930	490	818	0:SP2_SP2_SP2	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){1|O<2>,2|C<4>,4|H<1>}	129.4630	0.000	1	129.4630	0.000	1	129.4630	0.000	1	129.4630	0.000	1	129.4630	0.000	1	129.4630	0.000	1
930	490	818	0:SP2_SP2_SP3	C	C	C[5,5]	3:4:4:	3:1:1:1:	4:4:3:	C[5,5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[3,5,5]-4:C[3,5,5]-4:C-3:	C(C[5,5]C[3,5,5]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[3,5,5]C[3,4,5]2H)2(CCC)	C(C[5,5]C[3,5,5]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[3,5,5]C[3,4,5]2H)2(CCC){4|C<3>}	122.5825	0.411	6	122.5825	0.169	6	122.5825	0.169	6	122.5704	0.205	25	122.5704	0.205	25	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,5]	3:4:4:	3:1:1:1:	4:4:3:	C[5,5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[5,5,6]C[3x5,6,6]C[5,6]H)2(CCC)	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[5,5,6]C[3x5,6,6]C[5,6]H)2(CCC){2|C<3>,2|C<4>,4|H<1>}	122.5630	0.245	2	122.5630	0.060	2	122.5666	0.227	19	122.5704	0.205	25	122.5704	0.205	25	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,5]	3:4:4:	3:1:1:1:	4:4:3:	C[5,5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[5,5,6]C[5,6,6a]2H)2(CCC)	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[5,5,6]C[5,6,6a]2H)2(CCC){4|C<3>}	122.9410	0.974	2	122.9410	0.949	2	122.5666	0.227	19	122.5704	0.205	25	122.5704	0.205	25	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,5]	3:4:4:	3:1:1:1:	4:4:3:	C[5,5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2(CCC)	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2(CCC){2|H<1>,4|C<3>}	122.4074	0.380	8	122.4074	0.144	8	122.5666	0.227	19	122.5704	0.205	25	122.5704	0.205	25	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,5]	3:4:4:	3:1:1:1:	4:4:3:	C[5,5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[5,5,6]C[5,6]2H)2(CCC)	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[5,5,6]C[5,6]2H)2(CCC){2|C<3>,2|H<1>}	122.8868	0.164	4	122.6426	0.257	7	122.5666	0.227	19	122.5704	0.205	25	122.5704	0.205	25	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,5]	3:4:4:	3:1:1:1:	4:4:3:	C[5,5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[5,5,6]C[5,6]2H)2(CCC)	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C[5,5](C[5,5,6]C[5,6]2H)2(CCC){4|C<3>}	122.3170	0.672	3	122.6426	0.257	7	122.5666	0.227	19	122.5704	0.205	25	122.5704	0.205	25	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,6]	3:4:1:	3:1:1:1:	4:3:3:	C[5,6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6])(CH3)(O)	C(CC[5,6]O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CCO)	C(C[5,6]C[5,5,6]C[5,6])(CH3)(O)	C(CC[5,6]O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CCO){1|B<6>,1|C<3>,3|H<1>}	118.2930	0.000	1	118.2930	0.000	1	118.2930	0.000	1	118.2930	0.000	1	123.0063	7.784	9	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,6]	3:4:1:	3:1:1:1:	4:4:3:	C[5,6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,5,6,6]-4:C[5,6]-4:C-3:	C(C[5,6]C[5,5,6,6]C[5,6])(CH3)(H)	C(CC[5,6]H)(H)3	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]N[5,5,6]HH)(CCH)	C(C[5,6]C[5,5,6,6]C[5,6])(CH3)(H)	C(CC[5,6]H)(H)3	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]N[5,5,6]HH)(CCH){2|C<3>,2|C<4>,3|H<1>}	127.7030	0.000	1	127.7030	0.000	1	127.7030	0.000	1	127.7030	0.000	1	123.0063	7.784	9	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,6]	3:4:1:	3:4:1:1:	4:4:3:	C[5,6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	C(CC[5,6]H)(CCHN)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HN)(CCH)	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	C(CC[5,6]H)(CCHN)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HN)(CCH){1|C<3>,2|H<1>}	126.4680	0.000	1	126.4680	0.000	1	126.4680	0.000	1	126.4680	0.000	1	123.0063	7.784	9	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,6]	3:4:1:	3:4:2:1:	4:3:3:	C[5,6]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	C(CC[5,6]O)(CCCH)(OC)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CCO)	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	C(CC[5,6]O)(CCCH)(OC)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CCO){1|C<3>,1|C<4>,2|H<1>}	121.3095	0.179	2	121.3095	0.032	2	121.3095	0.032	2	121.3095	0.032	2	123.0063	7.784	9	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,6]	3:4:4:	3:1:1:1:	4:4:3:	C[5,6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C(C[5,6]C[5,5,6]2)(CH3)2	C(CC[5,6]C)(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCC)	C(C[5,6]C[5,5,6]2)(CH3)2	C(CC[5,6]C)(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCC){1|C<3>,2|C<4>,3|H<1>}	122.7780	0.068	2	122.7780	0.005	2	122.7780	0.005	2	122.9935	0.074	4	123.0063	7.784	9	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5,6]	3:4:4:	3:1:1:1:	4:4:3:	C[5,6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5,6]-4:C-3:	C(C[5,6]C[5,6]2)(CH3)2	C(CC[5,6]C)(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CCC)	C(C[5,6]C[5,6]2)(CH3)2	C(CC[5,6]C)(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CCC){1|C<3>,3|C<4>,3|H<1>}	123.2090	0.178	2	123.2090	0.032	2	123.2090	0.032	2	122.9935	0.074	4	123.0063	7.784	9	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:2:4:	3:1:1:1:	3:3:3:	C[5]-3:N-2:C-4:	C-3:F-1:F-1:F-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(NC[6a])(CF3)	C(CC[5]N)(F)3	C[5](C[5]C[5]H)2(CCN)	C(C[5]C[5]2)(NC[6a])(CF3)	C(CC[5]N)(F)3	C[5](C[5]C[5]H)2(CCN){1|C<3>,1|H<1>}	116.7830	0.000	1	116.7830	0.000	1	116.7830	0.000	1	118.3037	4.641	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:2:4:	3:1:1:1:	3:3:3:	C[5]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	P[5]-3:C[5]-3:C-3:	C(C[5]C[5]P[5])(NC[6a])(CH3)	C(CC[5]N)(H)3	C[5](P[5]C[5]Sn)(C[5]C[5]C)(CCN)	C(C[5]C[5]P[5])(NC[6a])(CH3)	C(CC[5]N)(H)3	C[5](P[5]C[5]Sn)(C[5]C[5]C)(CCN){1|C<3>,1|C<4>}	117.3590	0.000	1	117.3590	0.000	1	119.0640	5.814	2	118.3037	4.641	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:2:4:	3:1:1:1:	3:3:3:	C[5]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	P[5]-3:C[5]-3:C-3:	C(C[5]C[5]P[5])(NC[6a])(CH3)	C(CC[5]N)(H)3	C[5](P[5]C[6a]P[5])(C[5]N[5]C)(CCN)	C(C[5]C[5]P[5])(NC[6a])(CH3)	C(CC[5]N)(H)3	C[5](P[5]C[6a]P[5])(C[5]N[5]C)(CCN){4|C<3>}	120.7690	0.000	1	120.7690	0.000	1	119.0640	5.814	2	118.3037	4.641	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:2:4:	3:1:1:1:	4:3:3:	C[5]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	P[5]-4:C[5]-3:C-3:	C(C[5]C[5]P[5])(NC[6a])(CH3)	C(CC[5]N)(H)3	C[5](P[5]As[5]C[6a]2)(C[5]C[5]N)(CCN)	C(C[5]C[5]P[5])(NC[6a])(CH3)	C(CC[5]N)(H)3	C[5](P[5]As[5]C[6a]2)(C[5]C[5]N)(CCN){2|H<1>,4|C<3>}	119.6410	0.000	1	119.6410	0.000	1	119.9600	0.204	2	119.9600	0.204	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:2:4:	3:1:1:1:	4:3:3:	C[5]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	P[5]-4:C[5]-3:C-3:	C(C[5]C[5]P[5])(NC[6a])(CH3)	C(CC[5]N)(H)3	C[5](P[5]C[6a]2Ge[5])(C[5]N[5]C)(CCN)	C(C[5]C[5]P[5])(NC[6a])(CH3)	C(CC[5]N)(H)3	C[5](P[5]C[6a]2Ge[5])(C[5]N[5]C)(CCN){1|Cl<1>,5|C<3>}	120.2790	0.000	1	120.2790	0.000	1	119.9600	0.204	2	119.9600	0.204	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:2:4:	3:3:3:1:	3:3:3:	C[5]-3:S-2:C-4:	C-3:C-3:C-3:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	C(CC[5]S)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCS)	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	C(CC[5]S)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCS){2|H<1>,4|C<3>}	123.3270	0.000	1	123.3270	0.000	1	123.3270	0.000	1	123.3270	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:2:4:	3:4:1:1:	4:3:3:	C[5]-3:S-2:C-4:	C-3:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(SC[6a])(CCHH)	C(CC[5]S)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCS)	C(C[5]C[5]2)(SC[6a])(CCHH)	C(CC[5]S)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCS){2|H<1>}	120.7290	0.000	1	120.7290	0.000	1	120.7290	0.000	1	120.7290	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	2:2:3:	C[6a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	S[5]-2:S[5]-2:C-3:	C(C[6a]C[6a]2)(C[5]S[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](S[5]C[5])2(CC[6a]C)	C(C[6a]C[6a]2)(C[5]S[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](S[5]C[5])2(CC[6a]C){2|C<3>}	122.3090	0.000	1	122.3090	0.000	1	122.3090	0.000	1	122.3090	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(N[5]C[5])(CCC)	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(N[5]C[5])(CCC){1|C<3>,1|C<4>}	115.6090	0.000	1	115.6090	0.000	1	114.5400	1.003	5	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CCC)	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CCC){1|C<3>,1|H<1>}	114.1990	0.000	1	114.1990	0.000	1	114.5400	1.003	5	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(N[5]C[5])(CCC)	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(N[5]C[5])(CCC){1|C<3>,1|C<4>}	115.6080	0.000	1	115.6080	0.000	1	114.5400	1.003	5	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CCC)	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]H)(N[5]C[5])(CCC){1|C<3>,1|H<1>}	113.6420	0.006	2	113.6420	0.000	2	114.5400	1.003	5	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])2(CF3)	C(CC[5]2)(F)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]C)	C(C[5]C[5]N[5])2(CF3)	C(CC[5]2)(F)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]C){1|C<3>,1|H<1>}	117.7860	0.000	1	117.7860	0.000	1	117.7860	0.000	1	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(CH3)	C(CC[5]2)(H)3	C[5](N[5]C[5]Sn)(O[5]C[5])(CC[5]C)	C(C[5]N[5]O[5])2(CH3)	C(CC[5]2)(H)3	C[5](N[5]C[5]Sn)(O[5]C[5])(CC[5]C){1|C<3>,3|H<1>}	120.4040	0.156	2	120.4040	0.024	2	120.4040	0.024	2	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-3:	C(C[5]N[5]2)(NCoC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Co)(N[5]C[5])(CCN)	C(C[5]N[5]2)(NCoC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Co)(N[5]C[5])(CCN){1|Co<5>,1|C<3>}	117.7445	0.321	4	119.0442	4.277	6	119.5633	2.866	12	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-3:	C(C[5]N[5]2)(NCoC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Co)(N[5]C[5])(CCN)	C(C[5]N[5]2)(NCoC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Co)(N[5]C[5])(CCN){1|Co<6>,1|C<3>}	121.6435	0.899	2	119.0442	4.277	6	119.5633	2.866	12	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-3:	C(C[5]N[5]2)(NCuC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Cu)(N[5]C[5])(CCN)	C(C[5]N[5]2)(NCuC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Cu)(N[5]C[5])(CCN){1|Cu<5>,1|C<3>}	120.7113	0.624	4	120.7113	0.389	4	119.5633	2.866	12	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-3:	C(C[5]N[5]2)(NMnC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Mn)(N[5]C[5])(CCN)	C(C[5]N[5]2)(NMnC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Mn)(N[5]C[5])(CCN){1|Mn<7>,1|C<3>}	118.8250	0.994	2	118.8250	0.988	2	119.5633	2.866	12	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(NAgN)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5]Ag)(S[5]C[5])(CCN)	C(C[5]N[5]S[5])(NAgN)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5]Ag)(S[5]C[5])(CCN){2|H<1>}	119.3195	0.409	2	119.3195	0.168	2	121.0284	5.848	5	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(NCdN)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5]Cd)(S[5]C[5])(CCN)	C(C[5]N[5]S[5])(NCdN)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5]Cd)(S[5]C[5])(CCN){2|H<1>}	120.9400	0.000	1	120.9400	0.000	1	121.0284	5.848	5	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(NNiN)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5]Ni)(S[5]C[5])(CCN)	C(C[5]N[5]S[5])(NNiN)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5]Ni)(S[5]C[5])(CCN){4|H<1>}	125.1510	0.000	1	125.1510	0.000	1	121.0284	5.848	5	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(NSnN)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5]Sn)(S[5]C[5])(CCN)	C(C[5]N[5]S[5])(NSnN)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5]Sn)(S[5]C[5])(CCN){2|H<1>}	120.4120	0.000	1	120.4120	0.000	1	121.0284	5.848	5	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5a]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	C[5,6,6]-3:N[5]-2: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[5](C[5,6,6]C[5,6,6]C[3x6])(N[5]C[5])(CC[5a]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[5](C[5,6,6]C[5,6,6]C[3x6])(N[5]C[5])(CC[5a]C){1|H<1>,2|C<3>,2|C<4>}	117.8817	0.517	3	117.8817	0.267	3	117.8817	0.267	3	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5a]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	C[5,6a]-3:N[5]-2: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[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC[5a]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[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC[5a]C){1|H<1>,3|C<3>}	118.0160	0.000	1	118.0160	0.000	1	118.0160	0.000	1	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:2:3:	C[5a]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	C[5]-3:N[5]-2:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C){1|C<3>,1|H<1>}	121.1810	0.000	1	121.1810	0.000	1	121.1810	0.000	1	118.8013	6.794	30	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	N[5,6]-3:C[5]-3:C-3:	C(C[5]N[5,6]C[5])(CC[6a]H)(CH3)	C(CC[5]C)(H)3	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]H)(CCC)	C(C[5]N[5,6]C[5])(CC[6a]H)(CH3)	C(CC[5]C)(H)3	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]H)(CCC){1|C<4>,1|N<2>,2|C<3>}	116.2610	0.000	1	116.2610	0.000	1	116.2610	0.000	1	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	C[5]-3:N[5]-3:C-3:	C(C[5]C[5]N[5])2(CF3)	C(CC[5]2)(F)3	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[5]C)	C(C[5]C[5]N[5])2(CF3)	C(CC[5]2)(F)3	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[5]C){1|Re<6>,1|C<3>,1|H<1>}	120.4900	0.000	1	120.4900	0.000	1	120.4900	0.000	1	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)2(CH3)	C(CC[5]2)(H)3	C[5](N[5]C[5,6a]C)2(CC[5]C)	C(C[5]N[5]2)2(CH3)	C(CC[5]2)(H)3	C[5](N[5]C[5,6a]C)2(CC[5]C){2|C<3>}	119.8285	0.614	2	119.8285	0.378	2	119.8285	0.378	2	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:H-1:H-1:H-1:	C[5,5]-3:O[5]-3:C-3:	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,5]C[5,5]C[5])(O[5]B[5]Li)(CC[6a]C)	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,5]C[5,5]C[5])(O[5]B[5]Li)(CC[6a]C){1|C<4>,1|H<1>,4|C<3>}	121.3180	0.000	1	121.3180	0.000	1	121.3180	0.000	1	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){2|C<3>,2|H<1>}	123.9170	0.000	1	123.9170	0.000	1	124.1240	0.086	2	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]C){1|H<1>,2|C<3>}	124.3310	0.000	1	124.3310	0.000	1	124.1240	0.086	2	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:F-1:F-1:F-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(NC[6a]H)(CF3)	C(CC[5]N)(F)3	C[5](C[5]C[5]H)2(CCN)	C(C[5]C[5]2)(NC[6a]H)(CF3)	C(CC[5]N)(F)3	C[5](C[5]C[5]H)2(CCN){1|C<3>,1|H<1>}	118.5460	0.000	1	118.5460	0.000	1	118.5460	0.000	1	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(NC[5a]H)(CH3)	C(CC[5]N)(H)3	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	C(C[5]C[5]2)(NC[5a]H)(CH3)	C(CC[5]N)(H)3	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	123.9340	0.000	1	123.9340	0.000	1	123.3360	0.373	3	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(NC[6a]H)(CH3)	C(CC[5]N)(H)3	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	C(C[5]C[5]2)(NC[6a]H)(CH3)	C(CC[5]N)(H)3	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	123.0370	0.457	2	123.0370	0.209	2	123.3360	0.373	3	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(NC[6a]Cu)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Cu)(C[5]C[5]C)(CCN)	C(C[5]C[5]N[5])(NC[6a]Cu)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Cu)(C[5]C[5]C)(CCN){1|Pt<4>,1|C<3>}	119.5863	0.054	3	119.5863	0.003	3	121.7529	1.421	28	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(NC[6a]Pt)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Pt)(C[5]C[5]C)(CCN)	C(C[5]C[5]N[5])(NC[6a]Pt)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Pt)(C[5]C[5]C)(CCN){1|Cu<4>,1|C<3>}	120.1850	0.474	3	120.1850	0.225	3	121.7529	1.421	28	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(NCoO)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CCN)	C(C[5]C[5]N[5])(NCoO)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Co)(C[5]C[5]H)(CCN){2|H<1>}	122.4873	0.660	9	122.4873	0.436	9	121.7529	1.421	28	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(NFeO)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Fe)(C[5]C[5]H)(CCN)	C(C[5]C[5]N[5])(NFeO)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Fe)(C[5]C[5]H)(CCN){2|H<1>}	122.0990	0.784	3	122.0990	0.615	3	121.7529	1.421	28	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(NMnO)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Mn)(C[5]C[5]H)(CCN)	C(C[5]C[5]N[5])(NMnO)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Mn)(C[5]C[5]H)(CCN){2|H<1>}	121.5277	0.698	3	121.5277	0.487	3	121.7529	1.421	28	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(NZnN)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]C)(CCN)	C(C[5]C[5]N[5])(NZnN)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]C)(CCN){1|Zn<5>,1|C<3>}	122.4540	0.329	4	122.4540	0.108	4	121.7529	1.421	28	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(NZnO)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CCN)	C(C[5]C[5]N[5])(NZnO)(CH3)	C(CC[5]N)(H)3	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CCN){2|H<1>}	122.2280	1.103	3	122.2280	1.216	3	121.7529	1.421	28	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)(NCuC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCN)	C(C[5]N[5]2)(NCuC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCN){2|C<3>}	119.1805	0.730	2	119.1805	0.534	2	118.3670	2.252	3	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)(NHgC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5,6a]Hg)(N[5]C[5,6a]H)(CCN)	C(C[5]N[5]2)(NHgC)(CH3)	C(CC[5]N)(H)3	C[5](N[5]C[5,6a]Hg)(N[5]C[5,6a]H)(CCN){2|C<3>}	116.7400	0.000	1	116.7400	0.000	1	118.3670	2.252	3	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[5]-3:N[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(N[5]C[5]2)(CH3)	C(CC[5]N[5])(H)3	C[5](C[5]C[5]H)2(CN[5]C)	C(C[5]C[5]2)(N[5]C[5]2)(CH3)	C(CC[5]N[5])(H)3	C[5](C[5]C[5]H)2(CN[5]C){1|C<3>,1|H<1>}	120.2230	0.000	1	120.2230	0.000	1	120.2230	0.000	1	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-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[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CF3)	C(CC[5a]C[5])(F)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C){1|O<1>}	120.0290	0.727	2	120.0290	0.528	2	120.2583	0.422	3	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-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[5](C[5]C[6,6]C[5])(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CF3)	C(CC[5a]C[5])(F)3	C[5](C[5]C[6,6]C[5])(C[5]O[5]O)(CC[5a]C){1|O<1>,2|C<4>}	120.7170	0.000	1	120.7170	0.000	1	120.2583	0.422	3	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-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[5](C[5]C[5]C)(C[5]N[5]O)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[5a]C){1|H<1>,1|O<1>}	123.4250	0.000	1	123.4250	0.000	1	122.0551	0.285	13	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-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[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C){1|O<1>}	121.9735	0.400	4	121.9735	0.160	4	122.0551	0.285	13	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-3:C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]2)(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]2)(C[5]O[5]O)(CC[5a]C){1|O<1>,2|C<4>}	121.1490	0.000	1	121.1490	0.000	1	122.0551	0.285	13	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-3:C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C){1|O<1>}	121.9284	0.050	5	121.9284	0.003	5	122.0551	0.285	13	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-3:C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]C)(C[5]S[5]O)(CC[5a]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]C)(C[5]S[5]O)(CC[5a]C){1|O<1>}	122.2490	0.000	1	122.2490	0.000	1	122.0551	0.285	13	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-3:C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]C[6])(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]C[6])(C[5]O[5]O)(CC[5a]C){1|O<1>,2|C<4>}	122.3570	0.000	1	122.3570	0.000	1	122.0551	0.285	13	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]C){1|O<1>}	121.7870	0.000	1	121.7870	0.000	1	121.7870	0.000	1	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-3:	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[6a]C)	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[6a]C){1|C<4>,1|O<1>}	122.8960	0.000	1	122.8960	0.000	1	122.8960	0.000	1	121.4935	2.643	61	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:4:3:	C[5]-3:C[6a]-3:C-4:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5,5,6]-4:C-3:	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]C)	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]C){2|C<3>,3|C<4>,3|H<1>}	123.0520	0.000	1	123.0520	0.000	1	123.0520	0.000	1	122.3455	0.998	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	3:4:3:	C[5]-3:C[6a]-3:C-4:	C-3:H-1:H-1:H-1:	C[5,6a]-3:Si[5]-4:C-3:	C(C[5]C[5,6a]Si[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a,6a]C[6a])(Si[5]C[5,6a]CC)(CC[6a]C)	C(C[5]C[5,6a]Si[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a,6a]C[6a])(Si[5]C[5,6a]CC)(CC[6a]C){1|H<1>,3|C<3>}	121.6390	0.000	1	121.6390	0.000	1	121.6390	0.000	1	122.3455	0.998	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:2:3:	C[5]-3:C[6a]-3:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:O[5]-2:C-3:	C(C[5]C[5,6]O[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CC[6a]C)	C(C[5]C[5,6]O[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CC[6a]C){1|C<3>,2|N<3>,2|O<1>,3|H<1>}	119.2895	0.098	2	119.2895	0.010	2	119.2895	0.010	2	119.8606	0.998	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:2:3:	C[5]-3:C[6a]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]C)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]C){1|C<4>,1|O<1>}	120.7050	0.554	4	120.7050	0.306	4	120.7050	0.306	4	119.8606	0.998	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:2:3:	C[5a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:N[5]-2:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	C(CC[5a]C[5])(H)3	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]C){1|S<2>,2|C<4>}	118.7430	0.236	2	118.7430	0.056	2	118.7430	0.056	2	119.8606	0.998	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:3:3:	C[5]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(CH3)	C(CC[5]2)(H)3	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C)	C(C[5]C[5]N[5])2(CH3)	C(CC[5]2)(H)3	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C){1|C<3>,1|C<4>,1|H<1>}	122.7940	0.598	6	121.4502	1.896	13	119.3675	6.453	26	119.7630	6.181	33	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:3:3:	C[5]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(CH3)	C(CC[5]2)(H)3	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C)	C(C[5]C[5]N[5])2(CH3)	C(CC[5]2)(H)3	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C){2|C<4>,2|H<1>}	120.2983	0.374	7	121.4502	1.896	13	119.3675	6.453	26	119.7630	6.181	33	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:3:3:	C[5]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(CH3)	C(CC[5]2)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C)	C(C[5]C[5]N[5])2(CH3)	C(CC[5]2)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C){1|C<3>,2|C<4>}	118.4026	0.784	7	117.2848	2.151	13	119.3675	6.453	26	119.7630	6.181	33	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:3:3:	C[5]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(CH3)	C(CC[5]2)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C)	C(C[5]C[5]N[5])2(CH3)	C(CC[5]2)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C){4|C<4>}	115.9808	0.797	6	117.2848	2.151	13	119.3675	6.453	26	119.7630	6.181	33	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(NC[5a]H)(CH3)	C(CC[5]N)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	C(C[5]C[5]2)(NC[5a]H)(CH3)	C(CC[5]N)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	121.4475	0.415	2	121.4475	0.172	2	120.9700	1.639	4	119.7630	6.181	33	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(NC[6a]H)(CH3)	C(CC[5]N)(H)3	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CCN)	C(C[5]C[5]2)(NC[6a]H)(CH3)	C(CC[5]N)(H)3	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CCN){4|C<3>}	121.8770	0.000	1	121.8770	0.000	1	120.9700	1.639	4	119.7630	6.181	33	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:3:3:	C[5]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(NC[6a]H)(CH3)	C(CC[5]N)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	C(C[5]C[5]2)(NC[6a]H)(CH3)	C(CC[5]N)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	119.1080	0.000	1	119.1080	0.000	1	120.9700	1.639	4	119.7630	6.181	33	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:3:3:	C[5a]-3:C[5]-3:C-4:	C-3:F-1:F-1:F-1:	C[5]-4:N[5]-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[5](C[5]C[5]ReH)(N[5]C[5]H)(CC[5a]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C(CC[5a]C[5])(F)3	C[5](C[5]C[5]ReH)(N[5]C[5]H)(CC[5a]C){1|C<3>,1|H<1>}	120.4650	0.000	1	120.4650	0.000	1	120.4650	0.000	1	119.7630	6.181	33	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:3:3:	C[6a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[6a]C[5]O)(C[5]O[5]O)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[6a]C[5]O)(C[5]O[5]O)(CC[6a]C){2|C<3>,2|H<1>}	124.3590	0.000	1	124.3590	0.000	1	122.1395	9.852	2	119.7630	6.181	33	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:3:3:	C[6a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]C){1|S<4>,2|H<1>}	119.9200	0.000	1	119.9200	0.000	1	122.1395	9.852	2	119.7630	6.181	33	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:4:3:	B[5]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C(CB[5]C[5])(H)3	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CB[5]C)	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C(CB[5]C[5])(H)3	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CB[5]C){1|S<4>,2|H<1>}	122.1050	0.000	1	122.1050	0.000	1	121.8140	0.064	3	121.5991	1.684	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:4:3:	B[5]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C(CB[5]C[5])(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CB[5]C)	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C(CB[5]C[5])(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CB[5]C){2|H<1>,2|S<4>}	121.6410	0.000	1	121.6410	0.000	1	121.8140	0.064	3	121.5991	1.684	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:4:3:	B[5]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C(CB[5]C[5])(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CB[5]C)	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C(CB[5]C[5])(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CB[5]C){1|S<4>,2|C<3>,2|H<1>}	121.6960	0.000	1	121.6960	0.000	1	121.8140	0.064	3	121.5991	1.684	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:4:3:	C[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CC[6a]C)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C(C[5]C[5]2)(CC[6a]C)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	123.7280	0.000	1	123.7280	0.000	1	123.7280	0.000	1	121.5991	1.684	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:4:3:	C[6a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C){2|C<3>,2|H<1>}	121.2060	0.000	1	121.2060	0.000	1	120.9058	1.689	4	121.5991	1.684	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:4:3:	C[6a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C){1|S<4>,2|H<1>}	119.0040	0.000	1	119.0040	0.000	1	120.9058	1.689	