123.9360	0.000	1	123.9360	0.000	1	119.8490	10.091	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(CCHH)(O)	C(CC[6a]C[6]H)(CC[6]O)(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(CCO)	C(C[6]C[6]N[6])(CCHH)(O)	C(CC[6a]C[6]H)(CC[6]O)(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(CCO){1|C<3>,2|H<1>}	120.6025	1.757	2	120.6025	3.088	2	120.6025	3.088	2	119.8490	10.091	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	3:3:3:	C[6]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CC[5]HH)(O)	C(C[5]C[5]2Mn)(CC[6]O)(H)2	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCO)	C(C[6]C[6]N[6])(CC[5]HH)(O)	C(C[5]C[5]2Mn)(CC[6]O)(H)2	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	118.3520	0.000	1	118.3520	0.000	1	118.3520	0.000	1	119.8490	10.091	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	3:4:3:	C[6]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-3:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(CC[5]HH)(H)	C(C[5]C[5]2H)(CC[6]H)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CO)(CCH)	C(C[6]C[5,6]C[6])(CC[5]HH)(H)	C(C[5]C[5]2H)(CC[6]H)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CO)(CCH){1|Si<4>,1|C<3>,2|H<1>,3|C<4>}	130.1310	0.109	2	130.1310	0.012	2	130.1310	0.012	2	128.4187	8.802	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	3:4:3:	C[6]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(C[6]C[6,6a]C[6])(CC[5]HH)(H)	C(C[5]C[5]2C)(CC[6]H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)	C(C[6]C[6,6a]C[6])(CC[5]HH)(H)	C(C[5]C[5]2C)(CC[6]H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH){1|C<4>,2|C<3>,3|H<1>}	124.9940	0.000	1	124.9940	0.000	1	124.9940	0.000	1	128.4187	8.802	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC[6]HH)(H)	C(C[6]C[5,5,6,6]C[6]C)(CC[6]H)(H)2	C[6](C[6]O[6]CC)(C[6]C[6]C)(CCH)	C(C[6]C[6]2)(CC[6]HH)(H)	C(C[6]C[5,5,6,6]C[6]C)(CC[6]H)(H)2	C[6](C[6]O[6]CC)(C[6]C[6]C)(CCH){1|C<3>,2|H<1>}	122.5340	0.000	1	122.5340	0.000	1	122.2927	0.045	3	121.0330	3.017	5	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	4:3:3:	C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CC[6]H)(H)2	C[6](C[6]O[6]CC)(C[6]C[6]C)(CCH)	C(C[6]C[6]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CC[6]H)(H)2	C[6](C[6]O[6]CC)(C[6]C[6]C)(CCH){1|C<3>,2|H<1>}	122.1720	0.054	2	122.1720	0.003	2	122.2927	0.045	3	121.0330	3.017	5	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]HH)(CC[6]O)(H)2	C[6](C[6]C[6]CC)(C[6]O[6]C)(CCO)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]HH)(CC[6]O)(H)2	C[6](C[6]C[6]CC)(C[6]O[6]C)(CCO){1|C<4>,2|H<1>}	119.3390	0.000	1	119.3390	0.000	1	119.1435	0.076	2	121.0330	3.017	5	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:1:1:	4:3:3:	C[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	C[6](C[6]C[6]CC)(C[6]O[6]C)(CCO)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	C[6](C[6]C[6]CC)(C[6]O[6]C)(CCO){1|C<4>,2|H<1>}	118.9480	0.000	1	118.9480	0.000	1	119.1435	0.076	2	121.0330	3.017	5	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:3:1:	3:3:3:	C[6]-3:C-4:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6,6a]-3:N[6]-3:C-3:	C(C[6]C[6,6a]N[6])(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCH)	C(C[6]C[6,6a]N[6])(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCH){1|C<4>,2|C<3>,3|H<1>}	123.0830	0.000	1	123.0830	0.000	1	123.0830	0.000	1	123.0830	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:1:	4:3:4:1:	4:3:3:	C[6]-3:C-4:O-1:	C[5]-4:C-3:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC[5]CH)(O)	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]O[6]C)(CCO)	C(C[6]C[6]2)(CC[5]CH)(O)	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C[6](C[6]C[6]HH)(C[6]O[6]C)(CCO){1|H<1>,2|C<4>}	117.3020	0.000	1	117.3020	0.000	1	117.3020	0.000	1	117.3020	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	2:4:3:	C[6]-3:C-4:C-2:	C-3:H-1:H-1:H-1:	S[6]-2:C[6]-4:C-3:	C(C[6]C[6]S[6])(CH3)(CN)	C(CC[6]C)(H)3	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CCC)	C(C[6]C[6]S[6])(CH3)(CN)	C(CC[6]C)(H)3	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CCC){2|C<3>}	126.1620	0.000	1	126.1620	0.000	1	126.1620	0.000	1	126.1620	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:2:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-2:C-3:	C(C[6]C[6]2)(CH3)(NS)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6])(CCN)	C(C[6]C[6]2)(CH3)(NS)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6])(CCN){1|C<3>,2|H<1>}	118.2570	0.000	1	118.2570	0.000	1	118.2570	0.000	1	119.2335	1.907	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:2:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-3:N[6]-2:C-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]N[6]H)(N[6]C[6])(CCN)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]N[6]H)(N[6]C[6])(CCN){1|Sn<6>,1|C<3>,1|H<1>}	120.2100	0.000	1	120.2100	0.000	1	120.2100	0.000	1	119.2335	1.907	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NC)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN)	C(C[6]C[6]2)(CH3)(NC)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN){1|Cl<1>,1|C<3>,1|H<1>}	120.5490	0.000	1	120.5490	0.000	1	119.8128	1.021	5	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCN)	C(C[6]C[6]2)(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCN){1|C<3>,2|H<1>}	120.0580	0.605	2	119.6287	1.136	4	119.8128	1.021	5	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCN)	C(C[6]C[6]2)(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCN){1|Zn<4>,1|C<3>,1|H<1>}	120.2730	0.000	1	119.6287	1.136	4	119.8128	1.021	5	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCN)	C(C[6]C[6]2)(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CCN){1|Zn<6>,1|C<3>,1|H<1>}	118.1260	0.000	1	119.6287	1.136	4	119.8128	1.021	5	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(N[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(N[6]C[6]H)(CCN){1|C<3>,2|H<1>}	119.9710	1.318	11	119.8183	1.654	13	119.8183	1.654	13	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(N[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(N[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.9785	0.903	2	119.8183	1.654	13	119.8183	1.654	13	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[5,6]-3:C[6]-3:C-3:	C(C[6]N[5,6]C[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](N[5,6]C[5,6]In[5])(C[6]C[6]H)(CCN)	C(C[6]N[5,6]C[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](N[5,6]C[5,6]In[5])(C[6]C[6]H)(CCN){1|Cl<1>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	120.3300	0.000	1	120.3300	0.000	1	120.0707	0.340	3	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[5,6]-3:C[6]-3:C-3:	C(C[6]N[5,6]C[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](N[5,6]In[5,5]C[5,6])(C[6]C[6]H)(CCN)	C(C[6]N[5,6]C[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](N[5,6]In[5,5]C[5,6])(C[6]C[6]H)(CCN){2|Cl<1>,1|H<1>,1|N<3>,2|C<3>,2|S<2>}	119.9410	0.761	2	119.9410	0.579	2	120.0707	0.340	3	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	117.1750	0.000	1	117.1750	0.000	1	118.4293	1.934	3	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	118.1880	0.000	1	118.1880	0.000	1	118.4293	1.934	3	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	119.9250	0.000	1	119.9250	0.000	1	118.4293	1.934	3	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(OH)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CH3)(OH)	C(CC[6]O)(H)3	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCO){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	122.2620	0.000	1	122.2620	0.000	1	123.7763	3.651	3	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(OH)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO)	C(C[6]C[6]2)(CH3)(OH)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO){2|C<3>}	123.1440	0.000	1	123.1440	0.000	1	123.7763	3.651	3	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(OH)	C(CC[6]O)(H)3	C[6](C[6]N[6]O)2(CCO)	C(C[6]C[6]2)(CH3)(OH)	C(CC[6]O)(H)3	C[6](C[6]N[6]O)2(CCO){1|C<3>,2|C<4>}	125.9230	0.000	1	125.9230	0.000	1	123.7763	3.651	3	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(OH)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CCO)	C(C[6]C[6]N[6])(CH3)(OH)	C(CC[6]O)(H)3	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CCO){2|C<3>,2|O<1>}	123.3250	0.000	1	123.3250	0.000	1	123.3250	0.000	1	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(OCo)	C(CC[6]O)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCO)	C(C[6]C[6]N[6])(CH3)(OCo)	C(CC[6]O)(H)3	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	120.7485	0.735	2	120.7485	0.540	2	120.8320	1.674	8	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(OCu)	C(CC[6]O)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCO)	C(C[6]C[6]N[6])(CH3)(OCu)	C(CC[6]O)(H)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	120.9880	0.000	1	120.9880	0.000	1	120.8320	1.674	8	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(OFe)	C(CC[6]O)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCO)	C(C[6]C[6]N[6])(CH3)(OFe)	C(CC[6]O)(H)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCO){1|H<1>,2|C<3>}	121.2190	0.000	1	121.2190	0.000	1	120.8320	1.674	8	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(OPd)	C(CC[6]O)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO)	C(C[6]C[6]N[6])(CH3)(OPd)	C(CC[6]O)(H)3	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO){1|H<1>,2|C<3>}	119.1080	0.000	2	119.1080	0.000	2	120.8320	1.674	8	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	3:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(ORu)	C(CC[6]O)(H)3	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCO)	C(C[6]C[6]N[6])(CH3)(ORu)	C(CC[6]O)(H)3	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	122.3680	0.574	2	122.3680	0.330	2	120.8320	1.674	8	120.3753	3.138	36	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(OIr)	C(CC[6]O)(H)3	C[6](C[6]C[6]2H)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CH3)(OIr)	C(CC[6]O)(H)3	C[6](C[6]C[6]2H)(C[6]C[6]O)(CCO){1|C<4>,3|C<3>,3|H<1>}	121.8210	0.000	1	121.8210	0.000	1	120.1507	2.530	3	120.1507	2.530	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:1:1:1:	4:3:3:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(OPd)	C(CC[6]O)(H)3	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CH3)(OPd)	C(CC[6]O)(H)3	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCO){1|C<4>,4|H<1>}	