4	121.5991	1.684	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:4:3:	C[6a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]C){2|H<1>}	121.5100	0.000	1	121.5100	0.000	1	120.9058	1.689	4	121.5991	1.684	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:1:1:1:	4:4:3:	C[6a]-3:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[6a]C[5]O)(C[5]O[5]HH)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(CC[6a]C[5])(H)3	C[5](C[5]C[6a]C[5]O)(C[5]O[5]HH)(CC[6a]C){2|C<3>,2|H<1>}	121.9030	0.000	1	121.9030	0.000	1	120.9058	1.689	4	121.5991	1.684	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:2:4:4:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:O-2:C-4:C-4:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCO)	C(CC[6a]C[5])(OC[6a])(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCO)	C(CC[6a]C[5])(OC[6a])(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[6a]C){1|H<1>,3|C<3>}	127.4090	0.000	1	127.4090	0.000	1	127.4090	0.000	1	127.4090	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	3:2:3:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C-3:H-1:H-1:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(CC[6a]HH)	C(C[6a]C[6a]2)(CC[5]2)(H)2	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C)	C(C[5]N[5]O[5])2(CC[6a]HH)	C(C[6a]C[6a]2)(CC[5]2)(H)2	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C){1|C<3>,3|H<1>}	119.8179	1.094	8	119.8299	0.933	10	119.8299	0.933	10	119.5009	1.232	15	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	3:2:3:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C-3:H-1:H-1:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(CC[6a]HH)	C(C[6a]C[6a]2)(CC[5]2)(H)2	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C)	C(C[5]N[5]O[5])2(CC[6a]HH)	C(C[6a]C[6a]2)(CC[5]2)(H)2	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C){4|H<1>}	119.8780	0.059	2	119.8299	0.933	10	119.8299	0.933	10	119.5009	1.232	15	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	3:2:3:	C[5]-3:C[6]-3:C-4:	C[6a]-3:C-3:H-1:H-1:	N[5]-3:S[5]-2: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[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]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[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C){2|C<3>}	118.4920	2.164	2	118.4920	4.682	2	118.4920	4.682	2	119.5009	1.232	15	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	3:2:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-3:H-1:H-1:	C[5,6a]-3:O[5]-2:C-3:	C(C[5]C[5,6a]O[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC[6a]C)	C(C[5]C[5,6a]O[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC[6a]C){1|H<1>,1|O<1>,2|C<3>}	119.1740	0.677	2	119.1740	0.459	2	119.1740	0.459	2	119.5009	1.232	15	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	3:2:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-3:H-1:H-1:	C[5]-3:N[5]-2: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[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CCH)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C){1|C<3>,1|H<1>}	118.8820	0.000	1	118.8820	0.000	1	118.8820	0.000	1	119.5009	1.232	15	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	3:3:3:	C[5]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CC[6a]H)(CCHH)	C(CC[5]C)(CCO)(H)2	C[5](C[5]C[5]O)(C[5]O[5]O)(CCC)	C(C[5]C[5]2)(CC[6a]H)(CCHH)	C(CC[5]C)(CCO)(H)2	C[5](C[5]C[5]O)(C[5]O[5]O)(CCC){2|H<1>}	116.6310	0.000	1	116.6310	0.000	1	116.6310	0.000	1	121.0983	10.738	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,1|S<4>,2|C<3>}	123.8730	0.000	1	123.8730	0.000	1	123.8730	0.000	1	121.0983	10.738	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	3:3:3:	C[6]-3:C[5]-3:C-4:	C-3:C-3:H-1:H-1:	C[5,6a]-3:C[5]-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[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]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[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]C){1|C<4>,1|H<1>,2|C<3>}	123.1950	0.000	1	123.1950	0.000	1	123.1950	0.000	1	121.0983	10.738	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	3:3:3:	C[6a]-3:C[5]-3:C-4:	C-3:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CC[6a]C[5])(COO)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CC[6a]C[5])(COO)(H)2	C[5](C[5]C[5]H)(C[5]O[5]O)(CC[6a]C){1|C<3>}	120.6940	0.000	1	120.6940	0.000	1	120.6940	0.000	1	121.0983	10.738	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	4:2:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-3:H-1:H-1:	C[5]-4:N[5]-2: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[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(COO)(H)2	C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]C){1|C<3>,1|C<4>,1|H<1>}	117.0610	0.000	1	117.0610	0.000	1	117.0610	0.000	1	117.0610	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	4:3:3:	C[6a]-3:C[5]-3:C-4:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]C){1|C<3>,3|H<1>}	124.1065	0.118	2	123.3047	1.622	4	123.3047	1.622	4	123.3047	1.622	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	4:3:3:	C[6a]-3:C[5]-3:C-4:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]C){4|H<1>}	122.5030	1.510	2	123.3047	1.622	4	123.3047	1.622	4	123.3047	1.622	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:1:1:	4:4:3:	C[6a]-3:C[5]-3:C-4:	C-3:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CC[6a]C[5])(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CC[6a]C[5])(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C){1|C<4>,1|H<1>,1|S<4>}	121.9860	0.520	2	121.9860	0.271	2	121.9860	0.271	2	121.9860	0.271	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:3:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]C){1|N<2>,2|C<3>,2|H<1>}	116.1420	0.000	1	116.1420	0.000	1	116.1420	0.000	1	116.1420	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:3:3:1:	3:4:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]C){1|H<1>,1|N<2>,1|S<4>,2|C<3>}	117.6140	0.000	1	117.6140	0.000	1	117.6140	0.000	1	117.6140	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	3:2:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-4:H-1:H-1:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[5](C[5]O[5]O)(N[5]C[5])(CC[6a]C)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[5](C[5]O[5]O)(N[5]C[5])(CC[6a]C){1|C<3>}	118.9320	0.000	1	118.9320	0.000	1	118.9320	0.000	1	118.6377	0.249	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	3:2:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:H-1:H-1:	C[5]-3:N[5]-2: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[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CCHH)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C){1|C<3>,1|H<1>}	118.3233	0.426	4	118.3233	0.182	4	118.5887	0.279	6	118.6377	0.249	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	3:2:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:H-1:H-1:	C[5]-3:N[5]-2: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[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CH3)(H)2	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C){1|C<3>,1|H<1>}	119.1195	0.049	2	119.1195	0.002	2	118.5887	0.279	6	118.6377	0.249	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C){2|H<1>,4|C<3>}	124.9570	0.000	1	124.9570	0.000	1	124.9570	0.000	1	122.5268	2.553	13	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]C){1|H<1>,3|C<3>}	123.3920	0.000	1	123.3920	0.000	1	124.1693	2.611	3	122.5268	2.553	13	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,3|C<3>}	124.5580	2.077	2	124.5580	4.316	2	124.1693	2.611	3	122.5268	2.553	13	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(NC[6a]H)(CCHH)	C(CC[5]N)(CH3)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	C(C[5]C[5]2)(NC[6a]H)(CCHH)	C(CC[5]N)(CH3)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	122.0815	0.108	2	122.5320	0.615	3	122.5320	0.615	3	122.5268	2.553	13	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	3:3:3:	C[5]-3:N-3:C-4:	C-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(NC[6a]H)(CCHH)	C(CC[5]N)(CH3)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	C(C[5]C[5]2)(NC[6a]H)(CCHH)	C(CC[5]N)(CH3)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<4>}	123.4330	0.000	1	122.5320	0.615	3	122.5320	0.615	3	122.5268	2.553	13	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-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[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CCFF)(F)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C){1|O<1>}	121.9440	0.000	1	121.9440	0.000	1	121.3727	0.345	3	122.5268	2.553	13	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-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[5](C[5]C[6,6]C[5])(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CCFF)(F)2	C[5](C[5]C[6,6]C[5])(C[5]O[5]O)(CC[5a]C){1|O<1>,2|C<4>}	121.4040	0.000	1	121.4040	0.000	1	121.3727	0.345	3	122.5268	2.553	13	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-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[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C(CC[5a]C[5])(CF3)(F)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C){1|O<1>}	120.7700	0.000	1	120.7700	0.000	1	121.3727	0.345	3	122.5268	2.553	13	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-3:C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	C(CC[5a]C[5])(CCHH)(H)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	C(CC[5a]C[5])(CCHH)(H)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C){1|O<1>}	121.1115	0.571	2	121.1115	0.326	2	121.1115	0.326	2	122.5268	2.553	13	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C[5]-3:C-4:	C-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[5](C[5]C[5,6a]O)2(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[5](C[5]C[5,6a]O)2(CC[6a]C){2|C<3>}	121.4460	0.000	1	121.4460	0.000	1	121.4460	0.000	1	122.5268	2.553	13	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	4:2:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-3:	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CH3)(H)2	C[5](C[5,5]C[5]N[5]S[5])(O[5]C[5])(CC[6a]C)	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C[5])(CH3)(H)2	C[5](C[5,5]C[5]N[5]S[5])(O[5]C[5])(CC[6a]C){1|O<1>,2|C<3>,3|C<4>}	123.8990	0.000	1	123.8990	0.000	1	123.8990	0.000	1	121.3175	13.328	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:1:1:	4:2:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:H-1:H-1:	C[5]-4:N[5]-2: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[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CC[5a]C[5])(CH3)(H)2	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]C){1|C<3>,2|C<4>}	118.7360	0.000	1	118.7360	0.000	1	118.7360	0.000	1	121.3175	13.328	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:2:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-4:O-2:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHO)	C(CC[6a]C[5])(CH3)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CCHO)	C(CC[6a]C[5])(CH3)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C){2|H<1>,4|C<3>}	122.4965	0.269	2	122.4965	0.073	2	122.4965	0.073	2	122.4965	0.073	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	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[5]-3:C[5]-3:C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	C(CC[5a]C[5])(CH3)2(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	C(CC[5a]C[5])(CH3)2(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5a]C){1|O<1>}	120.4043	0.060	3	120.4043	0.004	3	120.4043	0.004	3	120.4043	0.004	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:4:4:	3:2:3:	C[5a]-3:C[5]-3:C-4:	C-3:C-4:C-4:C-4:	C[5]-3:N[5]-2:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC3)	C(CC[5a]C[5])(CH3)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC3)	C(CC[5a]C[5])(CH3)3	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C){1|C<3>,1|H<1>}	120.2940	0.000	1	120.2940	0.000	1	120.2940	0.000	1	120.2940	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:4:4:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C-3:C-4:C-4:C-4:	C[5]-3:S[5]-3:C-3:	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CC3)	C(CC[6a]C[5])(CH3)3	C[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CC[6a]C)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CC3)	C(CC[6a]C[5])(CH3)3	C[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CC[6a]C){2|C<3>}	126.3552	0.594	6	126.3552	0.353	6	126.3552	0.353	6	126.5621	0.594	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:4:4:	3:3:3:	P[5]-3:C[5]-3:C-4:	C-3:C-4:C-4:C-4:	N[5]-3:N[5]-3:C-3:	C(P[5]C[5]P[5])(C[5]N[5]2)(CC3)	C(CC[5]P[5])(CH3)3	C[5](N[5]C[6a]C[5])2(CP[5]C)	C(P[5]C[5]P[5])(C[5]N[5]2)(CC3)	C(CC[5]P[5])(CH3)3	C[5](N[5]C[6a]C[5])2(CP[5]C){2|H<1>,4|C<3>}	127.8040	0.000	1	127.8040	0.000	1	127.8040	0.000	1	126.5621	0.594	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	3:4:4:4:	4:4:3:	C[6a]-3:C[5]-3:C-4:	C-3:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC3)	C(CC[6a]C[5])(CH3)3	C[5](C[5]C[5,6a]HS)2(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC3)	C(CC[6a]C[5])(CH3)3	C[5](C[5]C[5,6a]HS)2(CC[6a]C){2|C<3>}	129.9790	0.000	1	129.9790	0.000	1	129.9790	0.000	1	129.9790	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	4:3:1:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C[6]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6,6a]C[6]H)(CC[6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6,6a]C[6]H)(CC[6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,3|C<3>}	124.8580	0.000	1	124.8580	0.000	1	123.3765	4.390	2	123.3765	4.390	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	4:3:1:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C[6]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,3|C<3>}	121.8950	0.000	1	121.8950	0.000	1	123.3765	4.390	2	123.3765	4.390	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:3:4:	4:3:4:1:	3:3:3:	C[5]-3:C[6a]-3:C-4:	C[6]-4:C-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]CH)	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]CH)	C(C[6]C[6,6a]O[6]H)(CC[6a]C[5])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,3|C<3>}	123.2970	0.000	1	123.2970	0.000	1	123.2970	0.000	1	123.2970	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:2:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6a]-3:O[5]-2:C-3:	C(C[5]C[5,6a]O[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCH)	C(C[5]C[5,6a]O[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCH){1|H<1>,1|O<1>,2|C<3>}	125.4750	0.000	1	125.4750	0.000	1	125.4750	0.000	1	120.2275	13.443	17	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:2:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]C)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]C)(O[5]C[5])(CCH){1|C<3>,1|O<1>}	125.6725	0.648	2	125.6725	0.420	2	125.7673	0.237	3	120.2275	13.443	17	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:2:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]H)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]H)(O[5]C[5])(CCH){1|N<3>,1|O<1>}	125.9570	0.000	1	125.9570	0.000	1	125.7673	0.237	3	120.2275	13.443	17	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:2:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:S[5]-2:C-3:	C(C[5]C[5]S[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5,6]C)(S[5]C[5,6])(CCO)	C(C[5]C[5]S[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5,6]C)(S[5]C[5,6])(CCO){1|C<4>,1|N<2>}	118.5770	0.000	1	118.5770	0.000	1	120.2788	4.273	6	120.2275	13.443	17	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:2:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:S[5]-2:C-3:	C(C[5]C[5]S[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(S[5]C[5])(CCO)	C(C[5]C[5]S[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(S[5]C[5])(CCO){1|C<3>,1|N<2>}	122.3960	0.247	2	120.6192	4.472	5	120.2788	4.273	6	120.2275	13.443	17	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:2:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:S[5]-2:C-3:	C(C[5]C[5]S[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(S[5]C[5])(CCO)	C(C[5]C[5]S[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(S[5]C[5])(CCO){1|C<4>,1|O<1>}	119.6950	0.000	1	120.6192	4.472	5	120.2788	4.273	6	120.2275	13.443	17	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:2:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:S[5]-2:C-3:	C(C[5]C[5]S[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(S[5]C[5])(CCO)	C(C[5]C[5]S[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(S[5]C[5])(CCO){2|C<3>}	119.3045	2.683	2	120.6192	4.472	5	120.2788	4.273	6	120.2275	13.443	17	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:2:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5,6]-3:N[5]-2:C-3:	C(C[5]N[5,6]N[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CCO)	C(C[5]N[5,6]N[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CCO){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	116.0170	0.229	2	116.0170	0.052	2	116.0170	0.052	2	120.2275	13.443	17	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:2:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-3:	C(C[5]N[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](N[5]C[5]C)(N[5]N[5])(CCO)	C(C[5]N[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](N[5]C[5]C)(N[5]N[5])(CCO){1|C<4>,2|C<3>}	117.4945	0.309	4	117.4945	0.095	4	117.4768	0.073	5	120.2275	13.443	17	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:2:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-2:C-3:	C(C[5]N[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCO)	C(C[5]N[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCO){1|C<4>,4|C<3>}	117.4060	0.000	1	117.4060	0.000	1	117.4768	0.073	5	120.2275	13.443	17	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	C(C[5]C[5,6a]N[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	126.4830	0.641	2	126.4830	0.410	2	126.4830	0.410	2	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-3:	C(C[5]C[5]N[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]O)(N[5]C[5]H)(CCH)	C(C[5]C[5]N[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]O)(N[5]C[5]H)(CCH){1|C<3>,1|O<1>}	125.3075	0.053	2	125.3075	0.003	2	125.3075	0.003	2	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](N[5]C[5]H)2(CCH)	C(C[5]N[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](N[5]C[5]H)2(CCH){2|H<1>}	115.4050	0.000	1	115.4050	0.000	1	115.4050	0.000	1	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CF3)(O)	C(CC[5]O)(F)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO)	C(C[5]C[5]2)(CF3)(O)	C(CC[5]O)(F)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO){2|C<3>}	116.7955	0.432	4	117.3940	1.006	6	117.3940	1.006	6	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CF3)(O)	C(CC[5]O)(F)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO)	C(C[5]C[5]2)(CF3)(O)	C(CC[5]O)(F)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO){2|H<1>}	118.5910	0.413	2	117.3940	1.006	6	117.3940	1.006	6	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	N[5,6a]-3:C[5]-3:C-3:	C(C[5]N[5,6a]C[5])(CF3)(O)	C(CC[5]O)(F)3	C[5](N[5,6a]C[5,6a]C[6a])(C[5]O[5]N)(CCO)	C(C[5]N[5,6a]C[5])(CF3)(O)	C(CC[5]O)(F)3	C[5](N[5,6a]C[5,6a]C[6a])(C[5]O[5]N)(CCO){1|H<1>,2|C<3>}	118.6630	0.000	1	118.6630	0.000	1	118.6630	0.000	1	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6,6])(C[5]O[5]O)(CCO)	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6,6])(C[5]O[5]O)(CCO){1|C<4>,3|C<3>}	119.1550	0.180	2	119.1550	0.032	2	118.7845	0.194	4	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]N[6])(C[5]N[5]O)(CCO)	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]N[6])(C[5]N[5]O)(CCO){2|H<1>,3|C<4>}	118.4140	0.008	2	118.4140	0.000	2	118.7845	0.194	4	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCO)	C(C[5]C[5,6a]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCO){2|C<3>,2|H<1>}	114.0480	0.000	1	114.0480	0.000	1	116.1690	8.997	2	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCO)	C(C[5]C[5,6a]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCO){2|C<3>,3|H<1>}	118.2900	0.000	1	118.2900	0.000	1	116.1690	8.997	2	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO){2|H<1>}	118.6020	0.000	1	118.6020	0.000	1	119.5054	2.731	5	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]O)(C[5]O[5]C)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]O)(C[5]O[5]C)(CCO){1|C<3>,1|O<2>}	118.6330	0.000	1	118.2440	0.303	2	119.5054	2.731	5	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]O)(C[5]O[5]C)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]O)(C[5]O[5]C)(CCO){1|C<4>,1|O<2>}	117.8550	0.000	1	118.2440	0.303	2	119.5054	2.731	5	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(C[5]N[5]N)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(C[5]N[5]N)(CCO){1|Zn<4>,1|H<1>}	120.6050	0.000	1	121.2185	0.753	2	119.5054	2.731	5	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(C[5]N[5]N)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(C[5]N[5]N)(CCO){2|Zn<4>}	121.8320	0.000	1	121.2185	0.753	2	119.5054	2.731	5	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:N[5]-3:C-3:	C(C[5]C[5]N[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(N[5]C[5]O)(CCO)	C(C[5]C[5]N[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]C)(N[5]C[5]O)(CCO){1|C<4>,1|H<1>}	119.8200	0.000	1	119.8200	0.000	1	119.8200	0.000	1	119.4515	11.273	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:C-3:	C(C[5]C[5,6a]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(CCH)	C(C[5]C[5,6a]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(CCH){1|H<1>,1|N<3>,5|C<3>}	125.4830	0.238	2	125.4830	0.056	2	125.4830	0.056	2	123.2880	14.482	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	3:4:3:	C[5]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[5]-3:C[5]-4:C-3:	C(C[5]C[5]2)(CCl3)(O)	C(CC[5]O)(Cl)3	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCO)	C(C[5]C[5]2)(CCl3)(O)	C(CC[5]O)(Cl)3	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCO){2|C<4>,4|H<1>}	118.8980	0.000	1	118.8980	0.000	1	118.8980	0.000	1	123.2880	14.482	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:2:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5,5]2O)(O[5]C[5,5])(CCH)	C(C[5]C[5]O[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5,5]2O)(O[5]C[5,5])(CCH){2|C<4>,2|H<1>,3|O<2>}	125.2910	0.000	1	125.2910	0.000	1	125.7870	0.492	2	121.3083	12.333	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:2:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CCH){1|C<3>,1|H<1>,1|O<1>}	126.2830	0.000	1	126.2830	0.000	1	125.7870	0.492	2	121.3083	12.333	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:2:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:N[5]-2:C-3:	C(C[5]C[5,5,6]N[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5,6]C[5,5,6]2H)(N[5]N[5])(CCO)	C(C[5]C[5,5,6]N[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5,6]C[5,5,6]2H)(N[5]N[5])(CCO){1|C<3>,2|H<1>,3|C<4>}	119.5800	0.000	1	119.5800	0.000	1	119.5800	0.000	1	121.3083	12.333	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:2:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:N[5]-2:C-3:	C(C[5]C[5]N[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO)	C(C[5]C[5]N[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO){1|C<4>,1|H<1>,3|C<3>}	119.4990	0.000	1	118.8987	0.326	3	118.8987	0.326	3	121.3083	12.333	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:2:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:N[5]-2:C-3:	C(C[5]C[5]N[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO)	C(C[5]C[5]N[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO){2|C<4>,3|C<3>}	118.5985	0.333	2	118.8987	0.326	3	118.8987	0.326	3	121.3083	12.333	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:Cl-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(Cl)	C(CC[5]Cl)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]O)(CClC)	C(C[5]C[5]2)(CH3)(Cl)	C(CC[5]Cl)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]O)(CClC){1|S<4>,2|H<1>}	129.1225	0.086	2	129.1225	0.007	2	129.1225	0.007	2	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5]-3:C-3:	C(C[5]C[5,5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,5,6]C[6,6a]C[5,5]C[5,6])(C[5]N[5]O)(CCH)	C(C[5]C[5,5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,5,6]C[6,6a]C[5,5]C[5,6])(C[5]N[5]O)(CCH){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	128.0820	0.000	1	128.0820	0.000	1	128.0820	0.000	1	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:C-3:	C(C[5]C[5,5]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCH)	C(C[5]C[5,5]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCH){1|H<1>,2|C<4>}	125.8058	0.983	4	125.8058	0.966	4	125.8058	0.966	4	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5,6a]-3:C-3:	C(C[5]C[5,6a]C[5,6])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]N[5,6]C[6a]N[6])(C[5,6a]C[5,6a]C[6a])(CCH)	C(C[5]C[5,6a]C[5,6])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]N[5,6]C[6a]N[6])(C[5,6a]C[5,6a]C[6a])(CCH){2|H<1>,6|C<3>}	127.1950	0.000	1	127.1950	0.000	1	127.1950	0.000	1	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCH)	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCH){2|C<4>,5|H<1>}	129.2105	0.654	2	129.2747	0.226	3	129.2747	0.226	3	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCH)	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCH){3|C<4>,4|H<1>}	129.4030	0.000	1	129.2747	0.226	3	129.2747	0.226	3	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCH){2|C<4>}	125.8723	1.282	4	125.8723	1.643	4	126.3568	3.810	11	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5,6]CH)(C[5]N[5,6]O)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5,6]CH)(C[5]N[5,6]O)(CCH){1|C<3>,2|C<4>}	126.8230	0.000	1	126.8230	0.000	1	126.3568	3.810	11	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH){1|C<3>,2|H<1>}	128.3050	0.000	1	128.3050	0.000	1	126.3568	3.810	11	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	130.9070	0.000	1	130.9070	0.000	1	126.3568	3.810	11	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	124.3370	0.000	1	124.3370	0.000	1	126.3568	3.810	11	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){1|C<4>,3|H<1>}	125.5090	0.525	2	125.5090	0.275	2	126.3568	3.810	11	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|S<4>,2|H<1>}	125.0460	0.000	1	125.0460	0.000	1	126.3568	3.810	11	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5,6a]HP)(N[5]C[5,6a]C)(CCH)	C(C[5]C[5]N[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5,6a]HP)(N[5]C[5,6a]C)(CCH){2|C<3>}	126.7790	0.000	1	126.7790	0.000	1	126.7790	0.000	1	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4,5]-4:C[5]-3:C-3:	C(C[5]C[4,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[4,5]C[4,5,6]C[4]H)(C[5]N[5,6]H)(CCO)	C(C[5]C[4,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[4,5]C[4,5,6]C[4]H)(C[5]N[5,6]H)(CCO){1|C<3>,2|C<4>,2|H<1>}	119.7640	0.000	1	119.7640	0.000	1	119.7640	0.000	1	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C(C[5]C[5,5,6]C[5,6])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5,6]C[3x5,6]C[5,6]O)(C[5,6]C[5,5,6,6]O[6])(CCO)	C(C[5]C[5,5,6]C[5,6])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5,6]C[3x5,6]C[5,6]O)(C[5,6]C[5,5,6,6]O[6])(CCO){1|C<3>,1|O<2>,6|C<4>}	120.0540	0.000	1	120.0540	0.000	1	120.0540	0.000	1	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5]-3:C-3:	C(C[5]C[5,5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5,6]C[5,5,6]C[5,6]O)(C[5]C[5]H)(CCO)	C(C[5]C[5,5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5,6]C[5,5,6]C[5,6]O)(C[5]C[5]H)(CCO){1|C<3>,3|C<4>,3|H<1>}	118.0500	0.000	1	118.0500	0.000	1	120.1480	3.301	3	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[5]-3:C-3:	C(C[5]C[5,5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]O[5]C)(CCO)	C(C[5]C[5,5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]O[5]C)(CCO){1|C<3>,1|C<4>,3|H<1>,3|O<2>}	