119.3155	0.936	2	119.3155	0.875	2	120.1507	2.530	3	120.1507	2.530	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:3:1:1:	3:2:3:	C[6]-3:C-4:N-2:	C-3:C-3:H-1:H-1:	C[6]-3:C[6]-2:C-3:	C(C[6]C[6]2)(CCHH)(NN)	C(CC[6]N)(CNO)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CCN)	C(C[6]C[6]2)(CCHH)(NN)	C(CC[6]N)(CNO)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CCN){1|C<3>,2|H<1>}	122.3600	0.000	1	122.3600	0.000	1	122.3600	0.000	1	122.3600	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:4:1:1:	3:3:3:	C[6]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(OH)	C(CC[6]O)(CCHH)(H)2	C[6](C[6]C[6]O)2(CCO)	C(C[6]C[6]2)(CCHH)(OH)	C(CC[6]O)(CCHH)(H)2	C[6](C[6]C[6]O)2(CCO){1|C<4>,1|O<2>,3|H<1>}	124.9700	0.000	1	124.9700	0.000	1	124.9700	0.000	1	124.9700	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:4:1:1:	4:3:3:	C[6]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CCHH)(OH)	C(CC[6]O)(CCHH)(H)2	C[6](C[5,6]C[5,6,6]C[5,6]H)(C[6]C[5,6]O)(CCO)	C(C[6]C[5,6]C[6])(CCHH)(OH)	C(CC[6]O)(CCHH)(H)2	C[6](C[5,6]C[5,6,6]C[5,6]H)(C[6]C[5,6]O)(CCO){1|C<3>,1|O<2>,6|C<4>}	122.0770	0.000	1	122.0770	0.000	1	122.0770	0.000	1	122.0770	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	3:4:4:1:	4:3:3:	C[6]-3:C-4:O-2:	C-3:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCCH)(OH)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCO)	C(C[6]C[6]2)(CCCH)(OH)	C(CC[6]O)(CH3)2(H)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCO){1|H<1>,2|C<4>,3|C<3>}	124.1390	0.000	1	124.1390	0.000	1	124.1390	0.000	1	124.1390	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:2:	4:3:1:1:	4:4:3:	C[6]-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CCHH)(OSi)	C(CC[6a]CH)(CC[6]O)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(C[6]C[6]2)(CCHH)(OSi)	C(CC[6a]CH)(CC[6]O)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	124.7030	0.000	1	124.7030	0.000	1	124.7030	0.000	1	124.7030	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	2:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[6]-2:C[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(CCO)	C(CC[6]C)(H)3	C[6](N[6]C[3x6])(C[6]O[6]O)(CCC)	C(C[6]C[6]N[6])(CH3)(CCO)	C(CC[6]C)(H)3	C[6](N[6]C[3x6])(C[6]O[6]O)(CCC){2|C<4>}	123.1520	0.000	1	123.1520	0.000	1	123.1520	0.000	1	123.1520	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6,6]-3:C[6]-3:C-3:	C(C[6]C[6,6]C[6])(CH3)(COO)	C(CC[6]C)(H)3	C[6](C[6,6]C[5,6,6]2)(C[6]C[6]O)(CCC)	C(C[6]C[6,6]C[6])(CH3)(COO)	C(CC[6]C)(H)3	C[6](C[6,6]C[5,6,6]2)(C[6]C[6]O)(CCC){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	125.7940	0.000	1	125.7940	0.000	1	125.7940	0.000	1	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C[6](C[6]Si[5,6]H)(C[6]C[6]C)(CCC)	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C[6](C[6]Si[5,6]H)(C[6]C[6]C)(CCC){1|C<3>,3|C<4>}	115.6960	0.000	1	115.6960	0.000	1	118.2157	2.175	7	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(CHH)	C(CC[6]C)(H)3	C[6](C[6]C[6]C)2(CCC)	C(C[6]C[6]2)(CH3)(CHH)	C(CC[6]C)(H)3	C[6](C[6]C[6]C)2(CCC){1|O<1>,1|O<2>,2|H<1>}	117.3920	0.000	1	118.5783	1.075	3	118.2157	2.175	7	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(CHH)	C(CC[6]C)(H)3	C[6](C[6]C[6]C)2(CCC)	C(C[6]C[6]2)(CH3)(CHH)	C(CC[6]C)(H)3	C[6](C[6]C[6]C)2(CCC){2|C<3>,2|C<4>}	119.1715	0.197	2	118.5783	1.075	3	118.2157	2.175	7	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(CHH)	C(CC[6]C)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCC)	C(C[6]C[6]2)(CH3)(CHH)	C(CC[6]C)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCC){1|O<2>,2|C<4>,2|H<1>}	120.1600	0.000	1	120.1600	0.000	1	118.2157	2.175	7	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(CHH)	C(CC[6]C)(H)3	C[6](C[6]C[6]H)(C[6]N[6]C)(CCC)	C(C[6]C[6]2)(CH3)(CHH)	C(CC[6]C)(H)3	C[6](C[6]C[6]H)(C[6]N[6]C)(CCC){1|C<4>,1|S<4>,2|H<1>}	117.9595	0.496	2	117.9595	0.246	2	118.2157	2.175	7	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	S[6]-3:C[6]-3:C-3:	C(C[6]C[6]S[6])(CH3)(CHH)	C(CC[6]C)(H)3	C[6](S[6]C[6a]C[6])(C[6]B[6]H)(CCC)	C(C[6]C[6]S[6])(CH3)(CHH)	C(CC[6]C)(H)3	C[6](S[6]C[6a]C[6])(C[6]B[6]H)(CCC){6|C<3>}	114.9460	0.000	1	114.9460	0.000	1	114.9460	0.000	1	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[5,6]O)(C[6]C[6]O)(CCN)	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[5,6]O)(C[6]C[6]O)(CCN){1|C<4>,1|H<1>,2|C<3>}	123.0850	0.302	3	123.0850	0.091	3	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN)	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN){2|C<3>}	124.0850	0.762	2	124.0850	0.581	2	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN)	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN){1|C<3>,1|C<4>,1|H<1>}	120.5600	0.000	1	120.9694	0.485	5	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN)	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN){1|C<3>,2|H<1>}	121.6140	0.000	1	120.9694	0.485	5	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN)	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN){1|Cl<1>,1|C<3>,1|H<1>}	120.8910	0.818	3	120.9694	0.485	5	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN)	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN){1|C<3>,1|H<1>}	124.3375	0.849	2	124.3375	0.721	2	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6]O)2(CCN)	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6]O)2(CCN){3|C<3>}	124.1390	0.000	1	124.1390	0.000	1	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]N[6]O)2(CCN)	C(C[6]C[6]2)(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]N[6]O)2(CCN){1|C<3>,2|C<4>}	123.1407	0.822	3	123.1407	0.675	3	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NHN)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN)	C(C[6]C[6]2)(CH3)(NHN)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN){2|C<3>}	124.7360	0.000	1	124.7360	0.000	1	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NHN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN)	C(C[6]C[6]2)(CH3)(NHN)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN){1|C<3>,2|H<1>}	123.2440	0.000	1	123.2440	0.000	1	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NHN)	C(CC[6]N)(H)3	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN)	C(C[6]C[6]2)(CH3)(NHN)	C(CC[6]N)(H)3	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN){1|C<3>,1|H<1>}	124.1885	0.305	2	124.1885	0.093	2	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NHN)	C(CC[6]N)(H)3	C[6](C[6]N[6]O)2(CCN)	C(C[6]C[6]2)(CH3)(NHN)	C(CC[6]N)(H)3	C[6](C[6]N[6]O)2(CCN){1|C<3>,2|C<4>}	122.5990	0.000	1	122.5990	0.000	1	123.0221	1.942	21	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(CH3)(NNV)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(N[6]C[6]V)(CCN)	C(C[6]C[6]N[6])(CH3)(NNV)	C(CC[6]N)(H)3	C[6](C[6]C[6]H)(N[6]C[6]V)(CCN){1|C<3>,2|H<1>}	123.0580	0.000	1	123.0580	0.000	1	123.0580	0.000	1	121.7668	7.922	31	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:4:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6,6]-3:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)(CHH)	C(CC[6]C)(H)3	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCC)	C(C[6]C[6,6]C[6])(CH3)(CHH)	C(CC[6]C)(H)3	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCC){1|C<3>,3|C<4>,4|H<1>}	115.5990	0.000	1	115.5990	0.000	1	115.5990	0.000	1	121.6008	4.981	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:4:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(C[6]C[6,6a]C[6])(CH3)(NNV)	C(CC[6]N)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]OV)(CCN)	C(C[6]C[6,6a]C[6])(CH3)(NNV)	C(CC[6]N)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]OV)(CCN){2|H<1>,3|C<3>}	121.9458	0.686	6	121.9458	0.470	6	121.9458	0.470	6	121.6008	4.981	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:4:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:P[6]-4:C-3:	C(C[6]C[6]P[6])(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(P[6]O[6]OO)(CCN)	C(C[6]C[6]P[6])(CH3)(NCH)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(P[6]O[6]OO)(CCN){2|C<3>}	123.1790	0.397	2	123.1790	0.158	2	122.9113	0.294	3	121.6008	4.981	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	3:4:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:P[6]-4:C-3:	C(C[6]C[6]P[6])(CH3)(NHH)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(P[6]O[6]OO)(CCN)	C(C[6]C[6]P[6])(CH3)(NHH)	C(CC[6]N)(H)3	C[6](C[6]C[6,6a]O)(P[6]O[6]OO)(CCN){2|C<3>}	122.3760	0.000	1	122.3760	0.000	1	122.9113	0.294	3	121.6008	4.981	10	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	4:2:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:O[6]-2:C-3:	C(C[6]C[6]O[6])(CH3)(CCO)	C(CC[6]C)(H)3	C[6](C[6]C[6]HH)(O[6]C[6])(CCC)	C(C[6]C[6]O[6])(CH3)(CCO)	C(CC[6]C)(H)3	C[6](C[6]C[6]HH)(O[6]C[6])(CCC){1|C<4>,1|H<1>,2|C<3>}	120.6590	0.000	1	120.3260	0.222	2	120.3260	0.222	2	120.3260	0.222	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	4:2:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:O[6]-2:C-3:	C(C[6]C[6]O[6])(CH3)(CCO)	C(CC[6]C)(H)3	C[6](C[6]C[6]HH)(O[6]C[6])(CCC)	C(C[6]C[6]O[6])(CH3)(CCO)	C(CC[6]C)(H)3	C[6](C[6]C[6]HH)(O[6]C[6])(CCC){1|H<1>,3|C<3>}	119.9930	0.000	1	120.3260	0.222	2	120.3260	0.222	2	120.3260	0.222	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C[6](C[6]C[3,6]CH)(C[6]C[6]H)(CCC)	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C[6](C[6]C[3,6]CH)(C[6]C[6]H)(CCC){2|C<4>,3|H<1>}	116.5690	0.000	1	116.5690	0.000	1	117.2903	0.390	3	117.6950	3.199	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	117.6510	0.000	2	117.6510	0.000	2	117.2903	0.390	3	117.6950	3.199	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	P[6]-4:C[6]-3:C-3:	C(C[6]C[6]P[6])(CH3)(CHH)	C(CC[6]C)(H)3	C[6](P[6]C[6a]2C[6])(C[6]B[6]H)(CCC)	C(C[6]C[6]P[6])(CH3)(CHH)	C(CC[6]C)(H)3	C[6](P[6]C[6a]2C[6])(C[6]B[6]H)(CCC){1|H<1>,2|C<4>,6|C<3>}	115.5010	0.000	1	115.5010	0.000	1	115.5010	0.000	1	117.6950	3.199	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	4:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NCV)	C(CC[6]N)(H)3	C[6](C[6]C[6]OV)(C[6]C[6]H)(CCN)	C(C[6]C[6]2)(CH3)(NCV)	C(CC[6]N)(H)3	C[6](C[6]C[6]OV)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	117.9670	0.000	1	117.9670	0.000	1	119.3990	4.101	2	117.6950	3.199	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	4:3:3:	C[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)(NNV)	C(CC[6]N)(H)3	C[6](C[6]C[6]OV)(C[6]C[6]H)(CCN)	