121.1970	0.000	2	121.1970	0.000	2	120.1480	3.301	3	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5]C[3x5]O[5]H)(C[5]O[5]C)(CCO)	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5]C[3x5]O[5]H)(C[5]O[5]C)(CCO){1|C<3>,2|C<4>}	117.0420	0.000	1	117.0420	0.000	1	119.2827	2.339	6	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5]H)(CCO)	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5]H)(CCO){1|C<3>,2|C<4>,4|H<1>}	118.7835	0.097	2	118.7835	0.009	2	119.2827	2.339	6	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]H)(CCO)	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]H)(CCO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	119.0290	0.000	1	119.0290	0.000	1	119.2827	2.339	6	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]O)(C[5]O[5]C)(CCO)	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]O)(C[5]O[5]C)(CCO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	121.0610	0.000	1	121.0610	0.000	1	119.2827	2.339	6	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]C)(CCO)	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]C)(CCO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	120.9970	0.000	1	120.9970	0.000	1	119.2827	2.339	6	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){1|C<3>,1|C<4>,5|H<1>}	118.9390	0.000	1	118.4542	0.199	11	118.6734	0.556	14	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){1|C<3>,2|C<4>,4|H<1>}	118.1890	0.275	4	118.4542	0.199	11	118.6734	0.556	14	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){1|O<2>,2|C<4>,4|H<1>}	118.7430	0.000	1	118.4542	0.199	11	118.6734	0.556	14	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){2|C<4>,5|H<1>}	118.5116	0.535	5	118.4542	0.199	11	118.6734	0.556	14	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CCO)	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CCO){1|C<3>,1|O<2>,3|H<1>}	120.8360	0.000	1	120.8360	0.000	1	118.6734	0.556	14	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]H)(CCO)	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]H)(CCO){1|C<3>,2|C<4>,4|H<1>}	118.8570	0.000	1	118.8570	0.000	1	118.6734	0.556	14	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]H)(CCO)	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]H)(CCO){2|C<4>,2|H<1>,3|C<3>}	118.7380	0.000	1	118.7380	0.000	1	118.6734	0.556	14	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(CCO){2|H<1>,4|C<3>}	119.1130	0.000	1	119.1130	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(CCO){2|C<3>}	118.6110	0.000	1	118.6110	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]H)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]H)(CCO){1|S<4>,2|H<1>}	119.0370	0.000	1	119.0370	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]CN)(C[5]O[5]C)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]CN)(C[5]O[5]C)(CCO){1|C<4>,1|O<2>}	119.5840	0.000	1	119.5840	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]CO)(C[5]O[5]C)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]CO)(C[5]O[5]C)(CCO){1|C<4>,1|O<2>}	121.7180	0.000	1	121.7180	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCO){2|C<3>,2|H<1>}	119.3100	0.000	1	119.3100	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCO){1|H<1>,1|O<1>}	121.3430	0.000	1	121.3430	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	119.8150	0.894	2	119.8150	0.799	2	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(CCO){1|H<1>,3|C<3>}	118.3025	1.688	2	118.3025	2.849	2	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO){3|C<3>}	119.6380	0.000	1	119.6380	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CCO){1|H<1>,4|C<3>}	119.5000	0.000	1	119.5000	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CCO){1|C<4>,2|C<3>}	118.3540	0.000	1	118.3540	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]C)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]C)(CCO){4|C<3>}	117.7975	0.186	2	117.7975	0.035	2	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCO)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCO){1|S<4>,2|H<1>}	116.9430	0.000	1	116.9430	0.000	1	119.1165	1.714	17	121.9021	16.675	65	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:Cl-1:	C-3:H-1:H-1:H-1:	C[4,5]-4:C[5]-4:C-3:	C(C[5]C[4,5]C[5])(CH3)(Cl)	C(CC[5]Cl)(H)3	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClC)	C(C[5]C[4,5]C[5])(CH3)(Cl)	C(CC[5]Cl)(H)3	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClC){1|C<3>,1|N<3>,1|O<1>}	128.8740	0.000	1	128.8740	0.000	1	128.8740	0.000	1	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	B[5]-4:P[5]-4:C-3:	C(C[5]B[5]P[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](B[5]C[6a]2C[5])(P[5]C[6a]2C[5])(CCH)	C(C[5]B[5]P[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](B[5]C[6a]2C[5])(P[5]C[6a]2C[5])(CCH){1|C<4>,1|H<1>,8|C<3>}	129.4285	0.964	2	129.4285	0.929	2	129.1753	0.456	4	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	B[5]-4:P[5]-4:C-3:	C(C[5]B[5]P[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](B[5]C[6a]2O[5])(P[5]C[6a]2C[5])(CCH)	C(C[5]B[5]P[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](B[5]C[6a]2O[5])(P[5]C[6a]2C[5])(CCH){1|H<1>,9|C<3>}	128.9220	0.427	2	128.9220	0.182	2	129.1753	0.456	4	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[4,5]-4:C[5]-4:C-3:	C(C[5]C[4,5]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[4,5]C[4,5]2H)(C[5]C[5]HH)(CCH)	C(C[5]C[4,5]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[4,5]C[4,5]2H)(C[5]C[5]HH)(CCH){1|C<3>,2|H<1>,3|C<4>}	125.7550	0.000	1	125.7550	0.000	1	125.7550	0.000	1	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6,6]-4:C[5]-4:C-3:	C(C[5]C[5,6,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]N[5,6]HH)(CCH)	C(C[5]C[5,6,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]N[5,6]HH)(CCH){1|C<4>,2|H<1>,4|C<3>}	124.4500	0.000	1	124.4500	0.000	1	124.4500	0.000	1	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[3x5,6]C[6]H)(C[5]N[5,5]HH)(CCH)	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[3x5,6]C[6]H)(C[5]N[5,5]HH)(CCH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	126.0680	0.000	1	126.0680	0.000	1	127.7488	1.725	8	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]2H)(C[5]N[5]HH)(CCH)	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]2H)(C[5]N[5]HH)(CCH){1|H<1>,2|C<3>,4|C<4>}	128.1720	0.000	2	128.1720	0.000	2	127.7488	1.725	8	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){1|O<2>,2|C<4>,4|H<1>}	127.4040	0.000	1	128.4638	0.914	4	127.7488	1.725	8	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){2|C<4>,5|H<1>}	128.8170	0.789	3	128.4638	0.914	4	127.7488	1.725	8	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6a]C[6])(C[5]N[5]HH)(CCH)	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,6]C[5,6]C[6a]C[6])(C[5]N[5]HH)(CCH){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	125.7230	0.000	1	125.7230	0.000	1	127.7488	1.725	8	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(CCH){1|C<3>,2|C<4>}	126.7255	1.053	2	126.7255	1.109	2	125.7086	0.608	9	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCH){1|C<4>,2|H<1>,3|C<3>}	125.7637	0.345	3	125.7637	0.119	3	125.7086	0.608	9	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|C<3>,1|H<1>,1|S<4>}	124.9770	0.000	1	124.9770	0.000	1	125.7086	0.608	9	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCH){1|H<1>,2|C<3>}	124.9020	0.000	1	124.9020	0.000	1	125.7086	0.608	9	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH){1|C<4>,1|H<1>,1|S<4>}	125.5150	0.000	1	125.5150	0.000	1	125.7086	0.608	9	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CCH)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CCH){1|C<3>}	125.2410	0.000	1	125.2410	0.000	1	125.7086	0.608	9	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:I-1:	C[5,5]-4:C[5]-4:C-3:	C(C[5]C[5,5]C[5])(CHHI)(H)	C(CC[5]H)(H)2(I)	C[5](C[5,5]C[5]3)(C[5]O[5]CC)(CCH)	C(C[5]C[5,5]C[5])(CHHI)(H)	C(CC[5]H)(H)2(I)	C[5](C[5,5]C[5]3)(C[5]O[5]CC)(CCH){1|H<1>,2|C<3>,2|O<1>}	125.2110	0.000	1	125.2110	0.000	1	125.2110	0.000	1	126.9743	2.978	25	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:1:1:1:	5:3:3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,5,6]-5:C[5]-3:C-3:	C(C[5]C[5,5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6]Ru)(C[5]N[5]O)(CCH)	C(C[5]C[5,5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6]Ru)(C[5]N[5]O)(CCH){2|H<1>,5|C<4>}	128.0030	0.000	1	128.0030	0.000	1	128.0030	0.000	1	128.0030	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:2:1:1:	3:2:3:	C[5]-3:C-4:H-1:	C-3:N-2:H-1:H-1:	C[5,6]-3:O[5]-2:C-3:	C(C[5]C[5,6]O[5])(CHHN)(H)	C(CC[5]H)(NN)(H)2	C[5](C[5,6]C[5,6]O[6])(O[5]C[5])(CCH)	C(C[5]C[5,6]O[5])(CHHN)(H)	C(CC[5]H)(NN)(H)2	C[5](C[5,6]C[5,6]O[6])(O[5]C[5])(CCH){1|C<4>,1|O<1>,1|O<2>}	124.3970	0.000	1	124.3970	0.000	1	124.3970	0.000	1	124.3970	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:2:1:1:	3:4:3:	C[5]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[5]-3:C[5]-4:C-3:	C(C[5]C[5]2)(CHHO)(O)	C(CC[5]O)(OC[6a])(H)2	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CCO)	C(C[5]C[5]2)(CHHO)(O)	C(CC[5]O)(OC[6a])(H)2	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	119.3170	0.000	1	119.3170	0.000	1	119.3170	0.000	1	119.3170	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:2:1:1:	4:2:3:	C[5]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CHHO)(H)	C(CC[5]H)(OC)(H)2	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CCH)	C(C[5]C[5]O[5])(CHHO)(H)	C(CC[5]H)(OC)(H)2	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CCH){2|C<3>}	123.8290	0.000	1	123.8290	0.000	1	123.8000	0.002	2	123.8513	0.009	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:2:1:1:	4:2:3:	C[5]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CHHO)(H)	C(CC[5]H)(OC)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CHHO)(H)	C(CC[5]H)(OC)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CCH){1|O<1>}	123.7710	0.000	1	123.7710	0.000	1	123.8000	0.002	2	123.8513	0.009	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:2:1:1:	4:2:3:	C[5]-3:C-4:I-1:	C-3:O-2:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CHHO)(I)	C(CC[5]I)(OC)(H)2	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CCI)	C(C[5]C[5]O[5])(CHHO)(I)	C(CC[5]I)(OC)(H)2	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CCI){1|N<3>,1|S<4>,3|C<3>}	123.9540	0.000	1	123.9540	0.000	1	123.9540	0.000	1	123.8513	0.009	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:1:1:	3:2:3:	C[5]-3:C-4:H-1:	C[6a]-3:C-3:H-1:H-1:	C[5]-3:Se[5]-2:C-3:	C(C[5]Se[5]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5]H)(H)2	C[5](C[5]C[5]C)(Se[5]C[5])(CCH)	C(C[5]Se[5]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5]H)(H)2	C[5](C[5]C[5]C)(Se[5]C[5])(CCH){2|N<2>}	125.6340	0.000	1	125.6340	0.000	1	125.6340	0.000	1	125.6340	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:1:1:	4:2:3:	C[5]-3:C-4:H-1:	C-3:C-3:F-1:F-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCFF)(H)	C(CC[5]H)(COO)(F)2	C[5](C[5]N[5]CC)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CCFF)(H)	C(CC[5]H)(COO)(F)2	C[5](C[5]N[5]CC)(O[5]C[5])(CCH){1|C<3>}	125.6070	0.000	1	125.6070	0.000	1	125.6070	0.000	1	125.6070	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])(CHHN)(H)	C(CC[5]H)(NCC)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCH)	C(C[5]C[5]N[5])(CHHN)(H)	C(CC[5]H)(NCC)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCH){2|C<4>,2|H<1>}	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	123.8185	5.481	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:1:1:	4:3:3:	C[5]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CHHN)(H)	C(NC[6a]2)(CC[5]H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCH)	C(C[5]C[5]2)(CHHN)(H)	C(NC[6a]2)(CC[5]H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCH){1|C<4>,2|H<1>}	125.4740	0.000	1	125.4740	0.000	1	125.4740	0.000	1	123.8185	5.481	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCC)(H)2	C[5](C[5]C[5]2H)(C[5]N[5]HH)(CCH)	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCC)(H)2	C[5](C[5]C[5]2H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<4>,3|H<1>}	131.4694	0.380	5	131.4694	0.144	5	131.4694	0.144	5	129.5334	11.091	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CHHN)(H)	C(CC[5]H)(NHS)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCH)	C(C[5]C[5]2)(CHHN)(H)	C(CC[5]H)(NHS)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCH){2|C<3>}	124.2590	0.000	1	124.2590	0.000	1	124.2590	0.000	1	129.5334	11.091	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:1:1:	4:4:3:	C[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-3:	C(C[5]C[5,5]C[5])(CN[5]HH)(H)	C(N[5]C[5]2)(CC[5]H)(H)2	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH)	C(C[5]C[5,5]C[5])(CN[5]HH)(H)	C(N[5]C[5]2)(CC[5]H)(H)2	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	125.1280	0.000	1	125.1280	0.000	1	125.1280	0.000	1	129.5334	11.091	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:3:1:	3:2:3:	C[5]-3:C-4:H-1:	C[5a]-3:C-3:C-3:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCH){2|O<1>}	125.9720	0.000	1	125.9720	0.000	1	125.9720	0.000	1	125.9720	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:4:3:	4:4:3:	C[5]-3:C-4:H-1:	C[6a]-3:C-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH){2|H<1>}	130.3870	0.000	1	130.3870	0.000	1	128.9864	0.683	7	128.9864	0.683	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:4:3:	4:4:3:	C[5]-3:C-4:H-1:	C[6a]-3:C-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|S<4>,3|H<1>}	128.5120	0.000	1	128.5120	0.000	1	128.9864	0.683	7	128.9864	0.683	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:3:4:3:	4:4:3:	C[5]-3:C-4:H-1:	C[6a]-3:C-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH){2|H<1>}	128.8012	0.660	5	128.8012	0.435	5	128.9864	0.683	7	128.9864	0.683	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	3:2:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,6]-3:O[5]-2:C-3:	C(C[5]C[5,6]O[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6])(O[5]C[5])(CCH)	C(C[5]C[5,6]O[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6])(O[5]C[5])(CCH){1|O<1>,2|C<4>,2|H<1>}	124.7570	0.000	1	124.7570	0.000	1	124.7570	0.000	1	126.7000	7.550	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	3:2:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCH){1|C<3>,1|C<4>,2|H<1>}	128.6430	0.000	1	128.6430	0.000	1	128.6430	0.000	1	126.7000	7.550	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,5a]-3:C[5,5a]-3:C-3:	C(C[5]C[5,5a]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5,5a]C[5,5a]C[5a])2(CCH)	C(C[5]C[5,5a]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5,5a]C[5,5a]C[5a])2(CCH){2|C<3>,2|H<1>,2|S<2>}	124.7780	0.000	2	124.7780	0.000	2	124.7780	0.000	2	122.0297	32.557	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C(C[5]C[5,6a]2)(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(CCH)	C(C[5]C[5,6a]2)(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(CCH){1|H<1>,5|C<3>}	127.3560	0.000	1	127.3560	0.000	1	127.3560	0.000	1	122.0297	32.557	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CCH)	C(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	125.0010	0.000	1	125.0010	0.000	1	125.0010	0.000	1	122.0297	32.557	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:N-4:H-1:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)(CHHN)(H)	C(CC[5]H)(NH3)(H)2	C[5](N[5]C[5]H)2(CCH)	C(C[5]N[5]2)(CHHN)(H)	C(CC[5]H)(NH3)(H)2	C[5](N[5]C[5]H)2(CCH){2|H<1>}	112.3630	0.000	1	112.3630	0.000	1	112.3630	0.000	1	122.0297	32.557	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5,6]-3:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CCHH)(O)	C(CC[5]O)(CCHO)(H)2	C[5](C[5,6]C[5,6,6]O[6])(C[5]O[5]O)(CCO)	C(C[5]C[5,6]C[5])(CCHH)(O)	C(CC[5]O)(CCHO)(H)2	C[5](C[5,6]C[5,6,6]O[6])(C[5]O[5]O)(CCO){3|C<4>}	117.9020	0.000	1	117.9020	0.000	1	117.9020	0.000	1	122.0297	32.557	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	3:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-3:	C(C[5]C[5,6a]C[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCH)	C(C[5]C[5,6a]C[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCH){1|H<1>,1|O<1>,2|C<3>}	124.4170	0.000	1	124.4170	0.000	1	124.4170	0.000	1	125.1910	1.198	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	3:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	N[5]-3:C[5]-4:C-3:	C(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH)	C(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH){2|N<3>,3|C<3>}	125.9650	0.000	1	125.9650	0.000	1	125.9650	0.000	1	125.1910	1.198	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:2:3:	C[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5]-4:N[5]-2:C-3:	C(C[5]C[5]N[5])(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a])(CCO)	C(C[5]C[5]N[5])(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a])(CCO){4|C<3>}	118.5150	0.000	1	118.5150	0.000	1	118.5150	0.000	1	118.5150	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]S)(CCH)	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]S)(CCH){1|C<4>}	123.0490	0.000	1	123.0490	0.000	1	123.0490	0.000	1	121.2950	18.109	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:C-4:F-1:F-1:	C[5,6]-4:N[5]-3:C-3:	C(C[5]C[5,6]N[5])(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CCO)	C(C[5]C[5,6]N[5])(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CCO){2|C<3>,4|C<4>,6|H<1>}	126.4650	0.000	1	126.4650	0.000	1	126.4650	0.000	1	121.2950	18.109	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCO)	C(C[5]C[5]2)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCO){4|H<1>}	118.3580	0.000	1	118.3580	0.000	1	117.8330	0.551	2	121.2950	18.109	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	C(C[5]C[5]2)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){2|C<3>,2|H<1>}	117.3080	0.000	1	117.3080	0.000	1	117.8330	0.551	2	121.2950	18.109	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-3:	C(C[5]C[5,5]C[5])(CCHH)(H)	C(CC[5]H)(CHHN)(H)2	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCH)	C(C[5]C[5,5]C[5])(CCHH)(H)	C(CC[5]H)(CHHN)(H)2	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCH){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	126.6620	0.000	1	126.6620	0.000	1	126.6620	0.000	1	127.0309	1.999	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CCH)	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CCH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	126.4250	0.000	1	126.4250	0.000	1	127.6335	1.321	4	127.0309	1.999	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCH)	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	126.8980	0.000	1	126.8980	0.000	1	127.6335	1.321	4	127.0309	1.999	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CHHN)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCH)	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CHHN)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	128.6055	0.271	2	128.6055	0.073	2	127.6335	1.321	4	127.0309	1.999	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)2(CCH)	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)2(CCH){4|H<1>}	127.4860	0.000	1	127.4860	0.000	1	126.0100	4.357	2	127.0309	1.999	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:1:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH)	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	124.5340	0.000	1	124.5340	0.000	1	126.0100	4.357	2	127.0309	1.999	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:2:1:	3:2:3:	C[5]-3:C-4:H-1:	C-3:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCHO)(H)	C(CC[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CCHO)(H)	C(CC[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH){1|H<1>,1|O<1>}	124.9620	0.000	1	124.9620	0.000	1	124.7965	0.055	2	124.7965	0.055	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:2:1:	3:2:3:	C[5]-3:C-4:H-1:	C-3:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCHO)(H)	C(CC[5]H)(CHHO)(OSi)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CCHO)(H)	C(CC[5]H)(CHHO)(OSi)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH){1|H<1>,1|O<1>}	124.6310	0.000	1	124.6310	0.000	1	124.7965	0.055	2	124.7965	0.055	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:3:1:	3:2:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCCH)(H)	C(CC[5]H)(CH3)(CCO)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CCCH)(H)	C(CC[5]H)(CH3)(CCO)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH){1|C<4>,1|O<1>}	125.2630	0.601	2	125.2630	0.361	2	125.2630	0.361	2	125.2630	0.361	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:3:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)(CCCH)(H)	C(CC[5]H)(CH3)(COO)(H)	C[5](N[5]C[6a]C[5])2(CCH)	C(C[5]N[5]2)(CCCH)(H)	C(CC[5]H)(CH3)(COO)(H)	C[5](N[5]C[6a]C[5])2(CCH){2|H<1>,4|C<3>}	127.0420	0.000	2	127.0420	0.000	2	127.0420	0.000	2	123.6360	34.803	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:3:1:	3:3:3:	C[5]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(CCO)	C(C[5]N[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(CCO){2|C<3>,2|H<1>}	116.8240	0.000	1	116.8240	0.000	1	116.8240	0.000	1	123.6360	34.803	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:3:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHN)(O)	C(CC[5]O)(CH3)(NCH)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO)	C(C[5]C[5]2)(CCHN)(O)	C(CC[5]O)(CH3)(NCH)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO){1|C<4>,3|C<3>}	119.7555	2.002	2	119.7555	4.007	2	119.7555	4.007	2	119.7555	4.007	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:3:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCCH)(H)	C(CC[5]H)(CH3)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH)	C(C[5]C[5]2)(CCCH)(H)	C(CC[5]H)(CH3)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH){1|C<4>,3|H<1>}	127.5005	0.698	2	127.5005	0.487	2	127.5005	0.487	2	126.8870	1.373	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:3:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHN)(H)	C(CC[5]H)(CH3)(NCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C(C[5]C[5]2)(CCHN)(H)	C(CC[5]H)(CH3)(NCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	125.6600	0.000	1	125.6600	0.000	1	125.6600	0.000	1	126.8870	1.373	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:1:	3:2:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](C[5]C[6a]C[5])(O[5]P[5])(CCH)	C(C[5]C[5]O[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](C[5]C[6a]C[5])(O[5]P[5])(CCH){1|C<4>,5|C<3>}	124.7480	0.000	1	124.7480	0.000	1	124.7480	0.000	1	124.7480	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH)	C(C[5]C[5,6a]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH){1|H<1>,1|O<1>,2|C<3>}	127.2250	0.000	1	127.2250	0.000	1	128.0817	0.587	3	125.6285	23.068	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	C(C[5]C[5,6a]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	128.5100	0.269	2	128.5100	0.072	2	128.0817	0.587	3	125.6285	23.068	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:1:	3:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCH)	C(C[5]C[5]2)(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCH){1|H<1>,3|C<3>}	126.7800	0.310	2	126.7800	0.096	2	126.7800	0.096	2	125.6285	23.068	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:1:	3:3:3:	C[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[5,6,6]-3:C[5]-3:C-3:	C(C[5]C[5,6,6]C[5])(CCCH)(O)	C(CC[5]O)(CCHH)(CH3)(H)	C[5](C[5,6,6]C[5,3x6]O[6,6])(C[5]O[5]O)(CCO)	C(C[5]C[5,6,6]C[5])(CCCH)(O)	C(CC[5]O)(CCHH)(CH3)(H)	C[5](C[5,6,6]C[5,3x6]O[6,6])(C[5]O[5]O)(CCO){3|C<4>}	115.9660	0.000	1	115.9660	0.000	1	115.9660	0.000	1	125.6285	23.068	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:1:	3:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	N[5]-3:C[5]-4:C-3:	C(C[5]C[5]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH)	C(C[5]C[5]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH){1|S<1>,2|C<3>,2|N<3>}	127.3063	1.148	3	127.3063	1.318	3	127.3063	1.318	3	127.3063	1.318	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:1:	4:2:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C[5]-4:S[5]-2:C-3:	C(C[5]C[5]S[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH)	C(C[5]C[5]S[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH){1|N<2>,2|N<3>}	126.5990	0.000	1	126.5990	0.000	1	126.5990	0.000	1	126.5990	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:1:	4:3:3:	C[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCCH)(O)	C(CC[5]O)(CCHO)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(CCO)	C(C[5]C[5]2)(CCCH)(O)	C(CC[5]O)(CCHO)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(CCO){1|C<3>,1|C<4>,2|H<1>}	120.1520	0.000	1	120.1520	0.000	1	120.1520	0.000	1	120.1520	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:1:	4:4:3:	C[5]-3:C-4:F-1:	C-3:C-4:N-4:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHN)(F)	C(CC[5]F)(CH3)(NH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCF)	C(C[5]C[5]2)(CCHN)(F)	C(CC[5]F)(CH3)(NH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCF){4|H<1>}	129.7550	0.000	1	129.7550	0.000	1	129.7550	0.000	1	130.3320	0.326	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:1:	4:4:3:	C[5]-3:C-4:H-1:	C-3:Si-4:Si-4:H-1:	C[5]-4:Si[5]-4:C-3:	C(C[5]Si[5]C[5])(CSi2H)(H)	C(CC[5]H)(SiC3)2(H)	C[5](C[5]C[5]SiH)(Si[5]C[5]CO)(CCH)	C(C[5]Si[5]C[5])(CSi2H)(H)	C(CC[5]H)(SiC3)2(H)	C[5](C[5]C[5]SiH)(Si[5]C[5]CO)(CCH){2|Si<4>,2|H<1>}	130.6205	0.391	2	130.6205	0.153	2	130.6205	0.153	2	130.3320	0.326	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:4:	3:2:3:	C[5]-3:C-4:I-1:	C-3:C-4:C-4:C-4:	C[5,6a]-3:O[5]-2:C-3:	C(C[5]C[5,6a]O[5])(CC3)(I)	C(CC[5]I)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCI)	C(C[5]C[5,6a]O[5])(CC3)(I)	C(CC[5]I)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCI){1|H<1>,1|O<1>,2|C<3>}	124.9310	0.000	1	124.9310	0.000	1	124.9310	0.000	1	124.9310	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:4:	3:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CC3)(H)	C(CC[5]H)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)	C(C[5]C[5,6a]C[5])(CC3)(H)	C(CC[5]H)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH){1|H<1>,3|C<3>}	132.0150	0.000	1	132.0150	0.000	1	132.0150	0.000	1	127.9260	41.627	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:4:	3:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	C[5](C[5]C[5]C[6])(C[5]O[5]O)(CCH)	C(C[5]C[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	C[5](C[5]C[5]C[6])(C[5]O[5]O)(CCH){1|C<3>,1|C<4>,2|H<1>}	132.1220	0.000	1	132.1220	0.000	1	130.6040	4.609	2	127.9260	41.627	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:4:	3:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCH)	C(C[5]C[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCH){1|H<1>,3|C<3>}	129.0860	0.000	1	129.0860	0.000	1	130.6040	4.609	2	127.9260	41.627	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:4:	3:3:3:	C[5]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(CC3)(O)	C(CC[5]O)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CCO)	C(C[5]C[5,6a]N[5])(CC3)(O)	C(CC[5]O)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CCO){1|H<1>,4|C<3>}	118.4810	0.000	1	118.4810	0.000	1	118.4810	0.000	1	127.9260	41.627	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:4:	3:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[5,6a]-3:B[5]-4:C-3:	C(C[5]C[5,6a]B[5])(CC3)(H)	C(CC[5]H)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(B[5]C[6a]C[5]N[6])(CCH)	C(C[5]C[5,6a]B[5])(CC3)(H)	C(CC[5]H)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(B[5]C[6a]C[5]N[6])(CCH){1|H<1>,7|C<3>}	134.1040	0.000	1	134.1040	0.000	1	134.1040	0.000	1	134.1040	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:4:	4:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	B[5]-4:S[5]-3:C-3:	C(C[5]B[5]S[5])(CC3)(H)	C(CC[5]H)(CH3)3	C[5](B[5]C[6a]2C[5])(S[5]C[6a]C[5])(CCH)	C(C[5]B[5]S[5])(CC3)(H)	C(CC[5]H)(CH3)3	C[5](B[5]C[6a]2C[5])(S[5]C[6a]C[5])(CCH){1|H<1>,7|C<3>}	133.9805	4.358	2	133.9805	18.991	2	133.9805	18.991	2	132.0340	20.862	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:4:	4:3:3:	C[5]-3:C-4:H-1:	C-3:Si-4:C-4:C-4:	C[5,6]-4:N[5]-3:C-3:	C(C[5]C[5,6]N[5])(CSiCC)(H)	C(CC[5]H)(SiCCO)(CH3)2	C[5](C[5,6]C[6]2O[5])(N[5]C[5]H)(CCH)	C(C[5]C[5,6]N[5])(CSiCC)(H)	C(CC[5]H)(SiCCO)(CH3)2	C[5](C[5,6]C[6]2O[5])(N[5]C[5]H)(CCH){1|O<1>,2|C<4>,4|H<1>}	128.1410	0.000	1	128.1410	0.000	1	128.1410	0.000	1	132.0340	20.862	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:4:	4:4:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	B[5]-4:P[5]-4:C-3:	C(C[5]B[5]P[5])(CC3)(H)	C(CC[5]H)(CH3)3	C[5](B[5]C[6a]2O[5])(P[5]C[6a]C[5]H)(CCH)	C(C[5]B[5]P[5])(CC3)(H)	C(CC[5]H)(CH3)3	C[5](B[5]C[6a]2O[5])(P[5]C[6a]C[5]H)(CCH){1|C<2>,1|C<4>,6|C<3>}	135.3085	0.769	2	135.3085	0.591	2	135.3085	0.591	2	135.3085	0.591	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	3:4:4:4:	5:3:3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	P[5]-5:P[5]-3:C-3:	C(C[5]P[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	C[5](P[5]C[6a]C[5]AlC)(P[5]C[6a]C[5])(CCH)	C(C[5]P[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	C[5](P[5]C[6a]C[5]AlC)(P[5]C[6a]C[5])(CCH){1|C<4>,4|C<3>}	131.8185	1.744	2	131.8185	3.043	2	131.8185	3.043	2	131.8185	3.043	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)(CCHH)(O)	C(CC[5a]CH)(CC[5]O)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCO)	C(C[5]N[5]2)(CCHH)(O)	C(CC[5a]CH)(CC[5]O)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCO){2|H<1>}	116.2220	0.000	1	116.2220	0.000	1	118.1267	4.885	3	117.5157	4.749	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)(CCHH)(O)	C(CC[6a]HH)(CC[5]O)(H)2	C[5](N[5]C[5]C)2(CCO)	C(C[5]N[5]2)(CCHH)(O)	C(CC[6a]HH)(CC[5]O)(H)2	C[5](N[5]C[5]C)2(CCO){2|H<1>}	120.5500	0.000	1	120.5500	0.000	1	118.1267	4.885	3	117.5157	4.749	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:1:1:	3:3:3:	C[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)(CCHH)(O)	C(CC[6a]IrH)(CC[5]O)(H)2	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CCO)	C(C[5]N[5]2)(CCHH)(O)	C(CC[6a]IrH)(CC[5]O)(H)2	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CCO){2|H<1>}	117.6080	0.000	1	117.6080	0.000	1	118.1267	4.885	3	117.5157	4.749	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:1:1:	3:3:3:	C[5]-3:C-4:O-1:	P-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CHHP)(O)	C(PC[6a]3)(CC[5]O)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCO)	C(C[5]C[5]2)(CHHP)(O)	C(PC[6a]3)(CC[5]O)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCO){1|C<4>}	115.6830	0.000	1	115.6830	0.000	1	115.6830	0.000	1	117.5157	4.749	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:1:1:	3:4:3:	C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-4:C-3:	C(C[5]C[5]2)(CC[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCH)	C(C[5]C[5]2)(CC[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCH){1|C<4>,1|O<2>}	122.7230	0.000	1	122.7230	0.000	1	122.7230	0.000	1	122.7230	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]HH)(CC[5]H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCH)	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]HH)(CC[5]H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	130.7930	0.000	1	130.7930	0.000	1	130.7930	0.000	1	127.4304	5.030	5	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C[6]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[3,6]C[6,6]H)(CC[5]H)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]O)(CCH)	C(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[3,6]C[6,6]H)(CC[5]H)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]O)(CCH){2|H<1>}	125.6560	0.000	1	125.6560	0.000	1	126.5898	1.996	4	127.4304	5.030	5	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:1:1:	4:3:3:	C[5]-3:C-4:H-1:	C[6]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]O)(CCH)	C(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]O)(CCH){2|H<1>}	126.9010	1.553	3	126.9010	2.413	3	126.5898	1.996	4	127.4304	5.030	5	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:3:2:	4:3:3:	C[5]-3:C-4:H-1:	C[5]-4:C-3:C-3:O-2:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CC[5]CO)(H)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH)	C(C[5]C[5]2)(CC[5]CO)(H)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH){1|C<4>,3|H<1>}	132.7300	0.000	1	132.7300	0.000	1	132.7300	0.000	1	132.7300	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:4:1:	3:2:3:	C[5]-3:C-4:H-1:	C[3]-4:C-3:C-4:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CC[3]CH)(H)	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CC[3]CH)(H)	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH){1|C<4>,1|O<1>}	126.8685	2.519	2	126.8685	6.347	2	126.8685	6.347	2	124.3543	5.752	9	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:4:1:	3:2:3:	C[5]-3:C-4:H-1:	C[5,5]-4:C-3:C-4:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CC[5,5]CH)(H)	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CC[5,5]CH)(H)	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH){1|C<4>,1|O<1>}	124.3528	0.605	6	124.3528	0.366	6	124.3528	0.366	6	124.3543	5.752	9	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:4:1:	3:2:3:	C[5]-3:C-4:H-1:	C[5]-4:C-3:C-4:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCH)	C(C[5]C[5]O[5])(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCH){1|C<4>,1|H<1>,1|O<1>}	119.3350	0.000	1	119.3350	0.000	1	119.3350	0.000	1	124.3543	5.752	9	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:4:1:	3:3:3:	C[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCCH)(O)	C(CC[3]HH)(CC[5]O)(CH3)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CCO)	C(C[5]C[5]2)(CCCH)(O)	C(CC[3]HH)(CC[5]O)(CH3)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CCO){1|C<3>,2|H<1>}	116.4530	0.000	1	116.4530	0.000	1	116.4530	0.000	1	116.4530	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:4:1:	4:3:3:	C[5]-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH)	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH){1|H<1>,2|C<3>}	123.6450	0.000	1	123.6450	0.000	1	123.8945	0.125	2	123.8945	0.125	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:1:	4:3:4:1:	4:3:3:	C[5]-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH)	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH){1|H<1>,2|C<3>}	124.1440	0.000	1	124.1440	0.000	1	123.8945	0.125	2	123.8945	0.125	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	3:2:3:	C[5]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])(CH3)(NO)	C(CC[5]N)(H)3	C[5](C[5]C[5]H)(N[5]N[5])(CCN)	C(C[5]C[5]N[5])(CH3)(NO)	C(CC[5]N)(H)3	C[5](C[5]C[5]H)(N[5]N[5])(CCN){1|H<1>}	122.7930	0.000	1	122.7930	0.000	1	122.7930	0.000	1	122.7930	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(CCO)	C(C[5]C[5,6]C[5])(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(CCO){1|O<1>,2|C<4>}	125.1245	0.112	2	125.1245	0.013	2	125.1245	0.013	2	125.0145	3.689	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C(C[5]C[5,6a]2)(CH3)(OC)	C(CC[5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)	C(C[5]C[5,6a]2)(CH3)(OC)	C(CC[5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	128.5350	0.000	1	128.5350	0.000	1	128.5350	0.000	1	125.0145	3.689	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5]C[5]C)2(CCO)	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5]C[5]C)2(CCO){1|C<3>,1|H<1>}	126.1330	0.000	1	126.1330	0.000	1	125.3167	1.131	3	125.0145	3.689	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO)	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO){1|C<3>,2|H<1>}	124.1140	0.000	1	124.1140	0.000	1	125.3167	1.131	3	125.0145	3.689	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCO)	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	125.7030	0.000	1	125.7030	0.000	1	125.3167	1.131	3	125.0145	3.689	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	3:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(CH3)(OCu)	C(CC[5]O)(H)3	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CCO)	C(C[5]C[5]N[5])(CH3)(OCu)	C(CC[5]O)(H)3	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CCO){1|H<1>,3|C<3>}	122.6910	0.243	2	122.6910	0.059	2	122.6910	0.059	2	125.0145	3.689	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	3:4:3:	C[5]-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C[5,6a]-3:Si[5]-4:C-3:	C(C[5]C[5,6a]Si[5])(CH3)(CC)	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a,6a]C[6a])(Si[5]C[5,6a]CC)(CCC)	C(C[5]C[5,6a]Si[5])(CH3)(CC)	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a,6a]C[6a])(Si[5]C[5,6a]CC)(CCC){1|H<1>,3|C<3>}	126.0890	0.000	1	126.0890	0.000	1	126.0890	0.000	1	126.0890	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CN)	C(CC[5]C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCC)	C(C[5]C[5]2)(CH3)(CN)	C(CC[5]C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCC){1|C<3>,1|C<4>,4|H<1>}	124.1890	0.000	1	124.1890	0.000	1	124.1890	0.000	1	122.5939	10.093	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:3:3:	C[5]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(NO)	C(CC[5]N)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCN)	C(C[5]C[5,6]C[5])(CH3)(NO)	C(CC[5]N)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCN){1|C<3>,1|C<4>,5|H<1>}	119.6660	0.000	1	119.6660	0.000	1	119.6660	0.000	1	122.5939	10.093	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:3:3:	C[5]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(NN)	C(CC[5]N)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(CCN)	C(C[5]C[5]2)(CH3)(NN)	C(CC[5]N)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(CCN){1|C<3>,1|C<4>,2|H<1>}	120.4150	0.000	1	120.4150	0.000	1	120.5470	0.035	2	122.5939	10.093	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:3:3:	C[5]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(NN)	C(CC[5]N)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCN)	C(C[5]C[5]2)(CH3)(NN)	C(CC[5]N)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCN){1|C<3>,1|C<4>,2|H<1>}	120.6790	0.000	1	120.6790	0.000	1	120.5470	0.035	2	122.5939	10.093	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(OC)	C(CC[5]O)(H)3	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO)	C(C[5]C[5,6]C[5])(CH3)(OC)	C(CC[5]O)(H)3	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO){1|C<4>,2|C<3>,4|H<1>}	125.3960	0.000	1	125.3960	0.000	1	125.3960	0.000	1	122.5939	10.093	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(OAl)	C(CC[5]O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)	C(C[5]C[5]2)(CH3)(OAl)	C(CC[5]O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCO){4|H<1>}	119.9480	0.633	3	119.9480	0.400	3	123.0313	14.480	6	122.5939	10.093	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|S<4>,2|C<3>,2|H<1>}	125.3070	0.000	1	125.3070	0.000	1	123.0313	14.480	6	122.5939	10.093	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO)	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO){1|C<4>,3|C<3>}	123.9130	0.000	1	123.9130	0.000	1	123.0313	14.480	6	122.5939	10.093	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(OP)	C(CC[5]O)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C(C[5]C[5]2)(CH3)(OP)	C(CC[5]O)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	129.1240	0.000	1	129.1240	0.000	1	123.0313	14.480	6	122.5939	10.093	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)(CN)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C(C[5]C[5]2)(CH3)(CN)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	124.3580	0.000	1	124.3580	0.000	1	124.3580	0.000	1	128.0320	10.622	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:4:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)(OC)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C(C[5]C[5,6]C[5])(CH3)(OC)	C(CC[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<4>,2|H<1>,3|C<3>}	129.1630	0.000	1	129.1630	0.000	1	129.1630	0.000	1	128.0320	10.622	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	4:4:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)(OS)	C(CC[5]O)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)	C(C[5]C[5]2)(CH3)(OS)	C(CC[5]O)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO){1|H<1>,3|C<3>}	130.5750	0.000	1	130.5750	0.000	1	130.5750	0.000	1	128.0320	10.622	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:1:1:1:	5:3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5,6]-5:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(OC)	C(CC[5]O)(H)3	C[5](C[5,6]C[5]C[6]2Ru)(C[5]N[5]O)(CCO)	C(C[5]C[5,6]C[5])(CH3)(OC)	C(CC[5]O)(H)3	C[5](C[5,6]C[5]C[6]2Ru)(C[5]N[5]O)(CCO){3|C<4>,4|H<1>}	125.7330	0.000	1	125.7330	0.000	1	125.7330	0.000	1	125.7330	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:4:1:1:	4:3:3:	C[5]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[3x5,6]-4:C[5]-3:C-3:	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,5]O[5,6])(C[5]O[5]O)(CCO)	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,5]O[5,6])(C[5]O[5]O)(CCO){3|C<3>,3|C<4>}	128.5230	1.674	2	128.5230	2.804	2	128.5230	2.804	2	127.0252	3.987	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:4:1:1:	4:3:3:	C[5]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[5,5,6,6]-4:C[5]-3:C-3:	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO)	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO){1|C<3>,1|H<1>,4|C<4>}	125.2250	0.000	1	125.2250	0.000	1	125.2250	0.000	1	127.0252	3.987	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:4:1:1:	4:3:3:	C[5]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)	C(C[5]C[5]2)(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO){1|C<4>,3|H<1>}	125.8300	0.000	1	125.8300	0.000	1	125.8300	0.000	1	127.0252	3.987	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:4:4:1:	3:3:3:	C[5]-3:C-4:O-2:	C-3:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCCH)(OH)	C(CC[5]O)(CH3)2(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CCO)	C(C[5]C[5]2)(CCCH)(OH)	C(CC[5]O)(CH3)2(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CCO){2|C<3>}	127.8910	0.000	1	127.8910	0.000	1	127.8910	0.000	1	127.8910	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:4:4:1:	4:3:3:	C[5]-3:C-4:O-2:	C-3:C-4:C-4:H-1:	C[5,5,6,6]-4:C[5]-3:C-3:	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	C(CC[5]O)(CCHH)(CH3)(H)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO)	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	C(CC[5]O)(CCHH)(CH3)(H)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO){1|C<3>,1|H<1>,4|C<4>}	126.0320	0.354	2	126.0320	0.125	2	126.0320	0.125	2	126.4497	0.586	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:4:4:1:	4:3:3:	C[5]-3:C-4:O-2:	C-3:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCCH)(OH)	C(CC[5]O)(CH3)2(H)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CCO)	C(C[5]C[5]2)(CCCH)(OH)	C(CC[5]O)(CH3)2(H)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CCO){1|C<3>,3|C<4>}	127.2850	0.000	1	127.2850	0.000	1	127.2850	0.000	1	126.4497	0.586	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:4:4:4:	3:3:3:	C[5]-3:C-4:O-2:	C-3:C-4:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C-3:	C(C[5]C[5,6a]2)(CC3)(OC)	C(CC[5]O)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)	C(C[5]C[5,6a]2)(CC3)(OC)	C(CC[5]O)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	130.5960	0.000	1	130.5960	0.000	1	130.5960	0.000	1	130.5960	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	3:4:4:4:	4:4:3:	C[5]-3:C-4:C-2:	C-3:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CC3)(CN)	C(CC[5]C)(CH3)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C(C[5]C[5]2)(CC3)(CN)	C(CC[5]C)(CH3)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	131.0560	0.468	2	131.0560	0.219	2	131.0560	0.219	2	131.0560	0.219	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	4:3:1:1:	4:3:3:	C[5]-3:C-4:O-2:	C[6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CC[6]HH)(OH)	C(C[6]C[6]2Cl)(CC[5]O)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO)	C(C[5]C[5,6]C[5])(CC[6]HH)(OH)	C(C[6]C[6]2Cl)(CC[5]O)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO){1|C<4>,2|C<3>,4|H<1>}	126.4010	0.069	2	126.4010	0.005	2	125.7313	0.615	4	125.7313	0.615	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	4:3:1:1:	4:3:3:	C[5]-3:C-4:O-2:	C[6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CC[6]HH)(OSi)	C(C[6]C[6]2O)(CC[5]O)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]O)(CCO)	C(C[5]C[5,6]C[5])(CC[6]HH)(OSi)	C(C[6]C[6]2O)(CC[5]O)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]O)(CCO){2|C<3>,4|H<1>}	125.0615	0.213	2	125.0615	0.045	2	125.7313	0.615	4	125.7313	0.615	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:2:	4:3:3:1:	4:2:3:	C[5]-3:C-4:N-2:	C-4:C-3:C-3:H-1:	C[5]-4:S[5]-2:C-3:	C(C[5]C[5]S[5])(CCCH)(NN)	C(CC[6a]CH)(CC[5]N)(COO)(H)	C[5](C[5]C[5]HH)(S[5]C[5])(CCN)	C(C[5]C[5]S[5])(CCCH)(NN)	C(CC[6a]CH)(CC[5]N)(COO)(H)	C[5](C[5]C[5]HH)(S[5]C[5])(CCN){2|H<1>}	119.9820	0.000	1	119.9820	0.000	1	119.9820	0.000	1	119.9820	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]H)(CCC)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]H)(CCC){1|C<3>,2|O<2>,3|C<4>}	116.7040	0.000	1	116.7040	0.000	1	114.7590	7.566	2	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]H)(CCC)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]H)(CCC){3|C<4>,3|H<1>}	112.8140	0.000	1	112.8140	0.000	1	114.7590	7.566	2	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CH3)(CHO)	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCC)	C(C[5]C[5,6a]C[5])(CH3)(CHO)	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCC){1|H<1>,5|C<3>}	124.2430	0.000	1	124.2430	0.000	1	124.2430	0.000	1	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[4a]C[5])(C[5]C[5]C)(CCC)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[4a]C[5])(C[5]C[5]C)(CCC){1|C<4>,1|H<1>,2|C<3>}	119.5860	0.000	1	119.5860	0.000	1	117.7582	0.870	6	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[5,6]C)(C[5]C[5,6]H)(CCC)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[5,6]C)(C[5]C[5,6]H)(CCC){2|C<4>}	117.2780	0.000	1	117.2780	0.000	1	117.7582	0.870	6	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCC)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(C[5]C[5]H)(CCC){2|H<1>}	117.7000	0.092	2	117.7000	0.008	2	117.7582	0.870	6	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[5]H)(C[5]C[5]O)(CCC)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[5]H)(C[5]C[5]O)(CCC){1|O<1>,2|C<4>}	117.1050	0.000	1	117.1050	0.000	1	117.7582	0.870	6	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CHH)	C(CC[5]C)(H)3	C[5](C[5]C[6a]C[5])(C[5]N[5]C)(CCC)	C(C[5]C[5]2)(CH3)(CHH)	C(CC[5]C)(H)3	C[5](C[5]C[6a]C[5])(C[5]N[5]C)(CCC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	117.1800	0.000	1	117.1800	0.000	1	117.7582	0.870	6	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(CH3)(CHH)	C(CC[5]C)(H)3	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CCC)	C(C[5]C[5]N[5])(CH3)(CHH)	C(CC[5]C)(H)3	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CCC){1|B<4>,1|C<4>}	118.2730	0.000	1	118.2730	0.000	1	118.2730	0.000	1	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](N[5]C[5]O)2(CCC)	C(C[5]N[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](N[5]C[5]O)2(CCC){4|C<4>}	117.6930	0.419	2	117.6930	0.175	2	117.6930	0.175	2	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CH3)(NHH)	C(CC[5]N)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN)	C(C[5]C[5,6a]C[5])(CH3)(NHH)	C(CC[5]N)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN){2|C<3>,2|H<1>}	122.2495	0.354	12	122.2495	0.126	12	122.2538	0.104	15	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CH3)(NHN)	C(CC[5]N)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCN)	C(C[5]C[5,6a]C[5])(CH3)(NHN)	C(CC[5]N)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCN){2|C<3>,2|C<4>}	122.2710	0.188	3	122.2710	0.035	3	122.2538	0.104	15	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(NCC)	C(CC[5]N)(H)3	C[5](C[5]C[5]H)2(CCN)	C(C[5]C[5]2)(CH3)(NCC)	C(CC[5]N)(H)3	C[5](C[5]C[5]H)2(CCN){2|H<1>}	120.4780	0.000	1	120.4780	0.000	1	122.7102	1.759	5	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(NCH)	C(CC[5]N)(H)3	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	C(C[5]C[5]2)(CH3)(NCH)	C(CC[5]N)(H)3	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	122.9390	0.000	1	123.2500	0.193	2	122.7102	1.759	5	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(NCH)	C(CC[5]N)(H)3	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	C(C[5]C[5]2)(CH3)(NCH)	C(CC[5]N)(H)3	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<4>}	123.5610	0.000	1	123.2500	0.193	2	122.7102	1.759	5	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(NHN)	C(CC[5]N)(H)3	C[5](C[5]C[5,6a]O)2(CCN)	C(C[5]C[5]2)(CH3)(NHN)	C(CC[5]N)(H)3	C[5](C[5]C[5,6a]O)2(CCN){2|C<3>}	123.8400	0.000	1	123.8400	0.000	1	122.7102	1.759	5	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:3:3:	C[5]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(NHN)	C(CC[5]N)(H)3	C[5](C[5]C[5]O)(C[5]N[5]O)(CCN)	C(C[5]C[5]2)(CH3)(NHN)	C(CC[5]N)(H)3	C[5](C[5]C[5]O)(C[5]N[5]O)(CCN){1|C<4>,2|H<1>}	122.7330	0.000	1	122.7330	0.000	1	122.7102	1.759	5	120.6665	7.613	32	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:4:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	116.8025	0.316	2	117.0033	0.171	3	117.0200	0.115	4	118.9870	9.373	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:4:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	117.4050	0.000	1	117.0033	0.171	3	117.0200	0.115	4	118.9870	9.373	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:4:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,6]-3:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HO)(CCC)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HO)(CCC){1|C<3>,2|H<1>,3|C<4>}	117.0700	0.000	1	117.0700	0.000	1	117.0200	0.115	4	118.9870	9.373	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:4:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5,6]-3:C[5]-4:C-3:	C(C[5]N[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(CCC)	C(C[5]N[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(CCC){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	122.7090	0.000	1	122.7090	0.000	1	122.7090	0.000	1	118.9870	9.373	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	3:4:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5,6]-3:P[5]-4:C-3:	C(C[5]N[5,6]P[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](N[5,6]C[5,6]C[6])(P[5]C[5]AuC)(CCC)	C(C[5]N[5,6]P[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](N[5,6]C[5,6]C[6])(P[5]C[5]AuC)(CCC){1|N<3>,1|O<1>,2|C<4>}	123.1330	0.000	1	123.1330	0.000	1	123.1330	0.000	1	118.9870	9.373	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:2:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,6]-4:N[5]-2:C-3:	C(C[5]C[5,6]N[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CCC)	C(C[5]C[5,6]N[5])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CCC){1|O<2>,3|C<4>,3|H<1>}	116.3347	0.146	3	116.3347	0.021	3	116.3347	0.021	3	117.7272	7.771	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:2:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5]C[5]HN)(O[5]C[5])(CCC)	C(C[5]C[5]O[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5]C[5]HN)(O[5]C[5])(CCC){1|O<1>,2|H<1>}	121.9050	0.000	1	121.9050	0.000	1	121.9050	0.000	1	117.7272	7.771	4	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CBrHH)(CCH)	C(CC[5]C)(Br)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCC)	C(C[5]C[5]2)(CBrHH)(CCH)	C(CC[5]C)(Br)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCC){1|O<1>,2|C<3>}	119.3200	0.000	1	119.3200	0.000	1	119.3200	0.000	1	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5,6]-3:C-3:	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC)	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	116.4460	0.000	1	116.6767	0.082	3	116.6767	0.082	3	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5,6]-3:C-3:	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC)	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC){2|C<3>,2|H<1>,3|C<4>}	116.7920	0.288	2	116.6767	0.082	3	116.6767	0.082	3	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,5]-4:N[5]-3:C-3:	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|C<4>,1|N<2>,6|C<3>}	127.4910	0.000	1	125.8844	3.544	5	125.4387	3.211	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,5]-4:N[5]-3:C-3:	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,1|N<2>,7|C<3>}	122.7970	0.000	1	125.8844	3.544	5	125.4387	3.211	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,5]-4:N[5]-3:C-3:	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,2|C<4>,5|C<3>}	126.1610	0.000	1	125.8844	3.544	5	125.4387	3.211	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,5]-4:N[5]-3:C-3:	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,3|C<4>,5|C<3>}	125.6930	0.000	1	125.8844	3.544	5	125.4387	3.211	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,5]-4:N[5]-3:C-3:	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){3|C<4>,5|C<3>}	127.2800	0.000	1	125.8844	3.544	5	125.4387	3.211	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5,5]-4:N[5]-3:C-3:	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC)	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC){1|N<2>,2|C<4>,5|C<3>}	124.3245	1.271	2	124.3245	1.615	2	125.4387	3.211	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]H)(CCC)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]H)(CCC){2|C<4>,2|O<2>,3|H<1>}	114.0570	0.000	1	114.0570	0.000	1	117.5326	10.611	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(CCC)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(CCC){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	115.7920	0.133	2	115.7920	0.018	2	117.5326	10.611	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CHH)	C(CC[5]C)(H)3	C[5](C[5]C[3x5]HO)(C[5]C[3x5]C)(CCC)	C(C[5]C[5]2)(CH3)(CHH)	C(CC[5]C)(H)3	C[5](C[5]C[3x5]HO)(C[5]C[3x5]C)(CCC){2|C<4>,2|O<2>}	117.2320	0.000	1	117.2320	0.000	1	117.5326	10.611	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CHH)	C(CC[5]C)(H)3	C[5](C[5]C[5,6a]P[6]H)(C[5]C[5,6a]C)(CCC)	C(C[5]C[5]2)(CH3)(CHH)	C(CC[5]C)(H)3	C[5](C[5]C[5,6a]P[6]H)(C[5]C[5,6a]C)(CCC){1|O<1>,2|C<3>,2|O<2>}	117.3180	0.000	1	117.3180	0.000	1	117.5326	10.611	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(CHH)	C(CC[5]C)(H)3	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCC)	C(C[5]C[5]2)(CH3)(CHH)	C(CC[5]C)(H)3	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCC){1|O<1>}	118.3140	0.000	1	118.3140	0.000	1	117.5326	10.611	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC)	C(C[5]C[5]2)(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC){2|C<3>,2|H<1>}	124.2230	0.000	1	124.2230	0.000	1	117.5326	10.611	7	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(NCC)	C(CC[5]N)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(CCN)	C(C[5]C[5]2)(CH3)(NCC)	C(CC[5]N)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(CCN){1|B<4>,1|C<3>,2|H<1>}	117.3030	0.925	2	117.3030	0.855	2	119.0978	7.454	6	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(NCC)	C(CC[5]N)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN)	C(C[5]C[5]2)(CH3)(NCC)	C(CC[5]N)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN){2|H<1>}	118.5407	0.824	3	118.5407	0.680	3	119.0978	7.454	6	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:3:3:	C[5]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(NHH)	C(CC[5]N)(H)3	C[5](C[5]C[3,5]CH)(C[5]C[5]O)(CCN)	C(C[5]C[5]2)(CH3)(NHH)	C(CC[5]N)(H)3	C[5](C[5]C[3,5]CH)(C[5]C[5]O)(CCN){2|C<4>,2|H<1>}	124.3590	0.000	1	124.3590	0.000	1	119.0978	7.454	6	120.1973	17.721	24	