C(C[6]C[6]2)(CH3)(NNV)	C(CC[6]N)(H)3	C[6](C[6]C[6]OV)(C[6]C[6]H)(CCN){1|C<3>,1|C<4>,1|H<1>}	120.8310	0.000	1	120.8310	0.000	1	119.3990	4.101	2	117.6950	3.199	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	4:4:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(CH3)(CCH)	C(CC[6]C)(H)3	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)(CCC)	C(C[6]C[5,6]C[6])(CH3)(CCH)	C(CC[6]C)(H)3	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)(CCC){3|C<3>,3|C<4>}	124.8130	0.000	1	124.8130	0.000	1	124.8130	0.000	1	124.0240	1.245	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:1:1:1:	4:4:3:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)(COO)	C(CC[6]C)(H)3	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)	C(C[6]C[6]2)(CH3)(COO)	C(CC[6]C)(H)3	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC){1|C<3>,1|C<4>,3|H<1>}	123.2350	0.000	1	123.2350	0.000	1	123.2350	0.000	1	124.0240	1.245	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:2:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CHHO)(NIrH)	C(CC[6]N)(OC)(H)2	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(CHHO)(NIrH)	C(CC[6]N)(OC)(H)2	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	120.3150	0.000	1	120.3150	0.000	1	120.3150	0.000	1	120.3150	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:2:1:1:	4:3:3:	C[6]-3:C-4:C-3:	C-3:C-2:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(CHH)	C(CC[6]C)(CC)(H)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(C[6]C[6]2)(CCHH)(CHH)	C(CC[6]C)(CC)(H)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	112.8120	0.000	1	112.8120	0.000	1	112.8120	0.000	1	112.8120	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	2:4:3:	C[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	O[6]-2:C[6]-4:C-3:	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC)	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC){1|H<1>,3|C<3>}	119.8985	0.462	2	119.8985	0.213	2	120.4443	1.000	3	120.4443	1.000	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	2:4:3:	C[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	O[6]-2:C[6]-4:C-3:	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC)	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC){1|H<1>,3|C<3>}	121.5360	0.000	1	121.5360	0.000	1	120.4443	1.000	3	120.4443	1.000	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	3:3:3:	C[6]-3:C-4:N-3:	C[6a]-3:C-3:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CC[6a]HH)(NNiO)	C(C[6a]C[6a]N[6a])(CC[6]N)(H)2	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN)	C(C[6]C[6]N[6])(CC[6a]HH)(NNiO)	C(C[6a]C[6a]N[6a])(CC[6]N)(H)2	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	120.8840	0.267	3	120.8840	0.071	3	120.8840	0.071	3	120.8840	0.071	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	3:4:3:	C[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	N[5,6]-3:C[6]-4:C-3:	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6](N[5,6]C[5,6]S[5])(C[6]C[6]HH)(CCC)	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6](N[5,6]C[5,6]S[5])(C[6]C[6]HH)(CCC){1|H<1>,2|O<1>,4|C<3>}	126.3420	0.000	1	126.3420	0.000	1	126.3420	0.000	1	126.3420	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	4:2:3:	C[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:O[6]-2:C-3:	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCC)	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCC){1|H<1>,3|C<3>}	120.6990	0.499	2	120.6990	0.249	2	120.6990	0.249	2	120.6990	0.249	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	4:3:3:	C[6]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(CHH)	C(CC[6a]C)(CC[6]C)(H)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(C[6]C[6]2)(CCHH)(CHH)	C(CC[6a]C)(CC[6]C)(H)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	115.4950	0.000	1	115.4950	0.000	1	115.4950	0.000	1	115.8977	1.714	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	4:3:3:	C[6]-3:C-4:C-3:	C[5a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC[5a]HH)(CHH)	C(C[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(C[6]C[6]2)(CC[5a]HH)(CHH)	C(C[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	115.0990	0.000	1	115.0990	0.000	1	115.0990	0.000	1	115.8977	1.714	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	4:3:3:	C[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCC)	C(C[6]C[6]2)(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCC){1|C<4>,2|C<3>,2|H<1>}	116.7830	0.177	2	116.7830	0.031	2	116.7830	0.031	2	115.8977	1.714	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	4:3:3:	C[6]-3:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CN[5]HH)(CHH)	C(N[5]C[5,6a]C[5])(CC[6]C)(H)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(C[6]C[6]2)(CN[5]HH)(CHH)	C(N[5]C[5,6a]C[5])(CC[6]C)(H)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	113.8800	0.000	1	113.8800	0.000	1	113.8800	0.000	1	115.8977	1.714	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	4:3:3:	C[6]-3:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CN[5a]HH)(CHH)	C(N[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(C[6]C[6]2)(CN[5a]HH)(CHH)	C(N[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	117.3460	0.000	1	117.3460	0.000	1	117.3460	0.000	1	115.8977	1.714	6	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:3:1:1:	4:4:3:	C[6]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CHHN)(CCH)	C(NC[6a]S)(CC[6]C)(H)2	C[6](C[6]C[6]HH)2(CCC)	C(C[6]C[6]2)(CHHN)(CCH)	C(NC[6a]S)(CC[6]C)(H)2	C[6](C[6]C[6]HH)2(CCC){1|C<4>,4|H<1>}	119.2160	0.000	1	119.2160	0.000	1	119.2160	0.000	1	119.2160	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:4:1:1:	3:3:3:	C[6]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(CCH)	C(CC[6]C)(CHHO)(H)2	C[6](C[6]C[6]H)2(CCC)	C(C[6]C[6]2)(CCHH)(CCH)	C(CC[6]C)(CHHO)(H)2	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|H<1>}	120.5430	0.000	1	120.5430	0.000	1	120.5430	0.000	1	115.7547	17.209	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:3:	3:4:1:1:	3:3:3:	C[6]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	N[6]-3:N[6]-3:C-3:	C(C[6]N[6]2)(CCHH)(CCC)	C(CC[6]C)(CCHH)(H)2	C[6](N[6]C[6]C)(N[6]C[6]H)(CCC)	C(C[6]N[6]2)(CCHH)(CCC)	C(CC[6]C)(CCHH)(H)2	C[6](N[6]C[6]C)(N[6]C[6]H)(CCC){1|C<4>,4|H<1>}	113.3605	0.163	2	113.3605	0.027	2	113.3605	0.027	2	115.7547	17.209	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	2:4:3:	C[6]-3:P[6]-4:C-4:	C-3:H-1:H-1:H-1:	O[6]-2:C[6]-4:C-3:	C(C[6]C[6]O[6])(P[6]O[6]2O)(CH3)	C(CC[6]P[6])(H)3	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CP[6]C)	C(C[6]C[6]O[6])(P[6]O[6]2O)(CH3)	C(CC[6]P[6])(H)3	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CP[6]C){1|H<1>,1|O<2>,2|C<3>}	121.7920	0.000	1	121.7920	0.000	1	121.7920	0.000	1	121.9540	0.052	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	2:4:3:	C[6]-3:P[6]-4:C-4:	C-3:H-1:H-1:H-1:	S[6]-2:C[6]-4:C-3:	C(C[6]C[6]S[6])(P[6]O[6]2O)(CH3)	C(CC[6]P[6])(H)3	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CP[6]C)	C(C[6]C[6]S[6])(P[6]O[6]2O)(CH3)	C(CC[6]P[6])(H)3	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CP[6]C){1|H<1>,1|O<2>,2|C<3>}	122.1160	0.000	1	122.1160	0.000	1	122.1160	0.000	1	121.9540	0.052	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:2:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	S[6]-3:S[6]-2:C-3:	C(C[6]S[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](S[6]C[6]O)(S[6]C[6])(CCC)	C(C[6]S[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](S[6]C[6]O)(S[6]C[6])(CCC){2|H<1>,3|C<4>}	123.3280	1.058	2	123.3280	1.119	2	123.3280	1.119	2	123.3280	1.119	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6,6a]-3:N[6]-3:C-3:	C(C[6]C[6,6a]N[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[6,6a]N[6,6a]N[6a])(N[6]C[6]H)(CCC)	C(C[6]C[6,6a]N[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[6,6a]N[6,6a]N[6a])(N[6]C[6]H)(CCC){1|C<4>,1|O<1>,2|C<3>}	122.7455	1.463	2	122.7455	2.140	2	122.7455	2.140	2	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[6]C)(H)3	C[6](C[6]O[6]O)2(CCC)	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[6]C)(H)3	C[6](C[6]O[6]O)2(CCC){1|C<4>}	122.2650	0.000	1	122.2650	0.000	1	118.6836	65.607	25	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[5,6]C)(C[6]C[6]O)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[5,6]C)(C[6]C[6]O)(CCC){2|C<4>,3|H<1>}	123.2820	2.140	2	123.2638	2.816	4	118.6836	65.607	25	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[5,6]C)(C[6]C[6]O)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[5,6]C)(C[6]C[6]O)(CCC){2|H<1>,3|C<4>}	123.2455	1.966	2	123.2638	2.816	4	118.6836	65.607	25	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[5,6]C[6a])(C[6]C[6]O)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[5,6]C[6a])(C[6]C[6]O)(CCC){2|C<3>,2|C<4>,2|H<1>}	123.8330	1.959	2	123.8330	3.836	2	118.6836	65.607	25	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]C)2(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]C)2(CCC){1|C<4>,2|C<3>}	123.5725	1.485	4	123.3485	1.134	8	118.6836	65.607	25	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]C)2(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]C)2(CCC){2|C<3>,2|C<4>}	123.1245	0.554	4	123.3485	1.134	8	118.6836	65.607	25	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]H)2(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]H)2(CCC){1|C<3>,1|C<4>}	108.0976	8.845	4	108.7554	56.073	8	118.6836	65.607	25	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]H)2(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]H)2(CCC){1|C<4>,2|C<3>}	103.5955	4.306	2	108.7554	56.073	8	118.6836	65.607	25	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]H)2(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|H<1>}	115.2310	0.636	2	108.7554	56.073	8	118.6836	65.607	25	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]N[6]O)2(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]N[6]O)2(CCC){1|C<3>,2|H<1>}	123.6365	0.605	2	123.6365	0.366	2	118.6836	65.607	25	118.9845	61.818	27	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:2:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:O[6]-2:C-3:	C(C[6]C[6]O[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]HP)(O[6]C[6,6])(CCC)	C(C[6]C[6]O[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]HP)(O[6]C[6,6])(CCC){1|C<3>,1|C<4>,2|H<1>}	122.3610	0.956	2	122.3610	0.914	2	122.3610	0.914	2	122.3610	0.914	2	