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)(CCO)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C(C[5]C[5]2)(CH3)(CCO)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){2|C<3>,2|H<1>}	121.8310	0.000	1	121.8310	0.000	1	121.9660	0.036	2	121.9660	0.036	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C(C[5]C[5]2)(CH3)(COO)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	122.1010	0.000	1	122.1010	0.000	1	121.9660	0.036	2	121.9660	0.036	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:3:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CC[5]C)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCC)	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CC[5]C)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCC){1|O<1>,2|N<3>}	114.6590	0.000	1	114.6590	0.000	1	118.7150	32.902	2	118.7150	32.902	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:3:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CCHH)(COO)	C(CC[6a]O)(CC[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5,6a]C[5])(CCHH)(COO)	C(CC[6a]O)(CC[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	122.7710	0.000	1	122.7710	0.000	1	118.7150	32.902	2	118.7150	32.902	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:3:1:1:	4:3:3:	C[5]-3:C-4:N-3:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C(C[6a]C[6a]2)(CC[5]N)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCN)	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C(C[6a]C[6a]2)(CC[5]N)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCN){2|H<1>}	122.4280	0.000	1	122.4280	0.000	1	121.4010	2.109	2	121.4010	2.109	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:3:1:1:	4:3:3:	C[5]-3:C-4:N-3:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C(C[6a]C[6a]2)(CC[5]N)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]O)(CCN)	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C(C[6a]C[6a]2)(CC[5]N)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]O)(CCN){1|C<4>,1|O<1>}	120.3740	0.000	1	120.3740	0.000	1	121.4010	2.109	2	121.4010	2.109	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:3:1:1:	4:4:3:	C[5]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CCHH)(COO)	C(CC[5]C)(COO)(H)2	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCC)	C(C[5]C[5,6]C[5])(CCHH)(COO)	C(CC[5]C)(COO)(H)2	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCC){1|C<3>,2|C<4>,2|H<1>}	120.7730	0.000	1	120.7730	0.000	1	120.7730	0.000	1	122.2163	1.628	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:3:1:1:	4:4:3:	C[5]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[5]C)(H)2	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(CCC)	C(C[5]C[5]2)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[5]C)(H)2	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(CCC){1|C<3>,1|H<1>,1|N<2>}	122.9380	0.363	2	122.9380	0.132	2	122.9380	0.132	2	122.2163	1.628	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[5,6]-3:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C(CC[5]C)(CCCN)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCC)	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C(CC[5]C)(CCCN)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCC){1|C<3>,2|C<4>,3|H<1>}	119.3645	0.309	2	119.3645	0.095	2	119.3645	0.095	2	120.8524	9.153	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCC)	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCC){1|H<1>,2|C<3>}	118.1450	0.000	1	118.1450	0.000	1	120.4255	10.401	2	120.8524	9.153	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	C(CC[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	C(CC[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	122.7060	0.000	1	122.7060	0.000	1	120.4255	10.401	2	120.8524	9.153	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C[5](C[5]C[5]C)2(CCC)	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C[5](C[5]C[5]C)2(CCC){1|C<2>,1|N<3>}	120.2220	0.000	1	120.2220	0.000	1	118.6470	4.961	2	120.8524	9.153	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(CCC)	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(CCC){1|O<1>,3|C<3>}	117.0720	0.000	1	117.0720	0.000	1	118.6470	4.961	2	120.8524	9.153	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:1:1:	3:3:3:	C[5]-3:C-4:N-3:	C-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(NHN)	C(CC[5]N)(CCHH)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	C(C[5]C[5]2)(CCHH)(NHN)	C(CC[5]N)(CCHH)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	125.2370	0.000	1	125.2370	0.000	1	124.9725	0.140	2	120.8524	9.153	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:1:1:	3:3:3:	C[5]-3:C-4:N-3:	C-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(NHN)	C(CC[5]N)(CH3)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	C(C[5]C[5]2)(CCHH)(NHN)	C(CC[5]N)(CH3)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	124.7080	0.000	1	124.7080	0.000	1	124.9725	0.140	2	120.8524	9.153	8	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:1:1:	3:4:3:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	N[5,5]-3:C[5]-4:C-3:	C(C[5]N[5,5]C[5])(CCHH)(COO)	C(CC[5]C)(CCCH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCC)	C(C[5]N[5,5]C[5])(CCHH)(COO)	C(CC[5]C)(CCCH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCC){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	125.7610	0.000	1	125.7610	0.000	1	125.7610	0.000	1	125.7610	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:1:1:	4:2:3:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCHH)(CCO)	C(CC[5]C)(CCCH)(H)2	C[5](C[5]C[5,5]CC)(O[5]C[5,5])(CCC)	C(C[5]C[5]O[5])(CCHH)(CCO)	C(CC[5]C)(CCCH)(H)2	C[5](C[5]C[5,5]CC)(O[5]C[5,5])(CCC){2|C<4>,2|H<1>}	121.9080	0.000	1	121.9080	0.000	1	121.9080	0.000	1	121.9080	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:1:1:	4:3:3:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(CCC)	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(CCC){3|C<4>,7|H<1>}	114.7980	0.223	2	114.7980	0.050	2	114.7980	0.050	2	114.7980	0.050	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:4:1:	4:2:3:	C[5]-3:C-4:C-3:	C-3:C-4:C-4:H-1:	C[5,5,6]-4:N[5]-2:C-3:	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	C(CC[5]C)(CH3)2(H)	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5])(CCC)	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	C(CC[5]C)(CH3)2(H)	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5])(CCC){2|C<4>,5|C<3>}	117.2810	0.000	1	117.2810	0.000	1	117.2810	0.000	1	117.2745	0.000	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:4:1:	4:2:3:	C[5]-3:C-4:C-3:	C-3:C-4:C-4:H-1:	C[5]-4:N[5]-2:C-3:	C(C[5]C[5]N[5])(CCCH)(CCH)	C(CC[5]C)(CH3)2(H)	C[5](C[5]C[5,6a]CoC)(N[5]C[5,6a])(CCC)	C(C[5]C[5]N[5])(CCCH)(CCH)	C(CC[5]C)(CH3)2(H)	C[5](C[5]C[5,6a]CoC)(N[5]C[5,6a])(CCC){2|C<3>}	117.2680	0.000	1	117.2680	0.000	1	117.2680	0.000	1	117.2745	0.000	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:4:2:	3:3:3:	C[5]-3:C-4:C-3:	C-3:C-4:C-4:O-2:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCCO)(CHH)	C(CC[5]C)(CH3)2(OH)	C[5](C[5]C[5]O)(C[5]O[5]O)(CCC)	C(C[5]C[5]2)(CCCO)(CHH)	C(CC[5]C)(CH3)2(OH)	C[5](C[5]C[5]O)(C[5]O[5]O)(CCC){2|C<4>}	117.4680	0.000	1	117.4680	0.000	1	117.4680	0.000	1	117.4680	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:4:4:	3:2:3:	C[5]-3:C-4:C-3:	C-3:C-4:C-4:C-4:	C[5]-3:P[5]-2:C-3:	C(C[5]C[5]P[5])(CC3)(CCH)	C(CC[5]C)(CH3)3	C[5](C[5]C[5]O)(P[5]C[5])(CCC)	C(C[5]C[5]P[5])(CC3)(CCH)	C(CC[5]C)(CH3)3	C[5](C[5]C[5]O)(P[5]C[5])(CCC){1|H<1>,2|C<4>}	117.3065	0.042	2	117.3065	0.002	2	117.3065	0.002	2	117.3065	0.002	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	3:4:4:4:	4:3:3:	C[5]-3:C-4:C-3:	C-3:C-4:C-4:C-4:	S[5]-4:C[5]-3:C-3:	C(C[5]C[5]S[5])(CC3)(CCC)	C(CC[5]C)(CH3)3	C[5](S[5]C[5]OO)(C[5]C[5]H)(CCC)	C(C[5]C[5]S[5])(CC3)(CCC)	C(CC[5]C)(CH3)3	C[5](S[5]C[5]OO)(C[5]C[5]H)(CCC){1|C<3>,1|C<4>,1|H<1>}	123.1500	0.000	1	123.1500	0.000	1	123.1500	0.000	1	123.1500	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	4:3:1:1:	3:3:3:	C[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CC[5]HH)(COO)	C(C[5]C[5,6a]C[6a]C[5])(CC[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5,6a]C[5])(CC[5]HH)(COO)	C(C[5]C[5,6a]C[6a]C[5])(CC[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	125.3530	0.000	1	125.3530	0.000	1	125.3530	0.000	1	125.3530	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:3:	4:3:1:1:	4:3:3:	C[5]-3:C-4:N-3:	C-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(NCH)	C(CC[6a]HN)(CC[5]N)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	C(C[5]C[5]2)(CCHH)(NCH)	C(CC[6a]HN)(CC[5]N)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	2:2:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	S[5]-2:S[5]-2:C-3:	C(C[5]S[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](S[5]C[5,5a])2(CCC)	C(C[5]S[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](S[5]C[5,5a])2(CCC){2|S<2>}	121.1195	0.346	2	121.1195	0.120	2	121.1195	0.120	2	121.1195	0.120	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:2:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C[5]-2:C-3:	C(C[5]C[5]N[5])(CH3)2	C(CC[5]C)(H)3	C[5](N[5]P[5]C)(C[5]O[5])(CCC)	C(C[5]C[5]N[5])(CH3)2	C(CC[5]C)(H)3	C[5](N[5]P[5]C)(C[5]O[5])(CCC){1|B<4>,1|C<3>}	110.7000	3.513	2	110.7000	12.341	2	110.7000	12.341	2	110.7000	12.341	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|H<1>,3|C<3>}	119.8870	0.000	1	119.8870	0.000	1	122.3985	1.181	20	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){2|C<3>,2|H<1>}	121.5570	0.302	3	121.5570	0.091	3	122.3985	1.181	20	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5,6a]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|H<1>,3|C<3>}	122.3820	1.219	4	122.7133	0.816	16	122.3985	1.181	20	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5,6a]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){2|C<3>,2|H<1>}	122.8237	0.809	12	122.7133	0.816	16	122.3985	1.181	20	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCC)	C(C[5]C[5,6a]N[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCC){1|H<1>,1|O<1>,2|C<3>}	122.1625	0.006	2	122.1625	0.000	2	122.1625	0.000	2	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC){1|O<1>}	121.5740	0.000	1	121.5740	0.000	1	122.5675	0.405	50	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]H)2(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]H)2(CCC){2|H<1>}	122.1290	0.000	1	122.1290	0.000	1	122.5675	0.405	50	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(C[5]N[5]O)(CCC){1|H<1>,1|O<1>}	123.1425	0.197	2	123.1425	0.039	2	122.5675	0.405	50	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC){1|C<3>}	122.6552	0.611	4	122.5524	0.326	40	122.5675	0.405	50	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC){1|O<1>}	122.5409	0.574	36	122.5524	0.326	40	122.5675	0.405	50	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]C[6])(C[5]O[5]O)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]C[6])(C[5]O[5]O)(CCC){1|C<3>,1|C<4>,1|O<1>}	122.8145	1.873	2	122.8145	3.509	2	122.5675	0.405	50	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]N[5]C)(C[5]N[5]O)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]N[5]C)(C[5]N[5]O)(CCC){1|C<3>}	122.1865	0.801	2	122.1865	0.642	2	122.5675	0.405	50	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]N[5]N)(C[5]N[5]O)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]N[5]N)(C[5]N[5]O)(CCC){1|C<3>}	123.1455	0.066	2	123.1455	0.004	2	122.5675	0.405	50	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	N[4,5]-3:C[5]-3:C-3:	C(C[5]N[4,5]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]N)(CCC)	C(C[5]N[4,5]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]N)(CCC){1|C<4>,1|H<1>,1|O<1>}	122.4230	4.578	2	122.4230	20.956	2	122.4230	20.956	2	122.5070	0.876	74	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	3:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5]-3:C[5]-4:C-3:	C(C[5]C[5,5]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCC)	C(C[5]C[5,5]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCC){1|C<3>,1|C<4>,2|O<1>}	122.3220	2.662	2	122.3220	7.084	2	122.3220	7.084	2	122.3220	7.084	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:2:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	B[5]-4:S[5]-2:C-3:	C(C[5]B[5]S[5])(CCCP)(CH3)	C(CC[5]C)(H)3	C[5](B[5]C[6a]2C[5])(S[5]C[5])(CCC)	C(C[5]B[5]S[5])(CCCP)(CH3)	C(CC[5]C)(H)3	C[5](B[5]C[6a]2C[5])(S[5]C[5])(CCC){1|C<4>,5|C<3>}	117.6330	0.000	1	117.6330	0.000	1	117.6330	0.000	1	120.8670	7.864	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:2:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]2C)(O[5]C[5])(CCC)	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]2C)(O[5]C[5])(CCC){1|O<1>,2|C<4>,3|H<1>}	122.3420	0.000	1	122.3420	0.000	1	122.4840	0.040	2	120.8670	7.864	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:2:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CCC)	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CCC){1|C<4>,1|H<1>,1|O<1>}	122.6260	0.000	1	122.6260	0.000	1	122.4840	0.040	2	120.8670	7.864	3	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:C-3:	C(C[5]C[5,5]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CCC)	C(C[5]C[5,5]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CCC){1|O<2>,2|C<3>,2|H<1>}	122.8535	0.088	2	122.8535	0.008	2	122.8535	0.008	2	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]O)(CCC)	C(C[5]C[5,6]C[5])(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]O)(CCC){2|H<1>,5|C<4>}	124.4180	0.000	1	124.4180	0.000	1	123.6693	0.583	3	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CCC)	C(C[5]C[5,6]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CCC){1|C<3>,1|N<3>,4|H<1>}	123.2950	0.570	2	123.2950	0.325	2	123.6693	0.583	3	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCC){1|O<2>,2|C<4>,2|H<1>}	123.8734	0.387	5	123.8734	0.150	5	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC){2|C<3>,2|H<1>}	120.0670	0.000	1	120.0670	0.000	1	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]HO)(C[5]C[5]C)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]HO)(C[5]C[5]C)(CCC){1|Si<4>,1|O<1>}	122.1350	0.000	1	122.1350	0.000	1	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CC[5a]HH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCC)	C(C[5]C[5]2)(CC[5a]HH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCC){1|C<4>,2|H<1>}	120.8180	0.000	1	120.8180	0.000	1	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(CCC){1|C<4>,1|H<1>,2|C<3>}	123.9190	0.597	2	123.9190	0.356	2	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5,6a]HP)(C[5]C[5,6a]O)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5,6a]HP)(C[5]C[5,6a]O)(CCC){2|C<3>}	122.7525	0.078	2	122.7525	0.006	2	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCC){1|C<3>,3|H<1>}	124.0530	1.147	2	124.0530	1.315	2	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCC){2|C<4>,2|H<1>}	123.5065	0.936	4	123.5065	0.875	4	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCC){1|C<3>,1|O<1>}	122.5775	2.500	2	122.5775	6.248	2	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]HN)(C[5]C[5]H)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]HN)(C[5]C[5]H)(CCC){1|C<3>,2|H<1>}	122.3840	0.511	2	122.3840	0.261	2	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]SiH)(C[5]C[5]H)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5]SiH)(C[5]C[5]H)(CCC){3|H<1>}	122.8245	0.667	2	122.8245	0.445	2	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(CCC){4|C<3>}	123.0250	0.610	2	123.0250	0.372	2	123.0571	1.452	26	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]P[5]C)(CCC)	C(C[5]C[5]N[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]P[5]C)(CCC){1|B<4>,1|C<3>}	110.6788	2.286	4	110.6788	5.224	4	110.6788	5.224	4	121.6833	17.682	35	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:B-4:C-4:	C-3:H-1:H-1:H-1:	P[5]-4:P[5]-4:C-3:	C(C[5]P[5]2)(BC[6a]2H)(CH3)	C(CC[5]B)(H)3	C[5](P[5]C[6a]2C[5])2(CBC)	C(C[5]P[5]2)(BC[6a]2H)(CH3)	C(CC[5]B)(H)3	C[5](P[5]C[6a]2C[5])2(CBC){1|B<4>,1|H<1>,8|C<3>}	120.5620	0.000	1	120.5620	0.000	1	120.5620	0.000	1	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-4:C-3:	C(C[5]C[5,5]C[5])(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CCC)	C(C[5]C[5,5]C[5])(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CCC){3|H<1>,4|C<4>}	121.2850	0.000	1	121.2850	0.000	1	123.9140	3.191	5	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-4:C-3:	C(C[5]C[5,5]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCC)	C(C[5]C[5,5]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCC){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	124.5713	1.173	4	124.5713	1.375	4	123.9140	3.191	5	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5]-4:P[5]-4:C-3:	C(C[5]C[5,5]P[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]Au)(CCC)	C(C[5]C[5,5]P[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]Au)(CCC){1|N<3>,2|H<1>,3|C<3>,3|C<4>}	123.2080	1.437	2	123.2080	2.065	2	123.0335	0.446	14	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5]-4:P[5]-4:C-3:	C(C[5]C[5,5]P[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]Pd)(CCC)	C(C[5]C[5,5]P[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]Pd)(CCC){1|N<3>,2|H<1>,3|C<3>,3|C<4>}	123.0720	0.452	8	123.0720	0.204	8	123.0335	0.446	14	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,5]-4:P[5]-4:C-3:	C(C[5]C[5,5]P[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]S)(CCC)	C(C[5]C[5,5]P[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]S)(CCC){1|N<3>,2|H<1>,3|C<3>,3|C<4>}	122.8692	0.840	4	122.8692	0.706	4	123.0335	0.446	14	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]HH)(CCC)	C(C[5]C[5,6]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]HH)(CCC){1|H<1>,2|C<3>,2|C<4>}	122.8010	1.389	2	122.8010	1.929	2	122.7885	1.986	10	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC)	C(C[5]C[5,6]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC){1|C<3>,1|H<1>,2|C<4>}	122.7173	1.798	4	122.7854	2.278	8	122.7885	1.986	10	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC)	C(C[5]C[5,6]C[5])(CH3)2	C(CC[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC){1|C<3>,2|C<4>,2|H<1>}	122.8535	1.439	4	122.7854	2.278	8	122.7885	1.986	10	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]HH)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]HH)(CCC){2|C<4>,2|H<1>,2|O<2>}	122.7690	0.000	1	122.7690	0.000	1	121.5724	1.571	19	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC){2|C<4>,2|O<2>,3|H<1>}	120.5993	0.730	4	120.5993	0.533	4	121.5724	1.571	19	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){1|C<4>,1|O<2>,2|H<1>}	121.6990	0.000	1	120.2910	0.710	5	121.5724	1.571	19	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){1|C<4>,3|H<1>}	119.9390	0.348	4	120.2910	0.710	5	121.5724	1.571	19	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|C<4>,1|H<1>,1|S<4>}	123.4170	0.000	1	123.4170	0.000	1	121.5724	1.571	19	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC){1|C<3>,1|H<1>,2|C<4>}	122.5620	0.008	2	122.5693	0.047	6	121.5724	1.571	19	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC){1|C<4>,1|H<1>,2|C<3>}	122.5730	0.279	4	122.5693	0.047	6	121.5724	1.571	19	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:1:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]CH)(CCC)	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]CH)(CCC){1|C<4>,3|C<3>}	122.2110	0.045	2	122.2110	0.002	2	121.5724	1.571	19	122.4564	2.074	49	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:3:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C[5a]-3:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CC[5a]HH)(CH3)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCC)	C(C[5]C[5]2)(CC[5a]HH)(CH3)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCC){1|C<4>,2|H<1>}	125.1480	0.000	1	125.1480	0.000	1	125.1480	0.000	1	125.1480	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:3:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|C<4>,1|H<1>,1|S<4>}	121.0320	0.000	1	121.0320	0.000	1	121.0320	0.000	1	121.0320	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:4:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C(C[5]C[5,6a]2)(CCHH)2	C(CC[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)	C(C[5]C[5,6a]2)(CCHH)2	C(CC[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC){2|H<1>,4|C<3>}	123.0940	0.141	2	123.0940	0.020	2	123.0940	0.020	2	122.9706	0.392	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:4:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[5]C)(CCCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[5]C)(CCCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){2|C<3>,2|H<1>}	123.4260	0.000	1	123.4260	0.000	1	123.4260	0.000	1	122.9706	0.392	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:4:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC){1|O<1>}	123.8060	0.000	1	123.8060	0.000	1	122.8295	1.907	2	122.9706	0.392	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:4:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C[5](C[5]C[5]H)2(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C[5](C[5]C[5]H)2(CCC){2|H<1>}	121.8530	0.000	1	121.8530	0.000	1	122.8295	1.907	2	122.9706	0.392	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:4:1:1:	3:3:3:	C[5]-3:C-4:Si-4:	C-3:Si-4:H-1:H-1:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(CSiHH)(SiC3)	C(CC[5]Si)(SiC3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC)	C(C[5]C[5,6a]N[5])(CSiHH)(SiC3)	C(CC[5]Si)(SiC3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC){1|H<1>,1|O<1>,4|C<3>}	122.9320	0.000	1	122.9320	0.000	1	122.9320	0.000	1	122.9706	0.392	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:4:1:1:	3:3:3:	C[5]-3:Si-4:C-4:	C-3:C-4:H-1:H-1:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	C(CC[5]Si)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC)	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	C(CC[5]Si)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC){1|H<1>,1|O<1>,4|C<3>}	122.5890	0.000	1	122.5890	0.000	1	122.5890	0.000	1	122.9706	0.392	7	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:4:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]C)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]C)(CCC){1|Si<4>,1|O<1>}	123.5300	0.000	1	123.5300	0.000	1	124.2900	1.155	2	124.2900	1.155	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:4:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC){2|C<3>,2|H<1>}	125.0500	0.000	1	125.0500	0.000	1	124.2900	1.155	2	124.2900	1.155	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:4:4:4:	3:2:3:	C[5]-3:C-4:C-4:	C-3:C-4:C-4:C-4:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCHH)(CC3)	C(CC[5]C)(CH3)3	C[5](C[5]C[5]H)(O[5]C[5])(CCC)	C(C[5]C[5]O[5])(CCHH)(CC3)	C(CC[5]C)(CH3)3	C[5](C[5]C[5]H)(O[5]C[5])(CCC){1|H<1>,1|O<1>}	122.0650	0.000	1	122.0650	0.000	1	122.0650	0.000	1	122.0650	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	3:4:4:4:	4:2:3:	C[5]-3:C-4:C-4:	C-3:C-4:C-4:P-4:	B[5]-4:S[5]-2:C-3:	C(C[5]B[5]S[5])(CCCP)(CH3)	C(CC[5]C)(CH3)2(PC3)	C[5](B[5]C[6a]2C[5])(S[5]C[5])(CCC)	C(C[5]B[5]S[5])(CCCP)(CH3)	C(CC[5]C)(CH3)2(PC3)	C[5](B[5]C[6a]2C[5])(S[5]C[5])(CCC){1|C<4>,5|C<3>}	127.8720	0.000	1	127.8720	0.000	1	127.8720	0.000	1	127.8720	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	3:2:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCHH)(CC3)	C(CC[6a]HO)(CC[5]C)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCC)	C(C[5]C[5]O[5])(CCHH)(CC3)	C(CC[6a]HO)(CC[5]C)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCC){1|H<1>,1|O<1>}	117.4830	0.000	1	117.4830	0.000	1	117.4830	0.000	1	117.4830	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	3:3:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[6a]CC)(CC[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[6a]CC)(CC[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){2|C<3>,2|H<1>}	122.4745	0.476	2	122.4745	0.226	2	122.4745	0.226	2	122.4745	0.226	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	4:2:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5,6]HH)(CC[5]C)(H)2	C[5](C[5]C[5]2C)(O[5]C[5])(CCC)	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5,6]HH)(CC[5]C)(H)2	C[5](C[5]C[5]2C)(O[5]C[5])(CCC){1|O<1>,2|C<4>,3|H<1>}	121.7010	0.000	1	121.7010	0.000	1	121.0695	0.798	2	121.0695	0.798	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	4:2:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-3:	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCC)	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCC){1|C<4>,1|H<1>,1|O<1>}	120.4380	0.000	1	120.4380	0.000	1	121.0695	0.798	2	121.0695	0.798	2	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6]C[5])(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]O)(CCC)	C(C[5]C[5,6]C[5])(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]O)(CCC){2|H<1>,5|C<4>}	117.5700	0.000	1	117.5700	0.000	1	117.5700	0.000	1	121.5615	4.309	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCC){1|O<2>,2|C<4>,2|H<1>}	121.7785	0.600	2	121.7785	0.360	2	122.3598	0.606	5	121.5615	4.309	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	4:3:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HO)(CC[5]C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HO)(CC[5]C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCC){1|O<2>,2|C<4>,2|H<1>}	122.7473	0.685	3	122.7473	0.469	3	122.3598	0.606	5	121.5615	4.309	6	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-3:	C(C[5]C[5,5]C[5])(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CCC)	C(C[5]C[5,5]C[5])(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CCC){3|H<1>,4|C<4>}	125.6500	0.000	1	125.6500	0.000	1	125.6500	0.000	1	126.8273	4.565	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC){2|C<4>,2|O<2>,3|H<1>}	126.4295	1.739	4	126.4295	3.025	4	126.9450	4.903	10	126.8273	4.565	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HO)(CC[5]C)(H)2	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]HH)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HO)(CC[5]C)(H)2	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]HH)(CCC){2|C<4>,2|H<1>,2|O<2>}	122.0780	0.000	1	122.0780	0.000	1	126.9450	4.903	10	126.8273	4.565	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){1|C<4>,1|O<2>,2|H<1>}	127.8430	0.000	1	128.3308	0.175	5	126.9450	4.903	10	126.8273	4.565	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:1:1:	4:4:3:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){1|C<4>,3|H<1>}	128.4528	0.366	4	128.3308	0.175	5	126.9450	4.903	10	126.8273	4.565	11	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	3:4:4:	4:3:4:1:	3:3:3:	C[5]-3:C-4:C-4:	C-4:C-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|H<1>,3|C<3>}	123.8590	0.000	1	123.8590	0.000	1	123.8590	0.000	1	123.8590	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	4:3:2:	4:3:1:1:	4:3:3:	C-4:C[5]-3:O-2:	C[3x6]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(CC[3x6]HH)(C[5]C[5]2)(OH)	C(C[3x6]C[6,6]3)(CC[5]O)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCO)	C(CC[3x6]HH)(C[5]C[5]2)(OH)	C(C[3x6]C[6,6]3)(CC[5]O)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCO){2|C<3>}	127.4400	0.000	1	127.4400	0.000	1	127.4400	0.000	1	127.4400	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	4:3:4:	3:1:1:1:	3:3:3:	C[5]-4:C[5]-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2Fe)(C[5]C[5]2)(CH3)	C(CC[5]2)(H)3	C[5](C[5]C[6,6]C[5])(C[5]O[5]O)(CC[5]C)	C(C[5]C[5]2Fe)(C[5]C[5]2)(CH3)	C(CC[5]2)(H)3	C[5](C[5]C[6,6]C[5])(C[5]O[5]O)(CC[5]C){1|O<1>,2|C<4>}	121.3860	0.000	1	121.3860	0.000	1	121.3860	0.000	1	121.3860	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	818	0:SP2_SP2_SP3	C	C	C[5]	4:3:4:	3:4:1:1:	4:3:3:	Si-4:C[5]-3:C-4:	C-3:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	C(CC[5]Si)(CHHN)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CSiC)	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	C(CC[5]Si)(CHHN)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CSiC){1|C<4>,1|O<1>}	120.8360	0.000	1	120.8360	0.000	1	120.8360	0.000	1	120.8360	0.000	1	122.3067	14.825	810	122.3219	14.314	844