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[3,6]-4:C[6]-3:C-3:	C(C[6]C[3,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[3,6]C[5,6]C[3]O[3])(C[6]C[6]O)(CCC)	C(C[6]C[3,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[3,6]C[5,6]C[3]O[3])(C[6]C[6]O)(CCC){3|H<1>,4|C<4>}	123.2635	0.248	2	123.2635	0.062	2	123.2635	0.062	2	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2)(CCC)	C(C[6]C[5,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2)(CCC){1|N<3>,1|O<1>,2|H<1>,5|C<4>}	123.7430	1.359	4	123.6020	1.255	6	123.3999	0.957	10	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2)(CCC)	C(C[6]C[5,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2)(CCC){1|N<3>,1|O<2>,4|C<4>,4|H<1>}	123.3200	0.706	2	123.6020	1.255	6	123.3999	0.957	10	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-3:C-3:	C(C[6]C[5,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CCC)	C(C[6]C[5,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CCC){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	123.0968	0.758	4	123.0968	0.575	4	123.3999	0.957	10	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-3:C-3:	C(C[6]C[6,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]2)(CCC)	C(C[6]C[6,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]2)(CCC){1|N<3>,1|O<1>,3|H<1>,4|C<4>}	123.3510	0.591	2	123.3510	0.349	2	123.6873	0.738	4	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-3:C-3:	C(C[6]C[6,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CCC)	C(C[6]C[6,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CCC){1|C<4>,1|N<3>,6|H<1>}	124.0235	1.189	2	124.0235	1.413	2	123.6873	0.738	4	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCC){2|C<4>,3|H<1>}	123.2310	2.901	2	123.2310	8.413	2	123.8386	2.554	12	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6,6]HO)(C[6]C[6]O)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6,6]HO)(C[6]C[6]O)(CCC){1|C<3>,1|H<1>,2|C<4>}	123.3575	0.359	2	123.3575	0.129	2	123.8386	2.554	12	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]H)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]H)(CCC){5|C<3>}	123.3265	0.011	2	123.3265	0.000	2	123.8386	2.554	12	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCC){3|C<3>}	124.7150	2.148	4	124.7150	4.615	4	123.8386	2.554	12	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:3:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]C)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]C)(CCC){2|C<3>,3|C<4>}	123.6865	0.930	2	123.6865	0.865	2	123.8386	2.554	12	123.6192	1.493	28	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:4:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[3,6]-4:C[6]-4:C-3:	C(C[6]C[3,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[3,6]C[3,6]C[3]H)(C[6]O[6]CH)(CCC)	C(C[6]C[3,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[3,6]C[3,6]C[3]H)(C[6]O[6]CH)(CCC){1|C<4>,3|H<1>}	122.8125	1.068	2	122.8125	1.142	2	122.8125	1.142	2	123.6143	1.621	18	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:4:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[5,6]C[3x6]C[5]O[5])(C[6]C[6]HH)(CCC)	C(C[6]C[5,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[5,6]C[3x6]C[5]O[5])(C[6]C[6]HH)(CCC){1|C<3>,4|C<4>,4|H<1>}	124.7820	3.111	2	124.7820	9.680	2	124.7820	9.680	2	123.6143	1.621	18	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:4:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)	C(C[6]C[6,6]C[6])(CH3)2	C(CC[6]C)(H)3	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC){1|C<3>,2|C<4>,4|H<1>}	123.8520	1.773	2	123.8520	3.145	2	123.8520	3.145	2	123.6143	1.621	18	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:4:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[6]C)(H)3	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCC)	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[6]C)(H)3	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCC){1|O<2>,2|C<4>,5|H<1>}	123.8920	0.000	1	123.8920	0.000	1	123.9548	0.232	9	123.6143	1.621	18	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:4:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC){2|C<4>,3|H<1>}	124.0998	0.334	4	124.0998	0.112	4	123.9548	0.232	9	123.6143	1.621	18	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:4:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC){1|C<3>,1|C<4>,3|H<1>}	124.1890	0.683	2	123.8255	0.456	4	123.9548	0.232	9	123.6143	1.621	18	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:4:3:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC){1|O<2>,4|H<1>}	123.4620	0.610	2	123.8255	0.456	4	123.9548	0.232	9	123.6143	1.621	18	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:4:3:	C[6]-3:C[5]-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C(CC[5]C[6])(H)3	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C(CC[5]C[6])(H)3	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C){1|O<2>,2|C<4>,5|H<1>}	122.6500	0.000	1	122.1907	0.246	3	122.1907	0.246	3	123.6143	1.621	18	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:1:1:1:	4:4:3:	C[6]-3:C[5]-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C(CC[5]C[6])(H)3	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)	C(C[6]C[5,6]C[6])(C[5]C[5]2H)(CH3)	C(CC[5]C[6])(H)3	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C){2|C<4>,6|H<1>}	121.9610	0.419	2	122.1907	0.246	3	122.1907	0.246	3	123.6143	1.621	18	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	3:3:1:1:	3:3:3:	C[6]-3:C-4:P-4:	C[6a]-3:C-3:H-1:H-1:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(CC[6a]HH)(PRuCC)	C(C[6a]C[6a]N[6a])(CC[6]P)(H)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCP)	C(C[6]C[6]N[6])(CC[6a]HH)(PRuCC)	C(C[6a]C[6a]N[6a])(CC[6]P)(H)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCP){1|C<3>,1|C<4>,1|H<1>}	119.8500	0.000	1	119.8500	0.000	1	119.8500	0.000	1	119.8500	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	4:3:1:1:	3:3:3:	C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[6a]2H)(CC[6]C)(H)2	C[6](C[6]O[6]O)2(CCC)	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[6a]2H)(CC[6]C)(H)2	C[6](C[6]O[6]O)2(CCC){1|C<4>}	123.5660	0.000	1	123.5660	0.000	1	123.5660	0.000	1	123.5660	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	3:4:4:	4:3:1:1:	4:4:3:	C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[5]HO)(CC[6]C)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCC)	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[5]HO)(CC[6]C)(H)2	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCC){1|O<2>,2|C<4>,5|H<1>}	122.7210	0.000	1	122.7210	0.000	1	122.7210	0.000	1	122.7210	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	4:3:4:	3:1:1:1:	3:3:3:	C[5]-4:C[6]-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(C[5]C[5]2Fe)(C[6]C[6]2)(CH3)	C(CC[5]C[6])(H)3	C[6](C[6]O[6]O)2(CC[5]C)	C(C[5]C[5]2Fe)(C[6]C[6]2)(CH3)	C(CC[5]C[6])(H)3	C[6](C[6]O[6]O)2(CC[5]C){1|C<4>}	122.2520	0.000	1	122.2520	0.000	1	122.2520	0.000	1	122.2520	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	4:3:4:	3:1:1:1:	4:3:3:	C[6]-4:C[6]-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	C(CC[6]2)(H)3	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6]C)	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	C(CC[6]2)(H)3	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6]C){1|O<1>,1|O<2>,2|C<4>}	121.9737	0.076	3	121.9737	0.006	3	121.9737	0.006	3	121.9737	0.006	3	120.8703	9.740	1559	120.9126	9.972	1577
930	490	762	0:SP2_SP2_SP3	C	C	C[6]	5:3:4:	3:4:4:4:	3:3:3:	P[5,5]-5:C[6]-3:C-4:	C-3:C-4:C-4:C-4:	N[6]-3:N[6]-3:C-3:	C(P[5,5]O[5]4)(C[6]N[6]2)(CC3)	C(CP[5,5]C[6])(CH3)3	C[6](N[6]C[6a]C[6])2(CP[5,5]C)	C(P[5,5]O[5]4)(C[6]N[6]2)(CC3)	C(CP[5,5]C[6])(CH3)3	C[6](N[6]C[6a]C[6])2(CP[5,5]C){1|C<4>,2|O<1>,4|C<3>}	123.3870	0.000	1	123.3870	0.000	1	123.3870	0.000	1	123.3870	0.000	1	120.8703	9.740	1559	120.9126	9.972	1577
930	490	770	0:SP2_SP2_SP3	C	C	B	3:3:4:	3:1:1:1:	3:3:3:	B-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(BC[6a]2)(CN[6]H)(CH3)	C(CBC)(H)3	B(C[6a]C[6a]2)2(CCC)	C(BC[6a]2)(CN[6]H)(CH3)	C(CBC)(H)3	B(C[6a]C[6a]2)2(CCC)	120.4690	0.352	2	120.4690	0.124	2	120.4690	0.124	2	120.4690	0.124	2	117.1663	5.456	11	117.1663	5.456	11
930	490	770	0:SP2_SP2_SP3	C	C	B	3:4:3:	3:1:1:1:	3:3:2:	B-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(BC[6a]O)(CH3)(CCC)	C(CBC)(H)3	B(C[6a]C[6a]2)(CCC)(OC)	C(BC[6a]O)(CH3)(CCC)	C(CBC)(H)3	B(C[6a]C[6a]2)(CCC)(OC)	118.2067	0.601	4	118.2067	0.361	4	118.2067	0.361	4	118.2067	0.361	4	117.1663	5.456	11	117.1663	5.456	11
930	490	770	0:SP2_SP2_SP3	C	C	B	3:4:3:	3:1:1:1:	4:3:3:	B-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:N-3:	C(BC[5]N)(CH3)(CBC)	C(CBC)(H)3	B(C[5]C[5]2Fe)(CCC)(NCC)	C(BC[5]N)(CH3)(CBC)	C(CBC)(H)3	B(C[5]C[5]2Fe)(CCC)(NCC)	116.0550	0.000	1	116.0550	0.000	1	116.0550	0.000	1	115.6163	0.156	3	117.1663	5.456	11	117.1663	5.456	11
930	490	770	0:SP2_SP2_SP3	C	C	B	3:4:3:	3:1:1:1:	4:3:3:	B-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:N-3:	C(BC[6]N)(CH3)(CBC)	C(CBC)(H)3	B(C[6]C[6]2V)(CCC)(NCC)	C(BC[6]N)(CH3)(CBC)	C(CBC)(H)3	B(C[6]C[6]2V)(CCC)(NCC)	115.3970	0.156	2	115.3970	0.024	2	115.3970	0.024	2	115.6163	0.156	3	117.1663	5.456	11	117.1663	5.456	11
930	490	770	0:SP2_SP2_SP3	C	C	B	3:4:3:	3:2:1:1:	3:2:2:	C-3:C-4:B-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-2:	C(CC[6a]H)(CHHO)(BOO)	C(CBC)(OH)(H)2	B(CCC)(OH)2	C(CC[6a]H)(CHHO)(BOO)	C(CBC)(OH)(H)2	B(CCC)(OH)2	113.4090	0.000	1	113.4090	0.000	1	113.4090	0.000	1	113.4090	0.000	1	117.1663	5.456	11	117.1663	5.456	11
930	490	770	0:SP2_SP2_SP3	C	C	B	3:4:3:	4:3:1:1:	3:3:2:	B-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-2:	C(BC[6a]O)(CCHH)(CCC)	C(CH3)(CBC)(H)2	B(C[6a]C[6a]2)(CCC)(OC)	C(BC[6a]O)(CCHH)(CCC)	C(CH3)(CBC)(H)2	B(C[6a]C[6a]2)(CCC)(OC)	114.8060	0.000	1	114.8060	0.000	1	114.8060	0.000	1	114.8060	0.000	1	117.1663	5.456	11	117.1663	5.456	11
930	490	778	0:SP2_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:2:4:	3:4:4:4:	6:6:6:6:3:	C[3x3,4,3x5,14x6]-5:N-2:C-4:	C-3:C-4:C-4:C-4:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(CC3)	C(CC[3x3,4,3x5,14x6]N)(CH3)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCN)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(CC3)	C(CC[3x3,4,3x5,14x6]N)(CH3)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCN){1|B<6>,1|P<3>,5|H<1>}	119.8021	0.414	8	119.8021	0.172	8	119.8021	0.172	8	119.8021	0.172	8	119.2285	0.887	13	119.2285	0.887	13
930	490	778	0:SP2_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:3:4:	3:4:1:1:	6:6:6:6:3:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	C-3:C-4:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C(CC[3x3,4,3x5,14x6]C[4])(CCHH)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]C)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C(CC[3x3,4,3x5,14x6]C[4])(CCHH)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]C){1|B<6>,1|C<4>,5|H<1>}	118.6735	0.595	2	118.6735	0.354	2	118.2142	0.806	4	118.2142	0.806	4	119.2285	0.887	13	119.2285	0.887	13
930	490	778	0:SP2_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:3:4:	3:4:1:1:	6:6:6:6:3:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	C-3:C-4:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C(CC[3x3,4,3x5,14x6]C[4])(CC[6a]HH)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]C)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C(CC[3x3,4,3x5,14x6]C[4])(CC[6a]HH)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]C){1|B<6>,1|C<4>,5|H<1>}	117.7550	1.105	2	117.7550	1.220	2	118.2142	0.806	4	118.2142	0.806	4	119.2285	0.887	13	119.2285	0.887	13
930	490	778	0:SP2_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:3:	3:4:1:1:	6:6:6:6:3:	C[3x3,4,3x5,14x6]-5:C-4:C-3:	C-3:C-4:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(CZrP)	C(CC[3x3,4,3x5,14x6]C)(CCHH)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(CZrP)	C(CC[3x3,4,3x5,14x6]C)(CCHH)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCC){1|Zr<13>,1|B<6>,5|H<1>}	118.6960	0.000	1	118.6960	0.000	1	118.6960	0.000	1	118.6960	0.000	1	119.2285	0.887	13	119.2285	0.887	13
930	490	786	0:SP2_SP3_SP3	C	C	B[5,5]	4:3:4:	3:1:1:1:	4:2:2:3:	B[5,5]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C(B[5,5]N[5,5]O[5]2)(CBrH)(CH3)	C(CB[5,5]C)(H)3	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCC)	C(B[5,5]N[5,5]O[5]2)(CBrH)(CH3)	C(CB[5,5]C)(H)3	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCC){2|O<1>,4|H<1>}	119.0740	0.000	1	119.0740	0.000	1	119.0740	0.000	1	119.0740	0.000	1	118.7272	2.794	8	118.7272	2.794	8
930	490	786	0:SP2_SP3_SP3	C	C	B[5,5]	4:4:1:	3:4:1:1:	4:2:2:3:	B[5,5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C(B[5,5]N[5,5]O[5]2)(CCHH)(O)	C(CB[5,5]O)(CC[6]HH)(H)2	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCO)	C(B[5,5]N[5,5]O[5]2)(CCHH)(O)	C(CB[5,5]O)(CC[6]HH)(H)2	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCO){2|O<1>,4|H<1>}	120.2177	1.602	3	120.2177	2.568	3	120.2177	2.568	3	120.2177	2.568	3	118.7272	2.794	8	118.7272	2.794	8
930	490	786	0:SP2_SP3_SP3	C	C	B[5,5]	4:4:3:	3:1:1:1:	4:2:2:3:	B[5,5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C(B[5,5]N[5,5]O[5]2)(CH3)(CCH)	C(CB[5,5]C)(H)3	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCC)	C(B[5,5]N[5,5]O[5]2)(CH3)(CCH)	C(CB[5,5]C)(H)3	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCC){2|C<3>,6|H<1>}	117.5228	0.783	4	117.5228	0.613	4	117.5228	0.613	4	117.5228	0.613	4	118.7272	2.794	8	118.7272	2.794	8
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	2:4:1:	3:4:4:4:	3:	N-2:C-4:Cl-1:	C-3:C-4:C-4:C-4:	C-3:	C(NC[6a])(CC3)(Cl)	C(CClN)(CH3)3	Cl(CCN)	C(NC[6a])(CC3)(Cl)	C(CClN)(CH3)3	Cl(CCN)	114.2610	0.544	2	114.2610	0.296	2	114.2610	0.296	2	114.2610	0.296	2	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	3:4:1:	3:1:1:1:	3:	C-3:C-4:Cl-1:	C-3:F-1:F-1:F-1:	C-3:	C(CC[3]H)(CF3)(Cl)	C(CClC)(F)3	Cl(CCC)	C(CC[3]H)(CF3)(Cl)	C(CClC)(F)3	Cl(CCC)	112.6201	0.372	9	112.6201	0.138	9	112.4060	0.372	11	112.7443	0.741	15	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	3:4:1:	3:1:1:1:	3:	C-3:C-4:Cl-1:	C-3:F-1:F-1:F-1:	C-3:	C(CC[6a]H)(CF3)(Cl)	C(CClC)(F)3	Cl(CCC)	C(CC[6a]H)(CF3)(Cl)	C(CClC)(F)3	Cl(CCC)	111.4425	0.590	2	111.4425	0.349	2	112.4060	0.372	11	112.7443	0.741	15	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	3:4:1:	3:1:1:1:	3:	C-3:C-4:Cl-1:	C-3:H-1:H-1:H-1:	C-3:	C(CClO)(CH3)(Cl)	C(CClC)(H)3	Cl(CCC)	C(CClO)(CH3)(Cl)	C(CClC)(H)3	Cl(CCC)	114.7700	0.000	1	114.7700	0.000	1	114.7700	0.000	1	112.7443	0.741	15	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:Cl-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[4,5]C[5])(CH3)(Cl)	C(CC[5]Cl)(H)3	Cl(CC[5]C)	C(C[5]C[4,5]C[5])(CH3)(Cl)	C(CC[5]Cl)(H)3	Cl(CC[5]C)	113.7720	0.000	1	113.7720	0.000	1	113.3093	0.162	3	112.7443	0.741	15	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:Cl-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]2)(CH3)(Cl)	C(CC[5]Cl)(H)3	Cl(CC[5]C)	C(C[5]C[5]2)(CH3)(Cl)	C(CC[5]Cl)(H)3	Cl(CC[5]C)	113.0780	0.061	2	113.0780	0.004	2	113.3093	0.162	3	112.7443	0.741	15	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	3:4:1:	3:3:1:1:	3:	C-3:C-4:Cl-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[6a]O)(CCHH)(Cl)	C(CClC)(CCH)(H)2	Cl(CCC)	C(CC[6a]O)(CCHH)(Cl)	C(CClC)(CCH)(H)2	Cl(CCC)	113.2620	0.619	2	113.2620	0.384	2	113.2620	0.384	2	113.1922	0.223	5	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	3:4:1:	3:3:1:1:	3:	C-3:C-4:Cl-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(Cl)	C(CClC)(NCH)(H)2	Cl(CCC)	C(CC[6a]H)(CHHN)(Cl)	C(CClC)(NCH)(H)2	Cl(CCC)	113.1457	0.496	3	113.1457	0.246	3	113.1457	0.246	3	113.1922	0.223	5	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	3:4:1:	3:4:1:1:	3:	C[3]-3:C-4:Cl-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[3]C[3]2)(CCHH)(Cl)	C(CC[3]Cl)(CCHH)(H)2	Cl(CC[3]C)	C(C[3]C[3]2)(CCHH)(Cl)	C(CC[3]Cl)(CCHH)(H)2	Cl(CC[3]C)	112.7195	0.344	2	112.7195	0.119	2	112.7195	0.119	2	113.8940	4.198	3	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	3:4:1:	3:4:1:1:	3:	C[4]-3:C-4:Cl-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[4]C[4]2)(CCHH)(Cl)	C(CC[4]Cl)(CCHH)(H)2	Cl(CC[4]C)	C(C[4]C[4]2)(CCHH)(Cl)	C(CC[4]Cl)(CCHH)(H)2	Cl(CC[4]C)	116.2430	0.000	1	116.2430	0.000	1	116.2430	0.000	1	113.8940	4.198	3	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	3:4:1:	4:3:1:1:	3:	C[4]-3:C-4:Cl-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[4]C[4]2)(CCHH)(Cl)	C(CC[6a]HH)(CC[4]Cl)(H)2	Cl(CC[4]C)	C(C[4]C[4]2)(CCHH)(Cl)	C(CC[6a]HH)(CC[4]Cl)(H)2	Cl(CC[4]C)	114.7040	0.000	1	114.7040	0.000	1	114.7040	0.000	1	114.7040	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:1:1:	3:1:1:1:	3:	C-4:Cl-1:H-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(Cl)(H)	C(CClH)(Cl)(H)2	Cl(CCH)	C(CClHH)(Cl)(H)	C(CClH)(Cl)(H)2	Cl(CCH)	136.0730	0.000	1	136.0730	0.000	1	136.0730	0.000	1	136.0730	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:1:1:	3:2:1:1:	3:	C-4:Cl-1:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(Cl)(H)	C(CClH)(OC)(H)2	Cl(CCH)	C(CHHO)(Cl)(H)	C(CClH)(OC)(H)2	Cl(CCH)	108.9290	0.000	1	108.9290	0.000	1	108.9290	0.000	1	108.9290	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:1:1:	3:3:1:1:	3:	C-4:Cl-1:F-1:	C-3:S-3:F-1:F-1:	C-3:	C(CFFS)(Cl)(F)	C(CClF)(SNO)(F)2	Cl(CCF)	C(CFFS)(Cl)(F)	C(CClF)(SNO)(F)2	Cl(CCF)	112.0080	0.000	1	112.0080	0.000	1	112.0080	0.000	1	112.0080	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:1:1:	4:3:1:1:	3:	C-4:Cl-1:H-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(Cl)(H)	C(CClHH)(CClH)(Cl)(H)	Cl(CCH)	C(CClCH)(Cl)(H)	C(CClHH)(CClH)(Cl)(H)	Cl(CCH)	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:1:1:	4:4:3:1:	3:	C-4:Cl-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(Cl)(O)	C(CC[6a]HH)(NCCH)(CClO)(H)	Cl(CCO)	C(CCHN)(Cl)(O)	C(CC[6a]HH)(NCCH)(CClO)(H)	Cl(CCO)	113.8790	0.000	1	113.8790	0.000	1	113.8790	0.000	1	113.8790	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:2:1:	3:1:1:1:	3:	C-4:N-2:Cl-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(NN)(Cl)	C(CClN)(F)3	Cl(CCN)	C(CF3)(NN)(Cl)	C(CClN)(F)3	Cl(CCN)	115.4090	0.000	1	115.4090	0.000	1	115.4090	0.000	1	115.4090	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:2:1:	3:3:4:1:	3:	C-4:N-2:Cl-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(CC[6a]CH)(NO)(Cl)	C(C[6a]C[6a]2)(CClN)(CF3)(H)	Cl(CCN)	C(CC[6a]CH)(NO)(Cl)	C(C[6a]C[6a]2)(CClN)(CF3)(H)	Cl(CCN)	115.5040	0.000	1	115.5040	0.000	1	115.5040	0.000	1	115.5040	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:2:1:	3:4:2:1:	3:	C-4:N-2:Cl-1:	C-3:C-4:O-2:H-1:	C-3:	C(CCHO)(NO)(Cl)	C(CClN)(CH3)(OC)(H)	Cl(CCN)	C(CCHO)(NO)(Cl)	C(CClN)(CH3)(OC)(H)	Cl(CCN)	116.6130	0.000	1	116.6130	0.000	1	116.6130	0.000	1	116.6130	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:2:1:1:	3:	C-4:C-3:Cl-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CTeH)(Cl)	C(CClC)(OTe)(H)2	Cl(CCC)	C(CHHO)(CTeH)(Cl)	C(CClC)(OTe)(H)2	Cl(CCC)	116.5800	0.000	1	116.5800	0.000	1	116.5800	0.000	1	116.5800	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:1:1:	3:	C-4:C-3:Cl-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(Cl)	C(CClC)(COO)(H)2	Cl(CCC)	C(CCHH)(CCH)(Cl)	C(CClC)(COO)(H)2	Cl(CCC)	114.9910	0.000	1	114.9910	0.000	1	114.9910	0.000	1	113.3590	3.725	5	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:1:1:	3:	C-4:C-3:Cl-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCH)(Cl)	C(C[6a]C[6a]2)(CClC)(H)2	Cl(CCC)	C(CC[6a]HH)(CCH)(Cl)	C(C[6a]C[6a]2)(CClC)(H)2	Cl(CCC)	114.2170	0.000	1	114.2170	0.000	1	114.2170	0.000	1	113.3590	3.725	5	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:1:1:	3:	C-4:C-3:Cl-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(Cl)	C(NC[6a]C)(CClC)(H)2	Cl(CCC)	C(CHHN)(CCH)(Cl)	C(NC[6a]C)(CClC)(H)2	Cl(CCC)	111.2750	0.000	2	111.2750	0.000	2	111.2750	0.000	2	113.3590	3.725	5	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:1:1:	3:	C-4:C-3:Cl-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CClC)(Cl)	C(N[5]C[5]2)(CClC)(H)2	Cl(CCC)	C(CN[5]HH)(CClC)(Cl)	C(N[5]C[5]2)(CClC)(H)2	Cl(CCC)	115.0370	0.000	1	115.0370	0.000	1	115.0370	0.000	1	113.3590	3.725	5	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:2:1:	3:	C-4:C-3:Cl-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CCH)(Cl)	C(C[6a]C[6a]2)(CClC)(OSi)(H)	Cl(CCC)	C(CC[6a]HO)(CCH)(Cl)	C(C[6a]C[6a]2)(CClC)(OSi)(H)	Cl(CCC)	114.7780	0.000	1	114.7780	0.000	1	116.5763	2.681	7	116.5763	2.681	7	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:2:1:	3:	C-4:C-3:Cl-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(OC)(H)	Cl(CCC)	C(CC[6a]HO)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(OC)(H)	Cl(CCC)	116.8760	1.569	6	116.8760	2.463	6	116.5763	2.681	7	116.5763	2.681	7	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:3:1:	3:	