930	490	830	0:SP2_SP-NON_SP3	C	C	F	3:4:1:	3:1:1:1:	3:	C-3:C-4:F-1:	C-3:F-1:F-1:F-1:	C-3:	C(CC[6a]C)(CF3)(F)	C(CCF)(F)3	F(CCC)	C(CC[6a]C)(CF3)(F)	C(CCF)(F)3	F(CCC)	106.9430	0.000	1	106.9430	0.000	1	108.6022	1.993	4	111.9376	24.321	8	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	3:4:1:	3:1:1:1:	3:	C-3:C-4:F-1:	C-3:F-1:F-1:F-1:	C-3:	C(CGeF)(CF3)(F)	C(CCF)(F)3	F(CCC)	C(CGeF)(CF3)(F)	C(CCF)(F)3	F(CCC)	110.3900	0.000	1	110.3900	0.000	1	108.6022	1.993	4	111.9376	24.321	8	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	3:4:1:	3:1:1:1:	3:	C-3:C-4:F-1:	C-3:F-1:F-1:F-1:	C-3:	C(CRhF)(CF3)(F)	C(CCF)(F)3	F(CCC)	C(CRhF)(CF3)(F)	C(CCF)(F)3	F(CCC)	108.5380	0.148	2	108.5380	0.022	2	108.6022	1.993	4	111.9376	24.321	8	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	3:4:1:	3:1:1:1:	3:	C-3:C-4:F-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]2)(CH3)(F)	C(CCF)(H)3	F(CCC)	C(CC[6a]2)(CH3)(F)	C(CCF)(H)3	F(CCC)	110.2100	0.000	1	110.2100	0.000	1	111.0185	1.307	2	111.9376	24.321	8	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	3:4:1:	3:1:1:1:	3:	C-3:C-4:F-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]O)(CH3)(F)	C(CCF)(H)3	F(CCC)	C(CC[6a]O)(CH3)(F)	C(CCF)(H)3	F(CCC)	111.8270	0.000	1	111.8270	0.000	1	111.0185	1.307	2	111.9376	24.321	8	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:F-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CH3)(F)	C(CC[6a]F)(H)3	F(CC[6a]C)	C(C[6a]C[6a]2)(CH3)(F)	C(CC[6a]F)(H)3	F(CC[6a]C)	118.6440	0.000	1	118.6440	0.000	1	118.6440	0.000	1	111.9376	24.321	8	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:F-1:	C-3:F-1:F-1:H-1:	C-3:	C(N[5a]C[5a]N[5a])(CFFH)(F)	C(CN[5a]F)(F)2(H)	F(CN[5a]C)	C(N[5a]C[5a]N[5a])(CFFH)(F)	C(CN[5a]F)(F)2(H)	F(CN[5a]C)	120.4110	0.000	1	120.4110	0.000	1	120.4110	0.000	1	111.9376	24.321	8	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:F-1:	C-3:C-4:N-4:H-1:	C-3:	C(C[5]C[5]2)(CCHN)(F)	C(CC[5]F)(CH3)(NH3)(H)	F(CC[5]C)	C(C[5]C[5]2)(CCHN)(F)	C(CC[5]F)(CH3)(NH3)(H)	F(CC[5]C)	110.5690	0.000	1	110.5690	0.000	1	110.5690	0.000	1	110.5690	0.000	1	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	3:4:1:	4:3:1:1:	3:	C-3:C-4:F-1:	S-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHS)(F)	C(SC[6a]OO)(CCF)(H)2	F(CCC)	C(CC[6a]H)(CHHS)(F)	C(SC[6a]OO)(CCF)(H)2	F(CCC)	111.7190	0.000	1	111.7190	0.000	1	111.7190	0.000	1	111.7190	0.000	1	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	3:4:1:	4:4:4:3:	3:	C-3:C-4:F-1:	C-4:C-4:C-4:C-3:	C-3:	C(CGeF)(CC3)(F)	C(CH3)3(CCF)	F(CCC)	C(CGeF)(CC3)(F)	C(CH3)3(CCF)	F(CCC)	111.2750	0.358	2	111.2750	0.128	2	111.2750	0.128	2	111.2750	0.128	2	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:1:1:	3:1:1:1:	3:	C-4:F-1:F-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(F)2	C(CFF)(F)3	F(CCF)	C(CF3)(F)2	C(CFF)(F)3	F(CCF)	109.9570	6.701	2	109.9570	44.897	2	109.9570	44.897	2	109.9570	44.897	2	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	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	F(CClC)	C(CFFS)(Cl)(F)	C(CClF)(SNO)(F)2	F(CClC)	110.2730	0.000	1	110.2730	0.000	1	110.2730	0.000	1	110.2730	0.000	1	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:1:1:	4:3:1:1:	3:	C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(F)2	C(CC[6a]FF)(CFF)(F)2	F(CCF)	C(CCFF)(F)2	C(CC[6a]FF)(CFF)(F)2	F(CCF)	110.6965	0.486	2	110.6965	0.236	2	110.6965	0.236	2	110.6965	0.236	2	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:1:1:	4:4:3:2:	3:	C-4:F-1:F-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(F)2	C(CCl3)(CF3)(CFF)(OAl)	F(CCF)	C(CCCO)(F)2	C(CCl3)(CF3)(CFF)(OAl)	F(CCF)	119.7425	1.527	2	119.7425	2.331	2	118.1908	15.047	4	118.1908	15.047	4	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:1:1:	4:4:3:2:	3:	C-4:F-1:F-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(F)2	C(CF3)2(CFF)(OAl)	F(CCF)	C(CCCO)(F)2	C(CF3)2(CFF)(OAl)	F(CCF)	116.6390	5.760	2	116.6390	33.179	2	118.1908	15.047	4	118.1908	15.047	4	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	3:1:1:1:	3:	C-4:C-3:F-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(CCF)(F)	C(CCF)(F)3	F(CCC)	C(CF3)(CCF)(F)	C(CCF)(F)3	F(CCC)	110.1425	2.601	2	110.1425	6.768	2	110.1946	1.458	13	110.0416	1.674	14	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	3:1:1:1:	3:	C-4:C-3:F-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(CFP)(F)	C(CCF)(F)3	F(CCC)	C(CF3)(CFP)(F)	C(CCF)(F)3	F(CCC)	110.2041	1.036	11	110.2041	1.072	11	110.1946	1.458	13	110.0416	1.674	14	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	3:1:1:1:	3:	C-4:C-3:F-1:	C-3:F-1:F-1:I-1:	C-3:	C(CFFI)(CCF)(F)	C(CCF)(F)2(I)	F(CCC)	C(CFFI)(CCF)(F)	C(CCF)(F)2(I)	F(CCC)	108.0520	0.000	1	108.0520	0.000	1	108.0520	0.000	1	110.0416	1.674	14	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	3:3:1:1:	3:	C-4:C-3:F-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(F)	C(CCF)(NCH)(H)2	F(CCC)	C(CHHN)(CCH)(F)	C(CCF)(NCH)(H)2	F(CCC)	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	3:3:3:1:	3:	C-4:C-3:F-1:	C[6a]-3:N[5a]-3:C-3:H-1:	C-3:	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCF)(H)	F(CCC)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCF)(H)	F(CCC)	110.9310	0.000	1	110.9310	0.000	1	110.9310	0.000	1	111.2390	3.677	3	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	3:3:3:1:	3:	C-4:C-3:F-1:	N[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCF)(H)	F(CCC)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCF)(H)	F(CCC)	109.4940	0.000	1	109.4940	0.000	1	111.3930	7.212	2	111.2390	3.677	3	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	3:3:3:1:	3:	C-4:C-3:F-1:	N[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCF)(H)	F(CCC)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCF)(H)	F(CCC)	113.2920	0.000	1	113.2920	0.000	1	111.3930	7.212	2	111.2390	3.677	3	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	3:4:3:1:	3:	C-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	F(CCC)	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	F(CCC)	112.7530	0.000	1	112.7530	0.000	1	112.3332	0.254	4	112.3332	0.254	4	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	3:4:3:1:	3:	C-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	F(CCC)	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	F(CCC)	112.5630	0.000	1	112.5630	0.000	1	112.3332	0.254	4	112.3332	0.254	4	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	3:4:3:1:	3:	C-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	F(CCC)	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	F(CCC)	112.0085	0.568	2	112.0085	0.322	2	112.3332	0.254	4	112.3332	0.254	4	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:3:1:1:	3:	C-4:C-3:F-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CCF)(F)	C(CCFF)(CCF)(F)2	F(CCC)	C(CCFF)(CCF)(F)	C(CCFF)(CCF)(F)2	F(CCC)	111.3090	0.000	1	111.3090	0.000	1	110.7750	0.476	5	111.4287	1.687	12	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:3:1:1:	3:	C-4:C-3:F-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CCH)(F)	C(CCFF)(CCF)(F)2	F(CCC)	C(CCFF)(CCH)(F)	C(CCFF)(CCF)(F)2	F(CCC)	110.9863	0.246	3	110.9863	0.060	3	110.7750	0.476	5	111.4287	1.687	12	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:3:1:1:	3:	C-4:C-3:F-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CCH)(F)	C(CF3)(CCF)(F)2	F(CCC)	C(CCFF)(CCH)(F)	C(CF3)(CCF)(F)2	F(CCC)	109.6070	0.000	1	109.6070	0.000	1	110.7750	0.476	5	111.4287	1.687	12	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:3:1:1:	3:	C-4:C-3:F-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CFF)(F)	C(CHHP)(CCF)(H)2	F(CCC)	C(CCHH)(CFF)(F)	C(CHHP)(CCF)(H)2	F(CCC)	115.0350	0.000	1	115.0350	0.000	1	112.1112	3.813	4	111.4287	1.687	12	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:3:1:1:	3:	C-4:C-3:F-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(F)	C(CC[6a]HN)(CCF)(H)2	F(CCC)	C(CCHH)(CHH)(F)	C(CC[6a]HN)(CCF)(H)2	F(CCC)	111.2700	0.000	1	111.2700	0.000	1	112.1112	3.813	4	111.4287	1.687	12	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:3:1:1:	3:	C-4:C-3:F-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CSeC)(F)	C(CCHH)(CCF)(H)2	F(CCC)	C(CCHH)(CSeC)(F)	C(CCHH)(CCF)(H)2	F(CCC)	111.0700	0.126	2	111.0700	0.016	2	112.1112	3.813	4	111.4287	1.687	12	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:3:1:1:	3:	C-4:C-3:F-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]H)(F)	C(C[5]C[5,6a]C[5]C)(CCF)(H)2	F(CCC)	C(CC[5]HH)(CC[6a]H)(F)	C(C[5]C[5,6a]C[5]C)(CCF)(H)2	F(CCC)	112.1300	0.000	1	112.1300	0.000	1	112.1300	0.000	1	111.4287	1.687	12	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:3:1:1:	3:	C-4:C-3:F-1:	C[6]-4:C-3:F-1:F-1:	C-3:	C(CC[6]FF)(CCH)(F)	C(C[6]C[6]2H)(CCF)(F)2	F(CCC)	C(CC[6]FF)(CCH)(F)	C(C[6]C[6]2H)(CCF)(F)2	F(CCC)	110.7510	0.000	1	110.7510	0.000	1	110.7510	0.000	1	111.4287	1.687	12	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:3:1:1:	3:	C-4:C-3:F-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[6a]H)(F)	C(C[6]C[6,6a]C[6]C)(CCF)(H)2	F(CCC)	C(CC[6]HH)(CC[6a]H)(F)	C(C[6]C[6,6a]C[6]C)(CCF)(H)2	F(CCC)	111.9440	0.000	1	111.9440	0.000	1	111.9440	0.000	1	111.4287	1.687	12	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:4:3:1:	3:	C-4:C-3:F-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(F)	C(CC[6a]HO)(CCHH)(CCF)(H)	F(CCC)	C(CCCH)(CCH)(F)	C(CC[6a]HO)(CCHH)(CCF)(H)	F(CCC)	111.3000	0.000	1	111.3000	0.000	1	111.3000	0.000	1	111.3000	0.000	1	111.6151	9.520	57	111.6151	9.520	57
930	490	830	0:SP2_SP-NON_SP3	C	C	F	4:3:1:	4:4:4:3:	3:	C-4:C-3:F-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCO)(F)	C(CH3)3(CCF)	F(CCC)	C(CC3)(CCO)(F)	C(CH3)3(CCF)	F(CCC)	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	111.6151	9.520	57	111.6151	9.520	57
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:3:4:	3:1:1:1:	4:3:3:	C[4]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CC[6]H)(CH3)	C(CC[4]C)(H)3	C[4](C[4]C[4]C[6]C)(C[4]C[4]C)(CCC)	C(C[4]C[4]2)(CC[6]H)(CH3)	C(CC[4]C)(H)3	C[4](C[4]C[4]C[6]C)(C[4]C[4]C)(CCC){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	120.8280	0.000	1	120.8620	0.002	2	120.8620	0.002	2	120.8620	0.002	2	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:3:4:	3:1:1:1:	4:3:3:	C[4]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CC[6]H)(CH3)	C(CC[4]C)(H)3	C[4](C[4]C[4]C[6]C)(C[4]C[4]C)(CCC)	C(C[4]C[4]2)(CC[6]H)(CH3)	C(CC[4]C)(H)3	C[4](C[4]C[4]C[6]C)(C[4]C[4]C)(CCC){1|H<1>,2|C<3>,2|C<4>}	120.8960	0.000	1	120.8620	0.002	2	120.8620	0.002	2	120.8620	0.002	2	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:3:4:	3:3:3:1:	4:3:3:	C[6a]-3:C[4]-3:C-4:	C-3:C-3:C-3:H-1:	C[4]-4:C[4]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(CCCH)	C(CC[6a]C[4])(CNN)(COO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CC[6a]C)	C(C[6a]C[6a]2)(C[4]C[4]2)(CCCH)	C(CC[6a]C[4])(CNN)(COO)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CC[6a]C){1|C<3>}	118.7150	0.000	1	118.7150	0.000	1	118.7150	0.000	1	118.7150	0.000	1	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:3:4:	3:4:4:4:	4:4:3:	C[4]-3:C[6a]-3:C-4:	C-3:C-4:C-4:C-4:	Si[4]-4:C[4]-4:C-3:	C(C[4]Si[4]C[4])(C[6a]C[6a]2)(CC3)	C(CC[6a]C[4])(CH3)3	C[4](Si[4]C[6a]2O[4])(C[4]C[6a]2O[4])(CC[6a]C)	C(C[4]Si[4]C[4])(C[6a]C[6a]2)(CC3)	C(CC[6a]C[4])(CH3)3	C[4](Si[4]C[6a]2O[4])(C[4]C[6a]2O[4])(CC[6a]C){8|C<3>}	124.4680	0.000	1	124.4680	0.000	1	124.4680	0.000	1	124.4680	0.000	1	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:1:1:1:	4:4:3:	C[4]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[4,5]-4:C[4]-4:C-3:	C(C[4]C[4,5]C[4])(CH3)(H)	C(CC[4]H)(H)3	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(CCH)	C(C[4]C[4,5]C[4])(CH3)(H)	C(CC[4]H)(H)3	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(CCH){1|C<4>,1|N<3>,3|H<1>}	125.0217	0.685	3	125.0217	0.469	3	124.8085	0.494	4	124.8085	0.494	4	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:1:1:1:	4:4:3:	C[4]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[4,5]-4:C[4]-4:C-3:	C(C[4]C[4,5]C[4])(CH3)(H)	C(CC[4]H)(H)3	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C[6a]H)(CCH)	C(C[4]C[4,5]C[4])(CH3)(H)	C(CC[4]H)(H)3	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C[6a]H)(CCH){2|C<3>,2|C<4>,3|H<1>}	124.1690	0.000	1	124.1690	0.000	1	124.8085	0.494	4	124.8085	0.494	4	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:2:1:1:	4:3:3:	C[4]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CHHO)(H)	C(CC[4]H)(OC)(H)2	C[4](C[4]N[4]CH)(C[4]N[4]O)(CCH)	C(C[4]C[4]2)(CHHO)(H)	C(CC[4]H)(OC)(H)2	C[4](C[4]N[4]CH)(C[4]N[4]O)(CCH){1|C<3>}	123.8723	0.215	3	123.8723	0.046	3	123.8723	0.046	3	123.8723	0.046	3	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:4:1:1:	4:3:3:	C[4]-3:C-4:Cl-1:	C-3:C-4:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHH)(Cl)	C(CC[4]Cl)(CCHH)(H)2	C[4](C[4]C[6]N[4]H)(C[4]N[4]O)(CClC)	C(C[4]C[4]2)(CCHH)(Cl)	C(CC[4]Cl)(CCHH)(H)2	C[4](C[4]C[6]N[4]H)(C[4]N[4]O)(CClC){2|C<4>,2|H<1>}	125.8360	0.000	1	125.8360	0.000	1	125.8360	0.000	1	124.1976	3.434	5	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:4:1:1:	4:3:3:	C[4]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CCHH)(H)2	C[4](C[4]N[4]CH)(C[4]N[4]O)(CCH)	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CCHH)(H)2	C[4](C[4]N[4]CH)(C[4]N[4]O)(CCH){1|C<3>}	126.5200	0.000	1	126.5200	0.000	1	123.9960	4.931	3	124.1976	3.434	5	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:4:1:1:	4:3:3:	C[4]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CHHN)(H)2	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CCH)	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CHHN)(H)2	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CCH){1|C<4>,1|H<1>,2|C<3>}	123.1250	0.000	1	122.7340	0.306	2	123.9960	4.931	3	124.1976	3.434	5	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:4:1:1:	4:3:3:	C[4]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CHHN)(H)2	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CCH)	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CHHN)(H)2	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CCH){2|C<3>,2|H<1>}	122.3430	0.000	1	122.7340	0.306	2	123.9960	4.931	3	124.1976	3.434	5	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:4:1:1:	4:3:3:	C[4]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C[4]-4:N[4]-3:C-3:	C(C[4]C[4]N[4])(CCHH)(H)	C(CC[4]H)(CHHO)(H)2	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCH)	C(C[4]C[4]N[4])(CCHH)(H)	C(CC[4]H)(CHHO)(H)2	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCH){2|C<3>}	123.1640	0.000	1	123.1640	0.000	1	123.1640	0.000	1	124.1976	3.434	5	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:4:2:1:	4:3:3:	C[4]-3:C-4:H-1:	C-3:C-4:N-2:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHN)(H)	C(CC[4]H)(CCHH)(NN)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)	C(C[4]C[4]2)(CCHN)(H)	C(CC[4]H)(CCHH)(NN)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH){1|C<4>,2|C<3>}	123.0670	0.000	1	123.0670	0.000	1	123.0670	0.000	1	123.0670	0.000	1	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:4:4:4:	3:3:3:	C[4]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[4,6a]-3:P[4]-3:C-3:	C(C[4]C[4,6a]P[4])(CC3)(H)	C(CC[4]H)(CH3)3	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]C)(CCH)	C(C[4]C[4,6a]P[4])(CC3)(H)	C(CC[4]H)(CH3)3	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]C)(CCH){1|H<1>,2|C<3>}	129.3870	0.000	1	129.3870	0.000	1	129.3870	0.000	1	129.3870	0.000	1	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:4:4:4:	3:4:3:	C[4]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[4,6a]-3:P[4]-4:C-3:	C(C[4]C[4,6a]P[4])(CC3)(H)	C(CC[4]H)(CH3)3	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]HW)(CCH)	C(C[4]C[4,6a]P[4])(CC3)(H)	C(CC[4]H)(CH3)3	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]HW)(CCH){1|H<1>,2|C<3>}	132.5130	0.000	1	132.5130	0.000	1	132.0365	0.454	2	132.0365	0.454	2	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:4:4:4:	3:4:3:	C[4]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C[4,6a]-3:P[4]-4:C-3:	C(C[4]C[4,6a]P[4])(CC3)(H)	C(CC[4]H)(CH3)3	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]RuC)(CCH)	C(C[4]C[4,6a]P[4])(CC3)(H)	C(CC[4]H)(CH3)3	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]RuC)(CCH){1|H<1>,2|C<3>}	131.5600	0.000	1	131.5600	0.000	1	132.0365	0.454	2	132.0365	0.454	2	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	3:4:4:4:	4:4:3:	C[4]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	Ga[4]-4:Si[4]-4:C-3:	C(C[4]Ga[4]Si[4])(CC3)(H)	C(CC[4]H)(CH3)3	C[4](Ga[4]N[4,5]CH)(Si[4]N[4,5]CC)(CCH)	C(C[4]Ga[4]Si[4])(CC3)(H)	C(CC[4]H)(CH3)3	C[4](Ga[4]N[4,5]CH)(Si[4]N[4,5]CC)(CCH){2|C<4>}	130.8810	0.000	1	130.8810	0.000	1	130.8810	0.000	1	130.8810	0.000	1	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	4:3:1:1:	4:3:3:	C[4]-3:C-4:Cl-1:	C-4:C-3:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHH)(Cl)	C(CC[6a]HH)(CC[4]Cl)(H)2	C[4](C[4]O[4]CH)(C[4]O[4]O)(CClC)	C(C[4]C[4]2)(CCHH)(Cl)	C(CC[6a]HH)(CC[4]Cl)(H)2	C[4](C[4]O[4]CH)(C[4]O[4]O)(CClC)	126.3030	0.000	1	126.3030	0.000	1	126.3030	0.000	1	122.7045	25.898	2	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:1:	4:3:1:1:	4:3:3:	C[4]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHH)(H)	C(CC[6a]HN)(CC[4]H)(H)2	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CCH)	C(C[4]C[4]2)(CCHH)(H)	C(CC[6a]HN)(CC[4]H)(H)2	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CCH){2|C<3>,2|H<1>}	119.1060	0.000	1	119.1060	0.000	1	119.1060	0.000	1	122.7045	25.898	2	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:3:	3:1:1:1:	4:3:3:	C[4]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CH3)(CHH)	C(CC[4]C)(H)3	C[4](C[4]C[4]CH)(C[4]C[4]C)(CCC)	C(C[4]C[4]2)(CH3)(CHH)	C(CC[4]C)(H)3	C[4](C[4]C[4]CH)(C[4]C[4]C)(CCC){1|C<3>,1|H<1>}	118.3270	0.000	1	118.3270	0.000	1	118.3270	0.000	1	116.9700	1.045	5	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:3:	3:1:1:1:	4:3:3:	C[4]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	P[4]-4:C[4]-3:C-3:	C(C[4]C[4]P[4])(CH3)(CHH)	C(CC[4]C)(H)3	C[4](P[4]C[6a]2B[4])(C[4]B[4]C)(CCC)	C(C[4]C[4]P[4])(CH3)(CHH)	C(CC[4]C)(H)3	C[4](P[4]C[6a]2B[4])(C[4]B[4]C)(CCC){6|C<3>}	116.6308	0.791	4	116.6308	0.625	4	116.6308	0.625	4	116.9700	1.045	5	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:3:	3:2:1:1:	4:3:3:	C[4]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C[4,5]-4:C[4,6]-3:C-3:	C(C[4]C[4,5]C[4,6])(CHHO)(CCH)	C(CC[4]C)(OH)(H)2	C[4](C[4,5]C[4,5,6]O[5]H)(C[4,6]C[4,5,6]C[6])(CCC)	C(C[4]C[4,5]C[4,6])(CHHO)(CCH)	C(CC[4]C)(OH)(H)2	C[4](C[4,5]C[4,5,6]O[5]H)(C[4,6]C[4,5,6]C[6])(CCC){1|H<1>,1|O<2>,4|C<4>}	112.4990	0.000	1	112.4990	0.000	1	112.4990	0.000	1	112.2945	0.084	2	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:3:	3:2:1:1:	4:3:3:	C[4]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C[4,5]-4:C[4]-3:C-3:	C(C[4]C[4,5]C[4])(CHHO)(CCH)	C(CC[4]C)(OH)(H)2	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]C)(CCC)	C(C[4]C[4,5]C[4])(CHHO)(CCH)	C(CC[4]C)(OH)(H)2	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]C)(CCC){1|O<2>,2|C<4>}	112.0900	0.000	1	112.0900	0.000	1	112.0900	0.000	1	112.2945	0.084	2	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	3:1:1:1:	4:2:3:	C[4]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[4]-4:S[4]-2:C-3:	C(C[4]C[4]S[4])(CH3)2	C(CC[4]C)(H)3	C[4](C[4]C[4]CC)(S[4]C[4])(CCC)	C(C[4]C[4]S[4])(CH3)2	C(CC[4]C)(H)3	C[4](C[4]C[4]CC)(S[4]C[4])(CCC){2|S<3>}	122.1080	1.261	2	122.1080	1.591	2	122.1080	1.591	2	122.1080	1.591	2	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	3:1:1:1:	4:3:3:	C[4]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[4,5]-4:C[4]-3:C-3:	C(C[4]C[4,5]C[4])(CC[6]HH)(CH3)	C(CC[4]C)(H)3	C[4](C[4,5]C[5,6]C[4]C[5])(C[4]C[4]C[5])(CCC)	C(C[4]C[4,5]C[4])(CC[6]HH)(CH3)	C(CC[4]C)(H)3	C[4](C[4,5]C[5,6]C[4]C[5])(C[4]C[4]C[5])(CCC){1|O<2>,2|C<3>,2|H<1>,5|C<4>}	119.5500	0.000	1	119.5500	0.000	1	119.5500	0.000	1	120.9141	0.864	8	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	3:1:1:1:	4:3:3:	C[4]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHH)(CH3)	C(CC[4]C)(H)3	C[4](C[4]C[4]C[5]C)(C[4]C[4]O)(CCC)	C(C[4]C[4]2)(CCHH)(CH3)	C(CC[4]C)(H)3	C[4](C[4]C[4]C[5]C)(C[4]C[4]O)(CCC){2|C<4>,3|H<1>}	120.7594	0.610	5	120.7594	0.372	5	121.1090	0.653	7	120.9141	0.864	8	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	3:1:1:1:	4:3:3:	C[4]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CH3)2	C(CC[4]C)(H)3	C[4](C[4]C[4]P[6]H)(C[4]C[4]C)(CCC)	C(C[4]C[4]2)(CH3)2	C(CC[4]C)(H)3	C[4](C[4]C[4]P[6]H)(C[4]C[4]C)(CCC){1|C<3>,1|O<1>,2|O<2>}	121.9830	0.539	2	121.9830	0.290	2	121.1090	0.653	7	120.9141	0.864	8	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	3:1:1:1:	4:4:3:	C[4]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[4,5]-4:C[4]-4:C-3:	C(C[4]C[4,5]C[4])(CH3)2	C(CC[4]C)(H)3	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C[6a]H)(CCC)	C(C[4]C[4,5]C[4])(CH3)2	C(CC[4]C)(H)3	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C[6a]H)(CCC){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	121.7265	0.306	2	121.7265	0.094	2	122.0513	0.363	3	122.0513	0.363	3	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	3:1:1:1:	4:4:3:	C[4]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[4,5]-4:C[4]-4:C-3:	C(C[4]C[4,5]C[4])(CHHN)(CH3)	C(CC[4]C)(H)3	C[4](C[4,5]C[4,5]N[5]H)(C[4]C[4,5]C[3]H)(CCC)	C(C[4]C[4,5]C[4])(CHHN)(CH3)	C(CC[4]C)(H)3	C[4](C[4,5]C[4,5]N[5]H)(C[4]C[4,5]C[3]H)(CCC){2|C<3>,2|H<1>,3|C<4>}	122.7010	0.000	1	122.7010	0.000	1	122.0513	0.363	3	122.0513	0.363	3	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	3:3:1:1:	4:4:3:	C[4]-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[4,5]-4:C[4]-4:C-3:	C(C[4]C[4,5]C[4])(CHHN)(CH3)	C(CC[4]C)(NCS)(H)2	C[4](C[4,5]C[4,5]N[5]H)(C[4]C[4,5]C[3]H)(CCC)	C(C[4]C[4,5]C[4])(CHHN)(CH3)	C(CC[4]C)(NCS)(H)2	C[4](C[4,5]C[4,5]N[5]H)(C[4]C[4,5]C[3]H)(CCC){2|C<3>,2|H<1>,3|C<4>}	124.3720	0.000	1	124.3720	0.000	1	124.3720	0.000	1	124.3720	0.000	1	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	3:4:4:4:	4:3:3:	C[4]-3:C-4:C-4:	C-3:C-4:C-4:C-4:	Si[4]-4:C[4]-3:C-3:	C(C[4]Si[4]C[4])(CC[5]HH)(CC3)	C(CC[4]C)(CH3)3	C[4](Si[4]C[4]CC)(C[4]C[4]Ti)(CCC)	C(C[4]Si[4]C[4])(CC[5]HH)(CC3)	C(CC[4]C)(CH3)3	C[4](Si[4]C[4]CC)(C[4]C[4]Ti)(CCC){1|C<4>}	122.4710	0.000	1	122.4710	0.000	1	122.4710	0.000	1	122.4710	0.000	1	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	4:3:1:1:	4:3:3:	C[4]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHH)(CH3)	C(CC[5,6]HH)(CC[4]C)(H)2	C[4](C[4]C[4]C[5]C)(C[4]C[4]O)(CCC)	C(C[4]C[4]2)(CCHH)(CH3)	C(CC[5,6]HH)(CC[4]C)(H)2	C[4](C[4]C[4]C[5]C)(C[4]C[4]O)(CCC){2|C<4>,3|H<1>}	122.4180	0.711	4	122.4180	0.506	4	122.4180	0.506	4	124.3519	6.672	8	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	4:3:1:1:	4:3:3:	C[4]-3:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	Si[4]-4:C[4]-3:C-3:	C(C[4]Si[4]C[4])(CC[5]HH)(CC3)	C(C[5]C[5]2Ti)(CC[4]C)(H)2	C[4](Si[4]C[4]CC)(C[4]C[4]Ti)(CCC)	C(C[4]Si[4]C[4])(CC[5]HH)(CC3)	C(C[5]C[5]2Ti)(CC[4]C)(H)2	C[4](Si[4]C[4]CC)(C[4]C[4]Ti)(CCC){1|C<4>}	124.4110	0.000	1	124.4110	0.000	1	124.4110	0.000	1	124.3519	6.672	8	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	4:3:1:1:	4:3:3:	C[4]-3:C-4:C-4:	C[6]-4:C-3:H-1:H-1:	C[4,5]-4:C[4]-3:C-3:	C(C[4]C[4,5]C[4])(CC[6]HH)(CH3)	C(C[6]C[6]N[6]H)(CC[4]C)(H)2	C[4](C[4,5]C[5,6]C[4]C[5])(C[4]C[4]C[5])(CCC)	C(C[4]C[4,5]C[4])(CC[6]HH)(CH3)	C(C[6]C[6]N[6]H)(CC[4]C)(H)2	C[4](C[4,5]C[5,6]C[4]C[5])(C[4]C[4]C[5])(CCC){1|O<2>,2|C<3>,2|H<1>,5|C<4>}	129.5400	0.000	1	129.5400	0.000	1	129.5400	0.000	1	124.3519	6.672	8	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	3:4:4:	4:3:1:1:	4:3:3:	C[4]-3:C-4:Si-4:	C[5]-4:C-3:H-1:H-1:	Si[4]-4:C[4]-3:C-3:	C(C[4]Si[4]C[4])(CC[5]HH)(SiC3)	C(C[5]C[5]2Ti)(CC[4]Si)(H)2	C[4](Si[4]C[4]CC)(C[4]C[4]Ti)(CSiC)	C(C[4]Si[4]C[4])(CC[5]HH)(SiC3)	C(C[5]C[5]2Ti)(CC[4]Si)(H)2	C[4](Si[4]C[4]CC)(C[4]C[4]Ti)(CSiC){1|Si<4>}	125.5960	0.457	2	125.5960	0.209	2	125.5960	0.209	2	124.3519	6.672	8	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	4:3:4:	3:1:1:1:	4:3:3:	P[6]-4:C[4]-3:C-4:	C-3:H-1:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C(P[6]O[6]2O)(C[4]C[4]2)(CH3)	C(CC[4]P[6])(H)3	C[4](C[4]C[4]HH)(C[4]C[4]C)(CP[6]C)	C(P[6]O[6]2O)(C[4]C[4]2)(CH3)	C(CC[4]P[6])(H)3	C[4](C[4]C[4]HH)(C[4]C[4]C)(CP[6]C){2|H<1>}	125.8950	0.000	1	125.8950	0.000	1	125.8950	0.000	1	125.8950	0.000	1	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	5:3:4:	3:4:1:1:	3:4:3:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	C-3:C-4:H-1:H-1:	C-3:C[4]-4:C[4]-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[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]CH)(C[4]C[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[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]CH)(C[4]C[4]C){1|C<4>,1|H<1>}	124.5525	0.525	2	124.5525	0.276	2	125.4243	1.788	4	125.4243	1.788	4	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	5:3:4:	3:4:1:1:	3:4:3:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	C-3:C-4:H-1:H-1:	C-3:C[4]-4:C[4]-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[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]C[6]H)(C[4]C[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[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]C[6]H)(C[4]C[4]C){1|C<3>,1|C<5>,1|H<1>,2|C<4>}	125.2840	0.000	1	126.2960	2.048	2	125.4243	1.788	4	125.4243	1.788	4	122.8609	16.186	58	122.8609	16.186	58
930	490	846	0:SP2_SP2_SP3	C	C	C[4]	5:3:4:	3:4:1:1:	3:4:3:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	C-3:C-4:H-1:H-1:	C-3:C[4]-4:C[4]-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[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]C[6]H)(C[4]C[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[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]C[6]H)(C[4]C[4]C){1|C<5>,1|H<1>,3|C<4>}	127.3080	0.000	1	126.2960	2.048	2	125.4243	1.788	4	125.4243	1.788	4	122.8609	16.186	58	122.8609	16.186	58
930	490	849	0:SP2_SP3_SP3	C	C	P[6]	3:4:4:	3:1:1:1:	2:2:3:1:	C[6]-3:P[6]-4:C-4:	C-3:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C(C[6]C[6]O[6])(P[6]O[6]2O)(CH3)	C(CC[6]P[6])(H)3	P[6](O[6]C[6])2(CC[6]C)(O)	C(C[6]C[6]O[6])(P[6]O[6]2O)(CH3)	C(CC[6]P[6])(H)3	P[6](O[6]C[6])2(CC[6]C)(O){1|C<4>,4|H<1>}	117.4200	0.000	1	117.4200	0.000	1	116.2330	2.818	2	116.2330	2.818	2	115.2890	4.082	3	115.2890	4.082	3
930	490	849	0:SP2_SP3_SP3	C	C	P[6]	3:4:4:	3:1:1:1:	2:2:3:1:	C[6]-3:P[6]-4:C-4:	C-3:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C(C[6]C[6]S[6])(P[6]O[6]2O)(CH3)	C(CC[6]P[6])(H)3	P[6](O[6]C[6])2(CC[6]C)(O)	C(C[6]C[6]S[6])(P[6]O[6]2O)(CH3)	C(CC[6]P[6])(H)3	P[6](O[6]C[6])2(CC[6]C)(O){1|C<4>,4|H<1>}	115.0460	0.000	1	115.0460	0.000	1	116.2330	2.818	2	116.2330	2.818	2	115.2890	4.082	3	115.2890	4.082	3
930	490	849	0:SP2_SP3_SP3	C	C	P[6]	4:3:4:	3:1:1:1:	2:2:3:1:	P[6]-4:C[4]-3:C-4:	C-3:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C(P[6]O[6]2O)(C[4]C[4]2)(CH3)	C(CC[4]P[6])(H)3	P[6](O[6]C[6])2(CC[4]C)(O)	C(P[6]O[6]2O)(C[4]C[4]2)(CH3)	C(CC[4]P[6])(H)3	P[6](O[6]C[6])2(CC[4]C)(O){1|C<4>,4|H<1>}	113.4010	0.000	1	113.4010	0.000	1	113.4010	0.000	1	113.4010	0.000	1	115.2890	4.082	3	115.2890	4.082	3
930	490	854	0:SP2_SP3_SP3	C	C	N[6]	4:4:3:	3:3:1:1:	4:4:3:1:	N[6]-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C(N[6]C[6]2H)(CCHH)(CBH)	C(CN[6]C)(CCH)(H)2	N[6](C[6]C[6]CC)2(CCC)(H)	C(N[6]C[6]2H)(CCHH)(CBH)	C(CN[6]C)(CCH)(H)2	N[6](C[6]C[6]CC)2(CCC)(H){1|C<4>,4|H<1>}	117.9535	1.143	4	117.9535	1.306	4	117.9535	1.306	4	117.9535	1.306	4	117.9535	1.306	4	117.9535	1.306	4