C-4:C-3:Cl-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(Cl)	C(CClC)(CCH)(COO)(H)	Cl(CCC)	C(CCCH)(CCH)(Cl)	C(CClC)(CCH)(COO)(H)	Cl(CCC)	115.7510	0.209	2	115.7510	0.044	2	115.7510	0.044	2	115.3907	2.552	7	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:3:1:	3:	C-4:C-3:Cl-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	Cl(CCC)	C(CC[6a]HN)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	Cl(CCC)	117.4570	0.000	1	117.4570	0.000	1	117.4570	0.000	1	115.3907	2.552	7	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:3:1:	3:	C-4:C-3:Cl-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CClC)(Cl)	C(C[6a]C[6a]2)2(CClC)(H)	Cl(CCC)	C(CC[6a]2H)(CClC)(Cl)	C(C[6a]C[6a]2)2(CClC)(H)	Cl(CCC)	115.4853	0.801	3	115.4853	0.642	3	115.4853	0.642	3	115.3907	2.552	7	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:3:1:	3:	C-4:C-3:Cl-1:	N[5]-3:C-3:N-3:H-1:	C-3:	C(CN[5]HN)(CHH)(Cl)	C(N[5]C[5]2)(CClC)(NCS)(H)	Cl(CCC)	C(CN[5]HN)(CHH)(Cl)	C(N[5]C[5]2)(CClC)(NCS)(H)	Cl(CCC)	112.3200	0.000	1	112.3200	0.000	1	112.3200	0.000	1	115.3907	2.552	7	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:3:3:2:	3:	C-4:C-3:Cl-1:	C[6a]-3:C-3:N-3:C-2:	C-3:	C(CC[6a]CN)(CClH)(Cl)	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	Cl(CCC)	C(CC[6a]CN)(CClH)(Cl)	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	Cl(CCC)	113.8370	0.000	1	113.8370	0.000	1	113.8370	0.000	1	113.8370	0.000	1	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	3:4:1:1:	3:	C-4:C-3:Cl-1:	C-3:C-4:H-1:H-1:	C-3:	C(CCHH)(CCC)(Cl)	C(CClC)(CH3)(H)2	Cl(CCC)	C(CCHH)(CCC)(Cl)	C(CClC)(CH3)(H)2	Cl(CCC)	112.4295	0.097	2	112.4295	0.009	2	112.4295	0.009	2	112.4295	0.009	2	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	4:3:1:1:	3:	C-4:C-3:Cl-1:	C-4:C-3:Cl-1:Cl-1:	C-3:	C(CCl2C)(CCl2)(Cl)	C(CCl2C)(CClC)(Cl)2	Cl(CCC)	C(CCl2C)(CCl2)(Cl)	C(CCl2C)(CClC)(Cl)2	Cl(CCC)	115.6545	0.844	2	115.6545	0.712	2	115.6545	0.712	2	114.4247	1.187	11	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	4:3:1:1:	3:	C-4:C-3:Cl-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CCH)(Cl)	C(CCFF)(CClC)(F)2	Cl(CCC)	C(CCFF)(CCH)(Cl)	C(CCFF)(CClC)(F)2	Cl(CCC)	114.2710	0.000	1	114.2710	0.000	1	114.2710	0.000	1	114.4247	1.187	11	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	4:3:1:1:	3:	C-4:C-3:Cl-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCI)(Cl)	C(CCHH)(CClC)(H)2	Cl(CCC)	C(CCHH)(CCI)(Cl)	C(CCHH)(CClC)(H)2	Cl(CCC)	112.4860	0.000	1	112.4860	0.000	1	113.0335	0.600	2	114.4247	1.187	11	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	4:3:1:1:	3:	C-4:C-3:Cl-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHI)(Cl)	C(CCCH)(CClC)(H)2	Cl(CCC)	C(CCHH)(CHI)(Cl)	C(CCCH)(CClC)(H)2	Cl(CCC)	113.5810	0.000	1	113.5810	0.000	1	113.0335	0.600	2	114.4247	1.187	11	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	4:3:1:1:	3:	C-4:C-3:Cl-1:	C[3x5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[3x5,6]HH)(CHH)(Cl)	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(CClC)(H)2	Cl(CCC)	C(CC[3x5,6]HH)(CHH)(Cl)	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(CClC)(H)2	Cl(CCC)	115.1220	0.000	1	115.1220	0.000	1	115.1220	0.000	1	114.4247	1.187	11	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	4:3:1:1:	3:	C-4:C-3:Cl-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(Cl)	C(C[5]C[5,6a]C[5]C)(CClC)(H)2	Cl(CCC)	C(CC[5]HH)(CCH)(Cl)	C(C[5]C[5,6a]C[5]C)(CClC)(H)2	Cl(CCC)	114.8970	0.221	2	114.8970	0.049	2	114.4010	0.762	3	114.4247	1.187	11	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	4:3:1:1:	3:	C-4:C-3:Cl-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHI)(Cl)	C(C[5]C[5]2F)(CClC)(H)2	Cl(CCC)	C(CC[5]HH)(CHI)(Cl)	C(C[5]C[5]2F)(CClC)(H)2	Cl(CCC)	113.4090	0.000	1	113.4090	0.000	1	114.4010	0.762	3	114.4247	1.187	11	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	4:3:1:1:	3:	C-4:C-3:Cl-1:	C[6]-4:C-3:F-1:F-1:	C-3:	C(CC[6]FF)(CCH)(Cl)	C(C[6]C[6]2H)(CClC)(F)2	Cl(CCC)	C(CC[6]FF)(CCH)(Cl)	C(C[6]C[6]2H)(CClC)(F)2	Cl(CCC)	113.4500	0.000	1	113.4500	0.000	1	113.4500	0.000	1	114.4247	1.187	11	114.3635	10.528	68	114.3635	10.528	68
930	490	790	0:SP2_SP-NON_SP3	C	C	Cl	4:3:1:	4:3:1:1:	3:	C-4:C-3:Cl-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(Cl)	C(C[6]C[6,6a]2O)(CClC)(H)2	Cl(CCC)	C(CC[6]HH)(CHH)(Cl)	C(C[6]C[6,6a]2O)(CClC)(H)2	Cl(CCC)	115.2500	0.000	1	115.2500	0.000	1	115.2500	0.000	1	114.4247	1.187	11	114.3635	10.528	68	114.3635	10.528	68
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:2:4:	3:1:1:1:	3:2:3:	N[5a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(NC[6a])(CH3)	C(CN[5a]N)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCN)	C(N[5a]C[5a,6a]N[5a])(NC[6a])(CH3)	C(CN[5a]N)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCN){2|C<3>,2|H<1>}	114.7940	0.000	1	114.7940	0.000	1	114.7940	0.000	1	114.7940	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:2:4:	3:1:1:1:	3:3:3:	N[5a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(NC[6])(CH3)	C(CN[5a]N)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN)	C(N[5a]C[5a]2)(NC[6])(CH3)	C(CN[5a]N)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN){1|H<1>}	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:2:4:	3:2:1:1:	3:3:3:	N[5a]-3:N-2:C-4:	C-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(NC[6a])(CHHO)	C(CN[5a]N)(OC)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN)	C(N[5a]C[5a]2)(NC[6a])(CHHO)	C(CN[5a]N)(OC)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN){1|H<1>}	115.4490	0.000	1	115.4490	0.000	1	115.4490	0.000	1	115.4490	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:2:4:	3:4:4:4:	3:3:3:	N[5a]-3:N-2:C-4:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	C(CN[5a]N)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	C(CN[5a]N)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|H<1>,2|C<3>}	116.4650	0.000	1	116.4650	0.000	1	116.4650	0.000	1	116.4650	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:3:4:	3:1:1:1:	3:2:3:	N[5a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C(CN[5a]C)(H)3	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C(CN[5a]C)(H)3	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:3:4:	3:1:1:1:	3:3:3:	N[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6]C[5a])(NPdH)(CH3)	C(CN[5a]N)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCN)	C(N[5a]C[5a,6]C[5a])(NPdH)(CH3)	C(CN[5a]N)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCN){1|Pd<4>,1|H<1>,2|C<3>}	117.4165	0.500	2	117.4165	0.250	2	117.4165	0.250	2	117.4380	0.126	3	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:3:4:	3:1:1:1:	3:3:3:	N[5a]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(NC[6a]Ir)(CH3)	C(CN[5a]N)(H)3	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]H)(CCN)	C(N[5a]C[5a]2)(NC[6a]Ir)(CH3)	C(CN[5a]N)(H)3	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]H)(CCN){1|H<1>}	117.4810	0.000	1	117.4810	0.000	1	117.4810	0.000	1	117.4380	0.126	3	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:3:4:	3:4:2:1:	3:2:3:	N[5a]-3:C-3:C-4:	C-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	C(CN[5a]C)(CC3)(OH)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	C(CN[5a]C)(CC3)(OH)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	116.3520	0.948	2	116.3520	0.898	2	116.3520	0.898	2	116.3520	0.898	2	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	2:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-3:	C(N[5a]N[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](N[5a]C[5a])2(CCO)	C(N[5a]N[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](N[5a]C[5a])2(CCO){2|C<3>}	115.2310	0.000	1	115.2310	0.000	1	115.2310	0.000	1	115.2310	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:F-1:	C-3:F-1:F-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CFFH)(F)	C(CN[5a]F)(F)2(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCF)	C(N[5a]C[5a]N[5a])(CFFH)(F)	C(CN[5a]F)(F)2(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCF){1|C<3>}	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	C(CN[5a]O)(Br)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	C(CN[5a]O)(Br)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	114.7370	0.000	1	114.7370	0.000	1	114.7370	0.000	1	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CClHH)(O)	C(CN[5a]O)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CClHH)(O)	C(CN[5a]O)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	113.4390	0.000	1	113.4390	0.000	1	113.4390	0.000	1	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5a]-3:N[5a]-2:C-3:	C(N[5a]C[5,5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO)	C(N[5a]C[5,5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO){1|C<4>,2|H<1>,2|N<3>}	115.8270	0.000	1	115.9255	0.019	2	115.9255	0.019	2	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5a]-3:N[5a]-2:C-3:	C(N[5a]C[5,5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO)	C(N[5a]C[5,5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO){2|H<1>,3|C<4>}	116.0240	0.000	1	115.9255	0.019	2	115.9255	0.019	2	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){1|Br<1>,1|H<1>,2|C<3>}	115.9735	0.496	2	116.0806	0.218	7	116.1934	0.278	9	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){1|C<4>,1|H<1>,2|C<3>}	115.9170	0.649	2	116.0806	0.218	7	116.1934	0.278	9	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){1|Cl<1>,1|H<1>,2|C<3>}	116.6190	0.000	1	116.0806	0.218	7	116.1934	0.278	9	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	116.0820	0.522	2	116.0806	0.218	7	116.1934	0.278	9	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	116.5885	0.721	2	116.5885	0.519	2	116.1934	0.278	9	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	115.8060	0.000	1	115.8060	0.000	1	115.6229	0.331	11	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){1|I<1>,3|C<3>}	114.9640	0.000	1	114.9640	0.000	1	115.6229	0.331	11	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){1|C<3>,1|N<3>}	115.9862	0.239	4	115.9862	0.057	4	115.6229	0.331	11	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	116.3330	0.000	1	116.3330	0.000	1	115.6229	0.331	11	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCO){1|N<3>}	115.5540	0.000	1	115.5540	0.000	1	115.6229	0.331	11	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCO){1|C<4>,1|N<2>}	115.0833	0.618	3	115.0833	0.382	3	115.6229	0.331	11	115.6119	0.954	25	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C(N[5a]C[5a,5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,5a]C[5a,5a]S[5a])2(CCO)	C(N[5a]C[5a,5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,5a]C[5a,5a]S[5a])2(CCO){4|C<3>}	116.4715	0.405	2	116.4715	0.164	2	116.4715	0.164	2	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCO)	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCO){2|H<1>,4|C<3>}	116.6730	0.000	1	116.6730	0.000	1	116.6730	0.000	1	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO){1|C<4>,3|C<3>,3|H<1>}	120.2200	0.000	1	119.0500	2.738	2	118.7863	1.577	3	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO){2|C<4>,2|H<1>,3|C<3>}	117.8800	0.000	1	119.0500	2.738	2	118.7863	1.577	3	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CCO)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CCO){1|C<4>,1|H<1>,3|C<3>}	118.2590	0.000	1	118.2590	0.000	1	118.7863	1.577	3	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C(N[5a]C[5a,6a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C(N[5a]C[5a,6a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	118.6570	0.000	1	118.6570	0.000	1	118.6570	0.000	1	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|H<1>,5|C<3>}	120.3260	0.000	1	120.3260	0.000	1	116.8625	1.855	17	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	116.6920	0.000	1	116.1646	0.489	9	116.8625	1.855	17	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	115.6247	0.806	3	116.1646	0.489	9	116.8625	1.855	17	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	116.3830	0.552	5	116.1646	0.489	9	116.8625	1.855	17	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|C<4>,1|H<1>,2|C<3>}	118.7480	0.216	2	118.7480	0.047	2	116.8625	1.855	17	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|C<3>,1|N<2>,2|H<1>}	117.8580	0.000	1	117.8580	0.000	1	116.8625	1.855	17	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCO){2|C<3>}	116.3755	0.315	4	116.3755	0.099	4	116.8625	1.855	17	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO)	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO){2|C<3>,2|H<1>}	115.7640	0.000	1	115.7640	0.000	1	116.3637	1.009	7	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|N<3>,4|C<3>}	116.0800	0.000	1	116.0800	0.000	1	116.3637	1.009	7	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]C[6a])2(CCO)	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]C[6a])2(CCO){1|H<1>,5|C<3>}	116.2880	0.000	1	116.2880	0.000	1	116.3637	1.009	7	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|H<1>}	115.3380	0.000	1	115.3380	0.000	1	116.3637	1.009	7	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO)	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	117.7550	0.216	2	117.7550	0.047	2	116.3637	1.009	7	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<2>,1|N<3>}	115.5660	0.000	1	115.5660	0.000	1	116.3637	1.009	7	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	115.4342	0.801	4	115.4342	0.642	4	115.4342	0.642	4	116.7879	1.922	35	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:4:3:	N[5a]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[5a,6a]-3:B[5a]-4:C-3:	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	C(CN[5a]O)(F)3	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	C(CN[5a]O)(F)3	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	118.0280	0.000	1	118.0280	0.000	1	118.0280	0.000	1	117.0166	0.649	5	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:4:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:B[5a]-4:C-3:	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	116.7638	0.663	4	116.7638	0.439	4	116.7638	0.439	4	117.0166	0.649	5	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:2:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CHHO)(O)	C(CN[5a]O)(OC[6a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CHHO)(O)	C(CN[5a]O)(OC[6a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	114.0540	0.000	1	114.0540	0.000	1	114.0540	0.000	1	114.0540	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:3:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	C(CN[5a]O)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	C(CN[5a]O)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	115.3855	0.021	2	115.3855	0.000	2	115.3855	0.000	2	115.7777	0.716	7	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:3:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)2(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)2(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	115.5225	0.394	4	115.5225	0.156	4	115.5225	0.156	4	115.7777	0.716	7	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:3:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	117.5830	0.000	1	117.5830	0.000	1	117.5830	0.000	1	115.7777	0.716	7	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:3:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(CN[5a]O)(CSiC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(CN[5a]O)(CSiC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	117.3620	0.000	1	117.3620	0.000	1	117.3620	0.000	1	116.8745	0.475	2	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:3:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	N[5a](C[5a]C[5a]H)2(CCO)	C(N[5a]C[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	N[5a](C[5a]C[5a]H)2(CCO){2|C<3>}	116.3870	0.000	1	116.3870	0.000	1	116.3870	0.000	1	116.8745	0.475	2	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:3:3:1:	3:3:3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	116.3175	0.594	11	116.3175	0.353	11	116.3175	0.353	11	116.3175	0.353	11	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:3:4:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:C-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CCCH)(O)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CCCH)(O)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){1|C<3>,1|H<1>}	114.8760	0.000	1	114.8760	0.000	1	114.8760	0.000	1	115.4060	0.562	2	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:3:4:1:	3:2:3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO){1|C<2>,1|S<2>}	115.9360	0.000	1	115.9360	0.000	1	115.9360	0.000	1	115.4060	0.562	2	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:3:4:2:	3:2:3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:O-2:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	117.0860	0.000	1	117.0860	0.000	1	117.0860	0.000	1	117.0860	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	117.1705	0.074	2	117.1705	0.006	2	116.0228	1.628	6	116.0228	1.628	6	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(CCO){1|Fe<10>,1|H<1>,3|C<4>}	115.1365	0.756	2	115.1365	0.571	2	116.0228	1.628	6	116.0228	1.628	6	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHS)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHS)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	117.0310	0.000	1	117.0310	0.000	1	116.0228	1.628	6	116.0228	1.628	6	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CHHN)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CHHN)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	114.4920	0.000	1	114.4920	0.000	1	116.0228	1.628	6	116.0228	1.628	6	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:1:1:	3:3:3:	N[5a]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CCHH)(H)	C(CN[5a]H)(CH3)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH)	C(N[5a]C[5a]2)(CCHH)(H)	C(CN[5a]H)(CH3)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH){1|C<3>}	114.4350	0.000	1	114.4350	0.000	1	114.4350	0.000	1	116.1105	2.550	4	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C(N[5a]C[5a,5a]2)(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO)	C(N[5a]C[5a,5a]2)(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO){2|C<3>,2|H<1>,2|S<2>}	117.4545	0.452	2	117.4545	0.204	2	117.4545	0.204	2	116.1105	2.550	4	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CCHH)(O)	C(CN[5a]O)(CCCH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a]2)(CCHH)(O)	C(CN[5a]O)(CCCH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO){2|H<1>}	115.0980	0.000	1	115.0980	0.000	1	115.0980	0.000	1	116.1105	2.550	4	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:3:1:	3:2:3:	N[5a]-3:C-4:S-1:	C-3:C-4:N-3:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	C(CN[5a]S)(CH3)(NCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCS)	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	C(CN[5a]S)(CH3)(NCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCS){1|H<1>,2|C<3>}	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:3:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CCHN)(O)	C(CN[5a]O)(CHHO)(NCH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C(N[5a]C[5a]2)(CCHN)(O)	C(CN[5a]O)(CHHO)(NCH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|H<1>}	118.8870	0.000	1	118.8870	0.000	1	118.8870	0.000	1	118.8870	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:3:4:	3:3:3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	117.5820	0.000	1	117.5820	0.000	1	117.5820	0.000	1	117.8405	0.134	2	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:3:4:	3:3:3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	N[5a](C[5a]C[5a]H)2(CCO)	C(N[5a]C[5a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	N[5a](C[5a]C[5a]H)2(CCO){2|H<1>}	118.0990	0.000	1	118.0990	0.000	1	118.0990	0.000	1	117.8405	0.134	2	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:4:4:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,1|I<1>,2|C<3>}	117.1560	0.000	1	118.0167	0.739	3	119.5163	1.598	9	119.5163	1.598	9	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:4:4:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,1|I<2>,2|C<3>}	118.4470	0.605	2	118.0167	0.739	3	119.5163	1.598	9	119.5163	1.598	9	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:4:4:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|C<4>,1|H<1>,4|C<3>}	120.2565	0.902	2	120.2565	0.813	2	119.5163	1.598	9	119.5163	1.598	9	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:4:4:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<3>,2|C<3>}	120.1070	0.154	3	120.1070	0.024	3	119.5163	1.598	9	119.5163	1.598	9	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	3:4:4:4:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|Br<1>,1|H<1>,2|C<3>}	120.7630	0.000	1	120.7630	0.000	1	119.5163	1.598	9	119.5163	1.598	9	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	4:3:1:1:	