930	490	856	0:SP2_SP2_SP3	C	C	N[6,6]	3:4:1:	3:1:1:1:	4:3:3:	N[6,6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4,6,6]-4:C[6,6,6a]-3:C-3:	C(N[6,6]C[6,6,6a]C[4,6,6])(CH3)(O)	C(CN[6,6]O)(H)3	N[6,6](C[4,6,6]C[4,6,6]C[4,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(CCO)	C(N[6,6]C[6,6,6a]C[4,6,6])(CH3)(O)	C(CN[6,6]O)(H)3	N[6,6](C[4,6,6]C[4,6,6]C[4,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(CCO){1|C<4>,3|C<3>,4|H<1>}	117.3150	0.000	1	117.3150	0.000	1	117.3150	0.000	1	117.3150	0.000	1	117.0645	2.055	6	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6,6]	3:4:1:	3:1:1:1:	4:4:3:	N[6,6]-3:C-4:O-1:	C-3:H-1:H-1:I-1:	C[3x6]-4:C[3x6]-4:C-3:	C(N[6,6]C[3x6]2)(CHHI)(O)	C(CN[6,6]O)(H)2(I)	N[6,6](C[3x6]C[6,6]2H)2(CCO)	C(N[6,6]C[3x6]2)(CHHI)(O)	C(CN[6,6]O)(H)2(I)	N[6,6](C[3x6]C[6,6]2H)2(CCO){2|C<4>,8|H<1>}	119.3090	0.000	1	119.3090	0.000	1	119.3090	0.000	1	119.3090	0.000	1	117.0645	2.055	6	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6,6]	3:4:1:	3:3:1:1:	4:4:3:	N[6,6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6,6]O)(H)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6,6]O)(H)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO){1|C<4>,1|N<3>,5|H<1>}	116.3580	0.000	1	115.6575	0.981	2	115.6575	0.981	2	115.6575	0.981	2	117.0645	2.055	6	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6,6]	3:4:1:	3:3:1:1:	4:4:3:	N[6,6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6,6]O)(H)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6,6]O)(H)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO){1|C<4>,2|N<3>,4|H<1>}	114.9570	0.000	1	115.6575	0.981	2	115.6575	0.981	2	115.6575	0.981	2	117.0645	2.055	6	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6,6]	3:4:1:	3:4:1:1:	4:4:3:	N[6,6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[4,6,6]-4:C[4,6,6]-4:C-3:	C(N[6,6]C[4,6,6]2)(CCHH)(O)	C(CN[6,6]O)(CH3)(H)2	N[6,6](C[4,6,6]C[4,6,6]2H)2(CCO)	C(N[6,6]C[4,6,6]2)(CCHH)(O)	C(CN[6,6]O)(CH3)(H)2	N[6,6](C[4,6,6]C[4,6,6]2H)2(CCO){2|C<4>,2|N<3>,4|H<1>}	117.2240	0.427	2	117.2240	0.182	2	117.2240	0.182	2	117.2240	0.182	2	117.0645	2.055	6	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:2:4:	3:3:1:1:	4:4:3:	N[6]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(NC[6a])(CCHH)	C(CN[6]N)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(NC[6a])(CCHH)	C(CN[6]N)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCN){1|O<2>,4|H<1>}	117.8440	0.000	1	117.8440	0.000	1	117.8440	0.000	1	117.8440	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:2:4:	3:4:4:4:	3:3:3:	N[6]-3:N-2:C-4:	C-3:C-4:C-4:C-4:	C[6]-3:C[6]-3:C-3:	C(N[6]C[6]2)(NC[6a])(CC3)	C(CN[6]N)(CH3)3	N[6](C[6]C[6]H)2(CCN)	C(N[6]C[6]2)(NC[6a])(CC3)	C(CN[6]N)(CH3)3	N[6](C[6]C[6]H)2(CCN){1|C<3>,2|H<1>}	115.4660	0.000	1	115.4660	0.000	1	115.4660	0.000	1	115.4660	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:3:4:	3:1:1:1:	4:3:3:	N[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(NAlC)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)(C[6]N[6]N)(CCN)	C(N[6]C[6]2)(NAlC)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)(C[6]N[6]N)(CCN){1|Al<4>,1|C<4>,2|H<1>}	116.6235	0.209	2	116.6235	0.044	2	116.6235	0.044	2	116.6235	0.044	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:3:4:	3:1:1:1:	4:4:3:	N[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CN[4]C)(CH3)	C(CN[6]C)(H)3	N[6](C[6]C[6]HH)2(CCC)	C(N[6]C[6]2)(CN[4]C)(CH3)	C(CN[6]C)(H)3	N[6](C[6]C[6]HH)2(CCC){1|O<2>,4|H<1>}	116.1190	0.000	1	116.1190	0.000	1	116.1190	0.000	1	117.1696	0.386	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:3:4:	3:1:1:1:	4:4:3:	N[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(NReH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(NReH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN){1|C<4>,4|H<1>}	117.5530	0.321	2	117.4322	0.055	4	117.4322	0.055	4	117.1696	0.386	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:3:4:	3:1:1:1:	4:4:3:	N[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(NReH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(NReH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN){1|N<3>,4|H<1>}	117.3600	0.000	1	117.4322	0.055	4	117.4322	0.055	4	117.1696	0.386	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:3:4:	3:1:1:1:	4:4:3:	N[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(NReH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(NReH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN){1|O<2>,4|H<1>}	117.2630	0.000	1	117.4322	0.055	4	117.4322	0.055	4	117.1696	0.386	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:2:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[6]-3:N[6]-2:C-3:	C(N[6]N[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](N[6]N[6]C)(N[6]C[6])(CCO)	C(N[6]N[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](N[6]N[6]C)(N[6]C[6])(CCO){1|C<4>,2|C<3>}	114.6900	0.000	1	114.6900	0.000	1	114.6900	0.000	1	114.6900	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:3:3:	N[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C(N[6]C[6,6a]2)(CH3)(H)	C(CN[6]H)(H)3	N[6](C[6,6a]C[6,6a]C[6a])2(CCH)	C(N[6]C[6,6a]2)(CH3)(H)	C(CN[6]H)(H)3	N[6](C[6,6a]C[6,6a]C[6a])2(CCH){1|S<2>,2|H<1>,4|C<3>}	117.0100	0.000	1	117.0100	0.000	1	117.0100	0.000	1	116.8494	2.250	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:3:3:	N[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(H)	C(CN[6]H)(H)3	N[6](C[6]C[6]H)2(CCH)	C(N[6]C[6]2)(CH3)(H)	C(CN[6]H)(H)3	N[6](C[6]C[6]H)2(CCH){1|C<3>,2|H<1>}	113.4250	0.000	1	113.4250	0.000	1	113.4250	0.000	1	116.8494	2.250	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:3:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-3:N[6]-3:C-3:	C(N[6]C[6]N[6])(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO)	C(N[6]C[6]N[6])(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO){1|C<3>,1|C<4>,1|H<1>}	112.7740	0.000	1	112.7740	0.000	1	112.7740	0.000	1	116.8494	2.250	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C(N[6]C[6,6a]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])2(CCO)	C(N[6]C[6,6a]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])2(CCO){1|S<2>,2|H<1>,4|C<3>}	117.2790	0.000	1	117.7820	0.506	2	117.7820	0.506	2	116.8494	2.250	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C(N[6]C[6,6a]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])2(CCO)	C(N[6]C[6,6a]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])2(CCO){1|S<4>,2|H<1>,4|C<3>}	118.2850	0.000	1	117.7820	0.506	2	117.7820	0.506	2	116.8494	2.250	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]C)(C[6]C[6]H)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]C)(C[6]C[6]H)(CCO){1|C<4>,1|H<1>,1|N<3>}	117.1405	0.672	6	117.1405	0.452	6	117.3056	0.263	12	116.8494	2.250	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]H)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]H)2(CCO){1|N<3>,2|H<1>}	117.4707	0.248	6	117.4707	0.062	6	117.3056	0.263	12	116.8494	2.250	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)	C(N[6]C[6,6a]C[6])(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|O<2>,2|C<3>,3|H<1>}	116.0040	0.000	1	116.0040	0.000	1	116.0040	0.000	1	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6,6a]-3:C[6,6]-4:C-3:	C(N[6]C[6,6a]C[6,6])(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCO)	C(N[6]C[6,6a]C[6,6])(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCO){2|C<3>,3|C<4>,7|H<1>}	115.9780	0.000	1	115.9780	0.000	1	115.9780	0.000	1	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]CH)(CCO)	C(N[6]C[6,6a]C[6])(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]CH)(CCO){1|H<1>,1|N<3>,3|C<3>}	117.1210	0.000	1	117.1210	0.000	1	119.5965	12.256	2	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(CCO)	C(N[6]C[6,6a]C[6])(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(CCO){1|C<4>,2|H<1>,5|C<3>}	122.0720	0.000	1	122.0720	0.000	1	119.5965	12.256	2	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-3:C[6]-4:C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6]C[5,5,6,6]C[6])(C[6]C[6]HH)(CCO)	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6]C[5,5,6,6]C[6])(C[6]C[6]HH)(CCO){3|H<1>,4|C<4>}	118.8080	0.126	2	118.8080	0.016	2	118.4230	0.453	3	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-3:C[6]-4:C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCO)	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCO){3|C<4>,4|H<1>}	117.6530	0.000	1	117.6530	0.000	1	118.4230	0.453	3	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6,6]-4:C-3:	C(N[6]C[6,6a]C[6,6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CCO)	C(N[6]C[6,6a]C[6,6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CCO){1|C<4>,1|N<2>,1|O<1>,2|H<1>,2|N<3>,2|O<2>}	117.0990	0.243	2	117.0990	0.059	2	117.0990	0.059	2	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(CCO)	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(CCO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	118.5400	0.000	1	118.5400	0.000	1	119.1262	0.565	10	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(CCO)	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(CCO){2|C<3>,2|C<4>,2|H<1>}	120.1890	0.000	1	120.1890	0.000	1	119.1262	0.565	10	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(CCO)	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(CCO){2|C<4>,2|H<1>,4|C<3>}	117.6530	0.000	1	117.6530	0.000	1	119.1262	0.565	10	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[5]H)(CCO)	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[5]H)(CCO){1|O<2>,2|H<1>,5|C<3>}	118.8500	0.000	1	118.8500	0.000	1	119.1262	0.565	10	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO){1|C<4>,2|C<3>,3|H<1>}	118.7930	0.000	1	118.7930	0.000	1	119.1262	0.565	10	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO)	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO){1|C<4>,2|H<1>,5|C<3>}	118.9760	0.000	1	119.4474	0.184	5	119.1262	0.565	10	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO)	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO){1|S<2>,3|H<1>,4|C<3>}	119.2895	0.059	2	119.4474	0.184	5	119.1262	0.565	10	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO)	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO){2|H<1>,5|C<3>}	120.1170	0.000	1	119.4474	0.184	5	119.1262	0.565	10	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO)	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO){3|H<1>,5|C<3>}	119.5650	0.000	1	119.4474	0.184	5	119.1262	0.565	10	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5a,6]C)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5a,6]C)(C[6]C[6]HH)(CCO){1|C<3>,1|N<3>,2|H<1>}	119.9120	0.000	1	119.9120	0.000	1	119.8623	0.064	3	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCO){1|C<4>,1|S<4>,3|C<3>}	119.8375	0.353	2	119.8375	0.125	2	119.8623	0.064	3	118.7041	2.188	22	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:2:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:N[6]-2:C-3:	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5,6]HO)(N[6]C[5,6])(CCO)	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5,6]HO)(N[6]C[5,6])(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	116.8940	0.000	1	116.8940	0.000	1	117.4390	0.585	5	117.5607	0.557	6	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:2:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:N[6]-2:C-3:	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[5]H)(N[6]C[6])(CCO)	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[5]H)(N[6]C[6])(CCO){1|O<2>,2|H<1>,3|C<3>}	118.1350	0.000	1	118.1350	0.000	1	117.4390	0.585	5	117.5607	0.557	6	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:2:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:N[6]-2:C-3:	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(N[6]C[6])(CCO)	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(N[6]C[6])(CCO){1|C<4>,2|H<1>,3|C<3>}	118.3060	0.000	1	118.3060	0.000	1	117.4390	0.585	5	117.5607	0.557	6	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:2:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:N[6]-2:C-3:	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]N[6]H)(N[6]C[6])(CCO)	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]N[6]H)(N[6]C[6])(CCO){2|C<4>,3|C<3>}	117.3100	0.000	1	117.3100	0.000	1	117.4390	0.585	5	117.5607	0.557	6	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:2:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:N[6]-2:C-3:	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]N[6]CH)(N[6]C[6])(CCO)	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]N[6]CH)(N[6]C[6])(CCO){1|C<3>,1|N<2>}	116.5500	0.000	1	116.5500	0.000	1	117.4390	0.585	5	117.5607	0.557	6	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:2:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:O[6]-2:C-3:	C(N[6]C[6]O[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]HO)(O[6]C[6])(CCO)	C(N[6]C[6]O[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]HO)(O[6]C[6])(CCO){2|C<3>,2|C<4>}	118.1690	0.000	1	118.1690	0.000	1	118.1690	0.000	1	117.5607	0.557	6	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4,6]-4:C[6]-3:C-3:	C(N[6]C[4,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[4,6]C[4,6]2H)(C[6]C[6]H)(CCO)	C(N[6]C[4,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[4,6]C[4,6]2H)(C[6]C[6]H)(CCO){1|C<4>,2|N<3>,3|H<1>}	117.2611	0.964	8	117.2611	0.929	8	117.2611	0.929	8	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-3:C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]S)(CCO)	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]S)(CCO){1|C<4>,2|H<1>,3|C<3>}	120.7390	0.000	1	120.7390	0.000	1	120.7390	0.000	1	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(CCO){1|C<4>,1|H<1>,5|C<3>}	118.7290	0.000	1	118.7290	0.000	1	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCO){1|C<3>,2|H<1>,2|O<2>}	119.0145	0.764	2	119.0145	0.584	2	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(CCO){3|C<3>}	116.9575	0.457	2	116.9575	0.209	2	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[5]H)(C[6]C[6]H)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[5]H)(C[6]C[6]H)(CCO){1|N<3>,2|H<1>,3|C<3>}	118.2970	0.000	1	118.2970	0.000	1	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[5]H)(C[6]N[6]H)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[5]H)(C[6]N[6]H)(CCO){1|H<1>,1|N<3>,3|C<3>}	117.4230	0.000	1	117.4230	0.000	1	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[6]H)(C[6]C[6]H)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[6]H)(C[6]C[6]H)(CCO){1|N<3>,2|H<1>,3|C<3>}	117.1530	0.000	1	117.1530	0.000	1	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6])(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6])(CCO){1|H<1>,6|C<3>}	117.9680	0.000	1	117.9680	0.000	1	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(CCO){1|H<1>,4|C<3>}	118.3980	0.000	1	118.1945	0.083	2	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(CCO){5|C<3>}	117.9910	0.000	1	118.1945	0.083	2	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCO){1|C<4>,1|N<3>,1|O<1>}	116.4510	0.000	1	117.6857	1.023	6	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCO){1|C<4>,1|W<7>,2|H<1>}	117.9326	0.907	5	117.6857	1.023	6	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCO){1|C<3>,1|N<3>,1|O<1>}	120.1500	1.319	2	120.1500	1.741	2	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6])(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6])(CCO){2|H<1>,5|C<3>}	118.3990	0.000	1	118.3990	0.000	1	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCO){1|H<1>,4|C<3>}	119.3960	0.000	1	119.3960	0.000	1	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CCO){1|H<1>,4|C<3>}	121.5610	0.000	1	121.5610	0.000	1	118.3488	1.698	22	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:N[6]-3:C-3:	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5,6]HH)(N[6]C[6]H)(CCO)	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5,6]HH)(N[6]C[6]H)(CCO){1|O<2>,2|C<4>,2|H<1>}	117.0390	0.000	1	117.0390	0.000	1	117.2835	0.120	2	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:N[6]-3:C-3:	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]CH)(N[6]C[6a]C[6])(CCO)	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]CH)(N[6]C[6a]C[6])(CCO){1|O<1>,4|C<3>}	117.5280	0.000	1	117.5280	0.000	1	117.2835	0.120	2	118.0930	1.799	33	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CBrHH)(O)	C(CN[6]O)(Br)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CBrHH)(O)	C(CN[6]O)(Br)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	119.5200	0.000	1	119.0710	0.403	2	119.0710	0.403	2	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CBrHH)(O)	C(CN[6]O)(Br)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CBrHH)(O)	C(CN[6]O)(Br)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	118.6220	0.000	1	119.0710	0.403	2	119.0710	0.403	2	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(N[6]C[5,6]C[6])(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO)	C(N[6]C[5,6]C[6])(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	115.9150	0.000	1	115.9150	0.000	1	115.9150	0.000	1	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	121.0820	0.000	1	121.0820	0.000	1	117.7317	2.299	9	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	117.0238	1.093	4	117.3129	0.824	8	117.7317	2.299	9	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	117.6020	0.711	4	117.3129	0.824	8	117.7317	2.299	9	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	114.4140	0.000	1	114.4140	0.000	1	116.9074	2.357	28	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6,6]HH)2(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6,6]HH)2(CCO){2|H<1>,3|C<4>}	115.6910	0.156	2	115.6910	0.024	2	116.9074	2.357	28	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	116.3193	1.368	3	116.3193	1.871	3	116.9074	2.357	28	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	115.8220	0.000	1	115.8220	0.000	1	116.9074	2.357	28	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	117.7658	1.322	5	117.7658	1.747	5	116.9074	2.357	28	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	116.6677	1.689	6	117.1251	2.470	16	116.9074	2.357	28	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	117.0202	1.601	6	117.1251	2.470	16	116.9074	2.357	28	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,3|H<1>,4|C<3>}	118.4450	0.471	2	117.1251	2.470	16	116.9074	2.357	28	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){2|H<1>,3|C<4>,4|C<3>}	119.0200	0.000	1	117.1251	2.470	16	116.9074	2.357	28	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){4|H<1>,5|C<3>}	115.9650	0.000	1	117.1251	2.470	16	116.9074	2.357	28	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[5,6]-4:C[6]-4:C-3:	C(N[6]C[5,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	N[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCO)	C(N[6]C[5,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	N[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCO){2|O<2>,3|C<4>,6|H<1>}	118.2550	0.000	1	118.2550	0.000	1	118.2550	0.000	1	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6,6]-4:C[6]-4:C-3:	C(N[6]C[6,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]HH)(CCO)	C(N[6]C[6,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]HH)(CCO){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	117.6720	0.000	1	117.6720	0.000	1	117.6765	0.000	2	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6,6]-4:C[6]-4:C-3:	C(N[6]C[6,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HH)(CCO)	C(N[6]C[6,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HH)(CCO){3|C<3>,4|H<1>}	117.6810	0.000	1	117.6810	0.000	1	117.6765	0.000	2	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6]C[5,5,6,6]HH)2(CCO)	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6]C[5,5,6,6]HH)2(CCO){1|C<4>,2|C<3>,2|O<2>}	117.8997	0.320	3	117.8997	0.102	3	117.4619	0.325	9	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6]C[5,6]HH)2(CCO)	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6]C[5,6]HH)2(CCO){1|C<4>,2|C<3>,2|H<1>}	118.1060	0.000	1	118.1060	0.000	1	117.4619	0.325	9	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO){1|C<3>,2|C<4>,2|H<1>}	117.2847	0.382	3	117.2847	0.146	3	117.4619	0.325	9	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,1|N<3>,3|H<1>}	116.7930	0.000	1	116.7930	0.000	1	117.4619	0.325	9	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	116.7050	0.000	1	116.7050	0.000	1	117.4619	0.325	9	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C[6]-4:C-3:	C(N[6]C[5,5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(CCO)	C(N[6]C[5,5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(CCO){1|H<1>,7|C<4>}	119.0265	1.199	2	119.0265	1.437	2	119.0265	1.437	2	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6,6]-4:C[6]-4:C-3:	C(N[6]C[5,6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)(CCO)	C(N[6]C[5,6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)(CCO){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	117.5780	0.000	2	117.5780	0.000	2	117.5780	0.000	2	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(N[6]C[5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[5,6]C[5]2C[6])(C[6]C[5a,6]HH)(CCO)	C(N[6]C[5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[5,6]C[5]2C[6])(C[6]C[5a,6]HH)(CCO){1|C<3>,1|C<4>,1|O<1>,2|N<3>,3|H<1>}	118.7240	0.000	1	118.7240	0.000	1	118.6503	1.110	3	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(N[6]C[5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[5,6]C[5]2C[6])(C[6]C[6,6a]HH)(CCO)	C(N[6]C[5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[5,6]C[5]2C[6])(C[6]C[6,6a]HH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	119.6650	0.000	1	119.6650	0.000	1	118.6503	1.110	3	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(N[6]C[5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]HH)(CCO)	C(N[6]C[5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]HH)(CCO){4|H<1>,5|C<4>}	117.5620	0.000	1	117.5620	0.000	1	118.6503	1.110	3	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO){3|C<4>,5|H<1>}	118.2290	0.000	1	118.2290	0.000	1	118.2290	0.000	1	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6,6]-4:C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]HH)(C[6,6]C[6]3)(CCO)	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]HH)(C[6,6]C[6]3)(CCO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	118.5840	0.000	1	118.5840	0.000	1	118.5840	0.000	1	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[3x6]HH)(C[6]C[6,6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[3x6]HH)(C[6]C[6,6]HH)(CCO){5|C<4>}	118.8230	0.000	1	118.8230	0.000	1	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5,5,6,6]HH)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5,5,6,6]HH)2(CCO){1|C<4>,2|C<3>,2|O<2>}	117.6365	0.144	2	117.6365	0.021	2	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5a,6]CH)(C[6]C[6]CH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5a,6]CH)(C[6]C[6]CH)(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	119.6670	0.000	1	119.6670	0.000	1	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5a]C[6]H)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5a]C[6]H)2(CCO){1|C<4>,2|O<2>,3|C<3>,3|H<1>}	118.3310	0.000	1	118.6645	0.222	2	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5a]C[6]H)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[5a]C[6]H)2(CCO){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	118.9980	0.000	1	118.6645	0.222	2	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6]C[6a]H)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6]C[6a]H)2(CCO){2|H<1>,3|C<4>,4|C<3>}	120.1475	0.042	2	120.1475	0.002	2	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6]HH)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6]HH)2(CCO){1|C<3>,2|C<4>,2|H<1>}	118.3010	0.751	2	118.3010	0.564	2	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	118.9650	0.000	1	118.9650	0.000	1	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6]H)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6]H)(CCO){2|H<1>,6|C<3>}	118.7445	0.107	2	118.7445	0.011	2	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<3>,1|C<4>,1|W<7>,2|H<1>}	118.2160	0.000	1	118.5970	1.399	4	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	119.4585	0.875	2	118.5970	1.399	4	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|W<7>,2|C<4>,2|H<1>}	117.2550	0.000	1	118.5970	1.399	4	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	117.9970	0.583	2	118.1706	0.527	16	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	118.1655	0.782	13	118.1706	0.527	16	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	118.5840	0.000	1	118.1706	0.527	16	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CCO){2|C<3>,2|C<4>,3|H<1>}	118.8170	0.000	1	118.8170	0.000	1	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO){2|C<4>,2|H<1>,3|C<3>}	119.8580	0.000	1	119.8580	0.000	1	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,2|H<1>,5|C<3>}	119.1230	0.000	1	118.9008	0.045	5	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	118.9980	0.095	2	118.9008	0.045	5	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	118.6040	0.000	1	118.9008	0.045	5	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,3|H<1>,4|C<3>}	118.7810	0.000	1	118.9008	0.045	5	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO){1|Cu<4>,3|C<4>}	118.3470	0.604	4	118.5161	0.245	8	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO){1|Mo<9>,3|C<4>}	118.5615	0.071	2	118.5161	0.245	8	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO){1|Pt<4>,3|C<4>}	118.8090	0.567	2	118.5161	0.245	8	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]N[6]HH)2(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]N[6]HH)2(CCO){1|C<4>,2|N<3>}	117.8050	0.000	1	117.8050	0.000	1	118.5443	0.595	49	117.9315	1.642	110	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CHHS)(O)	C(CN[6]O)(SC)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)	C(N[6]C[6,6a]C[6])(CHHS)(O)	C(CN[6]O)(SC)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	118.9800	0.000	1	118.9800	0.000	1	118.9800	0.000	1	118.9800	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CN)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CN)(H)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,1|N<3>,3|H<1>}	116.7390	0.000	1	116.3235	0.345	2	116.3235	0.345	2	117.2200	2.785	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CN)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CN)(H)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	115.9080	0.000	1	116.3235	0.345	2	116.3235	0.345	2	117.2200	2.785	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC)(H)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC)(H)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO){1|C<4>,2|C<3>,2|H<1>}	116.9300	0.000	1	116.9300	0.000	1	117.2761	3.200	13	117.2200	2.785	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC[6a])(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC[6a])(H)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	115.4620	0.000	1	115.7322	0.087	5	117.2761	3.200	13	117.2200	2.785	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC[6a])(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC[6a])(H)2	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	115.8560	0.443	2	115.7322	0.087	5	117.2761	3.200	13	117.2200	2.785	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC[6a])(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC[6a])(H)2	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	115.7435	0.221	2	115.7322	0.087	5	117.2761	3.200	13	117.2200	2.785	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OH)(H)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OH)(H)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO){2|H<1>,3|C<3>}	117.9680	0.000	1	117.9680	0.000	1	117.2761	3.200	13	117.2200	2.785	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OH)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OH)(H)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	