3:2:3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){1|I<1>,1|N<3>}	115.9220	0.000	1	115.9220	0.000	1	115.9220	0.000	1	115.9220	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	4:3:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]CH)(CN[5a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]CH)(CN[5a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,3|C<3>}	119.3440	0.000	1	119.3440	0.000	1	119.3440	0.000	1	116.7602	2.293	6	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	4:3:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]CH)(CN[5a]O)(H)2	N[5a](C[5a]C[5a]H)2(CCO)	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]CH)(CN[5a]O)(H)2	N[5a](C[5a]C[5a]H)2(CCO){2|H<1>}	115.9140	0.000	1	115.9140	0.000	1	116.1275	1.061	4	116.7602	2.293	6	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	4:3:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	N[5a](C[5a]C[5a]H)2(CCO)	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	N[5a](C[5a]C[5a]H)2(CCO){2|H<1>}	117.6060	0.000	1	117.6060	0.000	1	116.1275	1.061	4	116.7602	2.293	6	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	4:3:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HP)(CN[5a]O)(H)2	N[5a](C[5a]C[5a]H)2(CCO)	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HP)(CN[5a]O)(H)2	N[5a](C[5a]C[5a]H)2(CCO){2|H<1>}	115.4950	0.389	2	115.4950	0.151	2	116.1275	1.061	4	116.7602	2.293	6	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	4:3:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	C(C[5]C[5,6a]S[5]H)(CN[5a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	C(C[5]C[5,6a]S[5]H)(CN[5a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	116.7070	0.000	1	116.7070	0.000	1	116.7070	0.000	1	116.7602	2.293	6	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	4:3:1:1:	3:4:3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:B[5a]-4:C-3:	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	118.5940	0.000	1	118.5940	0.000	1	118.5940	0.000	1	118.5940	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	4:3:3:1:	3:2:3:	N[5a]-3:C-4:O-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CN[5a]O)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CN[5a]O)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	115.0192	1.627	4	115.0192	2.648	4	115.0192	2.648	4	115.0360	1.987	5	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:1:	4:3:3:1:	3:2:3:	N[5a]-3:C-4:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CC[6a]C[6]H)(O)	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CN[5a]O)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CC[6a]C[6]H)(O)	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CN[5a]O)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	115.1030	0.000	1	115.1030	0.000	1	115.1030	0.000	1	115.0360	1.987	5	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:2:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:N-2:	C-3:Br-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	C(CN[5a]N)(Br)(F)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN)	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	C(CN[5a]N)(Br)(F)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN){2|H<1>,4|C<3>}	116.2430	0.000	1	116.2430	0.000	1	116.2430	0.000	1	118.5420	9.135	4	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:2:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(OFe)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(CH3)(OFe)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	117.4775	0.497	2	117.4775	0.247	2	119.3083	10.179	3	118.5420	9.135	4	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:2:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(OIr)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Ir)(CCO)	C(N[5a]C[5a,6a]C[5a])(CH3)(OIr)	C(CN[5a]O)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Ir)(CCO){2|C<3>,2|H<1>}	122.9700	0.000	1	122.9700	0.000	1	119.3083	10.179	3	118.5420	9.135	4	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:3:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	C(CN[5a]C)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	C(CN[5a]C)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	114.6805	0.773	2	114.9667	0.544	3	114.9667	0.544	3	114.9667	0.544	3	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:3:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	C(CN[5a]C)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	C(CN[5a]C)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){2|C<3>,2|H<1>}	115.5390	0.000	1	114.9667	0.544	3	114.9667	0.544	3	114.9667	0.544	3	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:3:	3:2:1:1:	3:2:3:	N[5a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-3:	C(N[5a]C[5a,6]N[5a])(CHHO)(CHH)	C(CN[5a]C)(OC[6a])(H)2	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCC)	C(N[5a]C[5a,6]N[5a])(CHHO)(CHH)	C(CN[5a]C)(OC[6a])(H)2	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCC){1|C<3>,1|C<4>,2|H<1>}	112.2280	0.000	1	112.2280	0.000	1	112.2280	0.000	1	114.1013	2.732	3	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:3:	3:2:1:1:	3:2:3:	N[5a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CHHO)(CHH)	C(CN[5a]C)(OC[6a])(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCC)	C(N[5a]C[5a]N[5a])(CHHO)(CHH)	C(CN[5a]C)(OC[6a])(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCC){1|H<1>,3|C<3>}	115.0380	0.447	2	115.0380	0.200	2	115.0380	0.200	2	114.1013	2.732	3	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:3:	3:3:2:1:	3:2:3:	N[5a]-3:C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	C(C[6a]C[6a]2)(CN[5a]C)(OC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	C(C[6a]C[6a]2)(CN[5a]C)(OC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	112.1900	0.000	1	112.1900	0.000	1	112.1900	0.000	1	112.1900	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:3:	3:3:3:1:	3:3:3:	N[5a]-3:C-4:C-3:	C-3:C-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(CCCH)(CCH)	C(CN[5a]C)(CCH)2(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C(N[5a]C[5a]2)(CCCH)(CCH)	C(CN[5a]C)(CCH)2(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|H<1>}	114.6050	0.000	1	114.6050	0.000	1	114.6050	0.000	1	113.3960	2.923	2	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:3:	3:3:3:1:	3:3:3:	N[5a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CN[5a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CCC)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CN[5a]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CCC){1|C<4>,1|H<1>,3|C<3>}	112.1870	0.000	1	112.1870	0.000	1	112.1870	0.000	1	113.3960	2.923	2	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:3:	3:4:1:1:	3:2:3:	N[5a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	C(CN[5a]C)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC)	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	C(CN[5a]C)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC){1|C<3>}	115.1470	0.000	1	115.1470	0.000	1	115.1470	0.000	1	117.0108	0.547	9	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:3:	3:4:1:1:	3:2:3:	N[5a]-3:C-4:N-3:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	C(CN[5a]N)(CH3)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCN)	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	C(CN[5a]N)(CH3)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCN){1|C<4>,1|H<1>}	117.2425	0.544	2	117.2438	0.067	8	117.2438	0.067	8	117.0108	0.547	9	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	3:4:3:	3:4:1:1:	3:2:3:	N[5a]-3:C-4:N-3:	C-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	C(CN[5a]N)(CH3)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCN)	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	C(CN[5a]N)(CH3)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCN){2|H<1>}	117.2442	0.186	6	117.2438	0.067	8	117.2438	0.067	8	117.0108	0.547	9	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP2_SP3	C	C	N[5a]	4:3:4:	3:1:1:1:	2:2:3:	C[5]-4:N[5a]-3:C-4:	C-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-3:	C(C[5]C[5]2Fe)(N[5a]N[5a]2)(CH3)	C(CN[5a]C[5])(H)3	N[5a](N[5a]C[5a,6a])2(CC[5]C)	C(C[5]C[5]2Fe)(N[5a]N[5a]2)(CH3)	C(CN[5a]C[5])(H)3	N[5a](N[5a]C[5a,6a])2(CC[5]C){2|C<3>}	111.2870	0.000	1	111.2870	0.000	1	111.2870	0.000	1	111.2870	0.000	1	116.3746	2.967	159	116.3746	2.967	159
930	490	813	0:SP2_SP3_SP3	C	C	N[5a]	3:2:4:	3:1:1:1:	3:3:3:	N[5a]-3:N-2:C-4:	C-3:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	C(CN[5a]N)(F)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	C(CN[5a]N)(F)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN){1|H<1>,5|C<3>}	120.0860	0.000	1	120.0860	0.000	1	120.0860	0.000	1	120.0860	0.000	1	117.4900	2.885	7	117.4900	2.885	7
930	490	813	0:SP2_SP3_SP3	C	C	N[5a]	3:4:1:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	115.3640	0.000	1	115.3640	0.000	1	115.3640	0.000	1	115.3640	0.000	1	117.4900	2.885	7	117.4900	2.885	7
930	490	813	0:SP2_SP3_SP3	C	C	N[5a]	3:4:1:	3:3:3:1:	3:3:3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	116.4160	0.359	2	116.4160	0.129	2	116.4160	0.129	2	116.4160	0.129	2	117.4900	2.885	7	117.4900	2.885	7
930	490	813	0:SP2_SP3_SP3	C	C	N[5a]	3:4:1:	3:4:1:1:	3:3:3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(CN[5a]O)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(CN[5a]O)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){1|H<1>,1|N<3>,4|C<3>}	119.2800	0.000	1	119.2800	0.000	1	119.2800	0.000	1	119.2800	0.000	1	117.4900	2.885	7	117.4900	2.885	7
930	490	813	0:SP2_SP3_SP3	C	C	N[5a]	3:4:3:	3:1:1:1:	3:3:3:	N[5a]-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	C(CN[5a]C)(Br)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC)	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	C(CN[5a]C)(Br)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC){1|O<1>,5|C<3>}	117.8840	0.000	1	117.8840	0.000	1	117.8840	0.000	1	117.8840	0.000	1	117.4900	2.885	7	117.4900	2.885	7
930	490	813	0:SP2_SP3_SP3	C	C	N[5a]	3:4:3:	3:2:1:1:	3:3:3:	N[5a]-3:C-4:C-3:	C-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	C(CN[5a]C)(SC)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC)	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	C(CN[5a]C)(SC)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC){1|O<1>,5|C<3>}	116.9840	0.000	1	116.9840	0.000	1	116.9840	0.000	1	116.9840	0.000	1	117.4900	2.885	7	117.4900	2.885	7