118.5050	1.815	6	118.5050	3.295	6	117.2761	3.200	13	117.2200	2.785	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHS)(O)	C(CN[6]O)(SC)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CHHS)(O)	C(CN[6]O)(SC)(H)2	N[6](C[6]C[6]HH)2(CCO){1|S<2>,4|H<1>}	119.0940	0.000	1	119.0940	0.000	1	117.7520	3.602	2	117.2200	2.785	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHS)(O)	C(CN[6]O)(SC[5a])(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CHHS)(O)	C(CN[6]O)(SC[5a])(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	116.4100	0.000	1	116.4100	0.000	1	117.7520	3.602	2	117.2200	2.785	17	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	3:3:3:	N[6]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C(N[6]C[6,6a]2)(CN[5]HH)(O)	C(N[5]C[5,6a]C[5])(CN[6]O)(H)2	N[6](C[6,6a]C[6,6a]C[6a])2(CCO)	C(N[6]C[6,6a]2)(CN[5]HH)(O)	C(N[5]C[5,6a]C[5])(CN[6]O)(H)2	N[6](C[6,6a]C[6,6a]C[6a])2(CCO){1|O<2>,2|H<1>,4|C<3>}	116.1080	0.000	1	116.1080	0.000	1	116.1080	0.000	1	116.1080	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCC)(H)2	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCC)(H)2	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	118.9870	0.000	1	118.9870	0.000	1	118.9870	0.000	1	118.0685	1.687	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	3:4:3:	N[6]-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CHHN)(O)	C(NC[6a]H)(CN[6]O)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)	C(N[6]C[6,6a]C[6])(CHHN)(O)	C(NC[6a]H)(CN[6]O)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	117.1500	0.000	1	117.1500	0.000	1	117.1500	0.000	1	118.0685	1.687	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:2:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:O[6]-2:C-3:	C(N[6]C[6]O[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6]N[6,6]HH)(O[6]C[6,6])(CCO)	C(N[6]C[6]O[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6]N[6,6]HH)(O[6]C[6,6])(CCO){1|C<3>,1|H<1>,2|C<4>}	118.2510	0.000	1	118.2510	0.000	1	118.2510	0.000	1	118.2510	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-3:Cl-1:Cl-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCl2C)(O)	C(CN[6]O)(CCO)(Cl)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCl2C)(O)	C(CN[6]O)(CCO)(Cl)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	117.0480	0.000	1	117.0480	0.000	1	117.0480	0.000	1	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-3:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCFF)(O)	C(CN[6]O)(CCH)(F)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCFF)(O)	C(CN[6]O)(CCH)(F)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	119.0870	0.000	2	119.0870	0.000	2	119.0870	0.000	2	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]N)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]N)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	117.9490	0.000	1	117.9490	0.000	1	117.7965	0.047	2	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCO)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCO)(H)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	117.6440	0.000	1	117.6440	0.000	1	117.7965	0.047	2	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCC)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCC)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	121.2520	0.000	1	121.2520	0.000	1	117.5139	1.904	18	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCC)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCC)(H)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	116.7193	0.389	8	116.7193	0.151	8	117.5139	1.904	18	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|N<3>,1|O<1>,2|H<1>}	119.3330	1.923	2	119.3330	3.699	2	117.5139	1.904	18	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCN)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCN)(H)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	117.5055	0.452	6	117.5055	0.204	6	117.5139	1.904	18	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCS)(H)2	N[6](C[6]Si[6]HH)2(CCO)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCS)(H)2	N[6](C[6]Si[6]HH)2(CCO){1|O<2>,4|C<4>}	116.5460	0.000	1	116.5460	0.000	1	117.5139	1.904	18	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){1|H<1>,1|O<2>,3|C<4>}	117.7850	0.000	1	116.8363	0.686	3	116.8363	0.686	3	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){2|C<3>,3|H<1>}	116.3620	0.148	2	116.8363	0.686	3	116.8363	0.686	3	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(CN[6]O)(F)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(CN[6]O)(F)2	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	118.9260	0.000	1	118.9260	0.000	1	118.9260	0.000	1	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO){1|C<4>,2|N<3>,5|H<1>}	117.5420	0.000	1	118.1865	0.831	2	118.1865	0.831	2	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO){1|N<3>,1|O<2>,2|C<4>,4|H<1>}	118.8310	0.000	1	118.1865	0.831	2	118.1865	0.831	2	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6]C[6,6]C[6a]H)2(CCO)	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6]C[6,6]C[6a]H)2(CCO){2|H<1>,3|C<4>,4|C<3>}	117.8670	0.000	1	117.8670	0.000	1	118.0220	0.346	7	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	118.0915	0.729	4	118.0915	0.531	4	118.0220	0.346	7	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	117.9605	0.657	2	117.9605	0.432	2	118.0220	0.346	7	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHN)(O)	C(NC[6a]C)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CHHN)(O)	C(NC[6a]C)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	117.4428	0.678	5	117.4428	0.459	5	117.4428	0.459	5	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CN[5]HH)(O)	C(N[5]C[5]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CN[5]HH)(O)	C(N[5]C[5]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	115.2550	0.000	1	115.2550	0.000	1	115.2550	0.000	1	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]N[5a])(CN[6]O)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]N[5a])(CN[6]O)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){2|H<1>,6|C<3>}	116.5960	0.000	1	116.5960	0.000	1	116.5960	0.000	1	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	117.6333	0.121	3	117.6333	0.015	3	118.5970	1.134	7	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	118.3690	0.000	1	118.3690	0.000	1	118.5970	1.134	7	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	119.0300	0.000	1	119.6367	0.348	3	118.5970	1.134	7	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){2|H<1>,6|C<3>}	119.9400	0.380	2	119.6367	0.348	3	118.5970	1.134	7	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	N[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CN[6a]HH)(O)	C(N[6a]C[6a]N[6a])(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CN[6a]HH)(O)	C(N[6a]C[6a]N[6a])(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	116.6680	0.000	1	116.6680	0.000	1	116.6680	0.000	1	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:S-1:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]HH)(S)	C(C[6a]C[6a]2)(CN[6]S)(H)2	N[6](C[6]C[6]HH)2(CCS)	C(N[6]C[6]2)(CC[6a]HH)(S)	C(C[6a]C[6a]2)(CN[6]S)(H)2	N[6](C[6]C[6]HH)2(CCS){1|O<2>,4|H<1>}	117.1090	4.204	2	117.1090	17.677	2	117.1090	17.677	2	117.7011	1.688	53	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:2:1:	3:3:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C(N[6]C[6,6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[6]O)(OC)(H)	N[6](C[6,6a]C[6,6a]C[6a])2(CCO)	C(N[6]C[6,6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[6]O)(OC)(H)	N[6](C[6,6a]C[6,6a]C[6a])2(CCO){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	116.8110	0.000	1	116.8110	0.000	1	116.8110	0.000	1	116.8110	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:2:1:	4:4:3:	N[6]-3:C-4:O-1:	C[5a]-3:C-3:S-2:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[5a]HS)(O)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[5a]HS)(O)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	117.5490	0.000	1	117.5490	0.000	1	117.5490	0.000	1	117.5490	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:3:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:N-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHN)(O)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHN)(O)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	117.6370	0.000	1	117.6370	0.000	1	117.6370	0.000	1	117.5374	0.043	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:3:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)2(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)2(H)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	117.4245	0.217	2	117.4245	0.047	2	117.4245	0.047	2	117.5374	0.043	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:3:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:N-3:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	117.3980	0.000	1	117.3980	0.000	1	117.3980	0.000	1	117.5374	0.043	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:3:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[6]O)(H)	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[6]O)(H)	N[6](C[6]C[6a]C[6]H)2(CCO){4|H<1>,5|C<3>}	117.8030	0.000	1	117.8030	0.000	1	117.8030	0.000	1	117.5374	0.043	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:4:1:	3:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCO)	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCO){1|O<2>,2|C<3>,3|H<1>}	117.3610	0.000	1	117.3610	0.000	1	117.3610	0.000	1	117.3610	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:4:1:	4:4:3:	N[6]-3:C-4:O-1:	B[5]-3:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CB[5]CH)(O)	C(B[5]O[5]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CB[5]CH)(O)	C(B[5]O[5]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	118.5900	0.000	1	118.5900	0.000	1	118.5900	0.000	1	117.9840	0.277	9	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:4:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	118.1495	0.873	2	117.7740	0.453	4	117.8568	0.305	6	117.9840	0.277	9	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:4:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	117.3985	0.180	2	117.7740	0.453	4	117.8568	0.305	6	117.9840	0.277	9	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:4:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(CCO)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(CCO){2|H<1>,3|C<4>}	117.8190	0.000	1	117.8190	0.000	1	117.8568	0.305	6	117.9840	0.277	9	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:4:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	118.2260	0.000	1	118.2260	0.000	1	117.8568	0.305	6	117.9840	0.277	9	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:4:1:	4:4:3:	N[6]-3:C-4:O-1:	N[6]-3:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6a]C[6]H)2(CCO){2|H<1>,6|C<3>}	118.0625	0.466	2	118.0625	0.217	2	118.0625	0.217	2	117.9840	0.277	9	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:4:2:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:O-2:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO){1|C<3>,1|C<4>,3|H<1>}	117.7000	0.000	1	117.7000	0.000	1	118.0925	0.308	2	118.0925	0.308	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:3:4:2:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:O-2:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	118.4850	0.000	1	118.4850	0.000	1	118.0925	0.308	2	118.0925	0.308	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	3:3:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-3:N[6]-3:C-3:	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CH3)(H)2	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO)	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CH3)(H)2	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO){1|H<1>,2|C<4>}	115.3500	1.392	2	115.3500	1.937	2	115.3500	1.937	2	115.3500	1.937	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:2:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-4:N[6]-2:C-3:	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](C[6]C[6]2H)(N[6]C[6])(CCO)	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](C[6]C[6]2H)(N[6]C[6])(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<2>}	119.5710	0.000	1	119.5710	0.000	1	117.9190	5.458	2	117.9190	5.458	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:2:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-4:N[6]-2:C-3:	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CH3)(H)2	N[6](C[6]N[6]CH)(N[6]C[6])(CCO)	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CH3)(H)2	N[6](C[6]N[6]CH)(N[6]C[6])(CCO){1|C<3>,1|N<2>}	116.2670	0.000	1	116.2670	0.000	1	117.9190	5.458	2	117.9190	5.458	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	C[6,6]-4:C[6]-3:C-3:	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CCHH)(Br)(H)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO)	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CCHH)(Br)(H)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO){2|C<3>,2|C<4>,4|H<1>}	117.4030	0.000	1	117.4030	0.000	1	117.2335	0.057	2	117.2335	0.057	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	C[6,6]-4:C[6]-3:C-3:	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CH3)(Br)(H)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO)	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CH3)(Br)(H)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO){2|C<3>,3|C<4>,3|H<1>}	117.0640	0.000	1	117.0640	0.000	1	117.2335	0.057	2	117.2335	0.057	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(CCO){1|C<3>,1|S<2>,2|H<1>}	118.6560	0.000	1	118.6560	0.000	1	118.3950	1.531	11	118.3950	1.531	11	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	119.7450	0.870	2	119.7450	0.756	2	118.3950	1.531	11	118.3950	1.531	11	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	117.7705	0.837	2	117.7705	0.700	2	118.3950	1.531	11	118.3950	1.531	11	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CCO){2|C<3>,2|C<4>,3|H<1>}	116.8410	0.000	1	116.8410	0.000	1	118.3950	1.531	11	118.3950	1.531	11	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CH3)(H)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CH3)(H)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CCO){1|C<3>,1|C<4>,2|O<2>}	117.9845	0.746	2	117.9845	0.557	2	118.3950	1.531	11	118.3950	1.531	11	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,1|N<3>,3|H<1>}	116.8940	0.000	1	116.8940	0.000	1	118.3950	1.531	11	118.3950	1.531	11	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CHHN)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CHHN)(H)2	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	119.4770	1.209	2	119.4770	1.462	2	118.3950	1.531	11	118.3950	1.531	11	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:2:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:N-2:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHN)(NC)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHN)(NC)(H)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	117.4550	0.000	1	117.4550	0.000	1	117.4550	0.000	1	117.4550	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:3:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHH)(NCH)(H)	N[6](C[6]C[6,6]HH)2(CCO)	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHH)(NCH)(H)	N[6](C[6]C[6,6]HH)2(CCO){2|H<1>,3|C<4>}	121.6040	0.000	1	121.6040	0.000	1	119.0230	13.323	2	119.0230	13.323	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:3:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHN)(NCH)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHN)(NCH)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	116.4420	0.000	1	116.4420	0.000	1	119.0230	13.323	2	119.0230	13.323	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:3:4:	3:4:3:	N[6]-3:C-4:O-1:	N[6]-3:C-4:C-3:C-4:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(CCO)	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(CCO){1|H<1>,4|C<3>}	119.4050	0.000	1	119.4050	0.000	1	119.4050	0.000	1	119.4050	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:4:1:	4:3:3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHO)(CH3)(H)	N[6](C[6]C[6]CH)(C[6]O[6]O)(CCO)	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHO)(CH3)(H)	N[6](C[6]C[6]CH)(C[6]O[6]O)(CCO){1|C<4>,2|H<1>}	121.1105	0.723	2	121.1105	0.523	2	121.1105	0.523	2	121.1105	0.523	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:4:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCCO)(CH3)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCCO)(CH3)(H)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	118.5070	0.000	1	118.5070	0.000	1	118.9017	0.496	6	118.8094	0.473	7	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:4:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	N[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	N[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	118.6250	0.185	2	118.6250	0.034	2	118.9017	0.496	6	118.8094	0.473	7	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:4:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	119.0125	1.258	2	119.0125	1.582	2	118.9017	0.496	6	118.8094	0.473	7	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:4:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	119.6280	0.000	1	119.6280	0.000	1	118.9017	0.496	6	118.8094	0.473	7	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:4:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:N-4:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(NCHH)(CH3)(H)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CCO)	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(NCHH)(CH3)(H)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CCO){2|C<3>,2|H<1>}	118.2560	0.000	1	118.2560	0.000	1	118.2560	0.000	1	118.8094	0.473	7	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:4:4:	3:3:3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[6]-3:C[6]-3:C-3:	C(N[6]C[6]2)(CC3)(O)	C(CN[6]O)(CH3)3	N[6](C[6]C[6]H)2(CCO)	C(N[6]C[6]2)(CC3)(O)	C(CN[6]O)(CH3)3	N[6](C[6]C[6]H)2(CCO){1|H<1>,2|C<4>}	120.0280	0.000	1	120.0280	0.000	1	120.0280	0.000	1	119.8655	0.053	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	3:4:4:4:	3:3:3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C[6]-3:N[6]-3:C-3:	C(N[6]C[6]N[6])(CC3)(O)	C(CN[6]O)(CH3)3	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO)	C(N[6]C[6]N[6])(CC3)(O)	C(CN[6]O)(CH3)3	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO){1|H<1>,2|C<4>}	119.7030	0.000	1	119.7030	0.000	1	119.7030	0.000	1	119.8655	0.053	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5,6]-3:C[6]-4:C-3:	C(N[6]C[5,6]C[6])(CCHH)(O)	C(CC[6a]HH)(CN[6]O)(H)2	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CCO)	C(N[6]C[5,6]C[6])(CCHH)(O)	C(CC[6a]HH)(CN[6]O)(H)2	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CCO){3|C<4>,4|H<1>}	116.0760	0.000	1	116.0760	0.000	1	116.0760	0.000	1	116.0760	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-4:C-3:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]2H)(CN[6]O)(F)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]2H)(CN[6]O)(F)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	122.5920	0.000	1	122.5920	0.000	1	121.2585	3.556	2	117.5621	4.451	13	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-4:C-3:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]CH)(CN[6]O)(F)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]CH)(CN[6]O)(F)2	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	119.9250	0.000	1	119.9250	0.000	1	121.2585	3.556	2	117.5621	4.451	13	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-4:C-3:F-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCFH)(O)	C(CC[6a]CH)(CN[6]O)(F)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCFH)(O)	C(CC[6a]CH)(CN[6]O)(F)(H)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	119.6770	0.000	1	119.6770	0.000	1	119.6770	0.000	1	117.5621	4.451	13	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CC[5]HH)(CN[6]O)(H)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CC[5]HH)(CN[6]O)(H)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	115.7025	2.112	2	115.7025	4.461	2	116.5553	1.484	6	117.5621	4.451	13	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]HH)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]HH)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){3|C<3>}	116.5575	0.175	2	116.5575	0.031	2	116.5553	1.484	6	117.5621	4.451	13	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6a]HH)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6a]HH)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	117.4060	0.167	2	117.4060	0.028	2	116.5553	1.484	6	117.5621	4.451	13	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	117.2465	0.078	2	117.2465	0.006	2	117.2465	0.006	2	117.5621	4.451	13	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:1:1:	4:4:3:	N[6]-3:C-4:S-1:	C[5]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[5]HH)(S)	C(C[5]C[5,5]O[5]H)(CN[6]S)(H)2	N[6](C[6]C[6]HH)2(CCS)	C(N[6]C[6]2)(CC[5]HH)(S)	C(C[5]C[5,5]O[5]H)(CN[6]S)(H)2	N[6](C[6]C[6]HH)2(CCS){1|C<4>,4|H<1>}	116.1440	0.573	2	116.1440	0.328	2	116.1440	0.328	2	117.5621	4.451	13	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:4:1:	3:4:3:	N[6]-3:C-4:O-1:	N[6]-4:C-3:C-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|C<4>,2|C<3>,3|H<1>}	116.6280	0.000	1	116.6280	0.000	1	116.6280	0.000	1	116.6280	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:4:1:	4:3:3:	N[6]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C[6,6]-4:C[6]-3:C-3:	C(N[6]C[6,6]C[6])(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO)	C(N[6]C[6,6]C[6])(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO){2|C<3>,2|C<4>,4|H<1>}	116.3915	2.774	2	116.3915	7.695	2	116.3915	7.695	2	117.8383	10.127	3	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:4:1:	4:3:3:	N[6]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C[6]-4:C[6]-3:C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HO)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]CH)(C[6]O[6]O)(CCO)	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HO)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]CH)(C[6]O[6]O)(CCO){1|C<4>,2|H<1>}	120.7320	0.000	1	120.7320	0.000	1	120.7320	0.000	1	117.8383	10.127	3	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:4:1:	4:4:3:	N[6]-3:C-4:H-1:	B-4:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CBCH)(H)	C(BC[6a]2H)(CN[6]H)(CH3)(H)	N[6](C[6]C[6]CC)2(CCH)	C(N[6]C[6]2)(CBCH)(H)	C(BC[6a]2H)(CN[6]H)(CH3)(H)	N[6](C[6]C[6]CC)2(CCH){1|C<4>,4|H<1>}	131.7690	0.000	1	131.7690	0.000	1	131.7690	0.000	1	124.5026	41.398	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:4:1:	4:4:3:	N[6]-3:C-4:H-1:	C[5]-4:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[5]CH)(H)	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	N[6](C[6]C[6]CC)2(CCH)	C(N[6]C[6]2)(CC[5]CH)(H)	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	N[6](C[6]C[6]CC)2(CCH){1|C<4>,4|H<1>}	131.2400	0.000	1	131.2400	0.000	1	131.2400	0.000	1	124.5026	41.398	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:1:	4:3:4:1:	4:4:3:	N[6]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	119.8347	1.007	3	119.8347	1.015	3	119.8347	1.015	3	124.5026	41.398	5	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:2:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(CH3)(OPd)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)	C(N[6]C[6,6a]C[6])(CH3)(OPd)	C(CN[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|Pd<4>,1|C<4>,2|C<3>,2|H<1>}	120.9030	0.820	2	120.9030	0.673	2	120.9030	0.673	2	120.9030	0.673	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:2:	3:1:1:1:	4:4:3:	N[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(NH)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(CH3)(NH)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN){1|C<4>,4|H<1>}	120.9620	0.000	1	120.9620	0.000	1	119.3985	4.889	2	119.3985	4.889	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:2:	3:1:1:1:	4:4:3:	N[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(NRe)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(CH3)(NRe)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN){1|N<3>,4|H<1>}	117.8350	0.000	1	117.8350	0.000	1	119.3985	4.889	2	119.3985	4.889	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:2:	3:3:1:1:	4:4:3:	N[6]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]HH)(NC[5a])	C(C[6a]C[6a]2)(CN[6]N)(H)2	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(CC[6a]HH)(NC[5a])	C(C[6a]C[6a]2)(CN[6]N)(H)2	N[6](C[6]C[6]HH)2(CCN){1|C<4>,4|H<1>}	117.7210	0.000	1	117.7210	0.000	1	117.2865	0.378	2	117.9110	0.903	4	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:2:	3:3:1:1:	4:4:3:	N[6]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CN[6]N)(H)2	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CN[6]N)(H)2	N[6](C[6]C[6]HH)2(CCN){1|O<2>,4|H<1>}	116.8520	0.000	1	116.8520	0.000	1	117.2865	0.378	2	117.9110	0.903	4	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:2:	3:3:1:1:	4:4:3:	N[6]-3:C-4:S-2:	C-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(SCd)	C(CN[6]S)2(H)2	N[6](C[6]C[6]HH)2(CCS)	C(N[6]C[6]2)(CCHH)(SCd)	C(CN[6]S)2(H)2	N[6](C[6]C[6]HH)2(CCS){1|O<2>,4|H<1>}	118.5355	0.878	2	118.5355	0.770	2	118.5355	0.770	2	117.9110	0.903	4	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:3:	3:1:1:1:	4:4:3:	N[6]-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(NHH)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(CH3)(NHH)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN){1|C<4>,4|H<1>}	120.0650	0.000	1	120.0650	0.000	1	120.0650	0.000	1	120.0650	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:3:	3:3:1:1:	4:4:3:	N[6]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(CCC)	C(CC[6a]O)(CN[6]C)(H)2	N[6](C[6]C[6]HH)2(CCC)	C(N[6]C[6]2)(CCHH)(CCC)	C(CC[6a]O)(CN[6]C)(H)2	N[6](C[6]C[6]HH)2(CCC){1|C<4>,4|H<1>}	116.8972	1.291	4	116.8972	1.665	4	116.8972	1.665	4	116.8972	1.665	4	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:3:	3:4:1:1:	4:4:3:	N[6]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(CCC)	C(CN[6]C)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCC)	C(N[6]C[6]2)(CCHH)(CCC)	C(CN[6]C)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCC){1|O<2>,4|H<1>}	116.6510	0.000	1	116.6510	0.000	1	116.6510	0.000	1	116.6510	0.000	1	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:4:	3:1:1:1:	3:3:3:	N[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-3:C-3:	C(N[6]C[6,6a]C[6])(CH3)2	C(CN[6]C)(H)3	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]N[6]Ir)(CCC)	C(N[6]C[6,6a]C[6])(CH3)2	C(CN[6]C)(H)3	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]N[6]Ir)(CCC){1|H<1>,4|C<3>}	114.1720	0.930	4	114.1720	0.865	4	114.1720	0.865	4	114.1720	0.865	4	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP2_SP3	C	C	N[6]	3:4:4:	3:4:1:1:	4:2:3:	N[6]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C[6]-4:N[6]-2:C-3:	C(N[6]C[6]N[6])(CCHH)2	C(CN[6]C)(CCHH)(H)2	N[6](C[6]Si[6]HH)(N[6]C[6])(CCC)	C(N[6]C[6]N[6])(CCHH)2	C(CN[6]C)(CCHH)(H)2	N[6](C[6]Si[6]HH)(N[6]C[6])(CCC){1|C<3>,1|O<2>,2|C<4>}	119.6425	0.470	2	119.6425	0.221	2	119.6425	0.221	2	119.6425	0.221	2	117.9269	3.286	367	117.9130	3.273	373
930	490	856	0:SP2_SP3_SP3	C	C	N[6,6]	3:2:4:	3:1:1:1:	4:4:3:	N[6,6]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	Ga[6,6]-4:Ga[6,6]-4:C-3:	C(N[6,6]Ga[6,6]2)(NC[6a])(CH3)	C(CN[6,6]N)(H)3	N[6,6](Ga[6,6]N[6]2C)2(CCN)	C(N[6,6]Ga[6,6]2)(NC[6a])(CH3)	C(CN[6,6]N)(H)3	N[6,6](Ga[6,6]N[6]2C)2(CCN){2|H<1>,4|C<3>}	117.9980	0.000	1	117.9980	0.000	1	117.9980	0.000	1	117.9980	0.000	1	117.9980	0.000	1	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:3:4:	3:1:1:1:	4:4:3:	N[6]-3:C-3:C-4:	C-3:F-1:F-1:F-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]H)(CF3)	C(CN[6]C)(F)3	N[6](C[6]C[6]HH)2(CCC)	C(N[6]C[6]2)(CC[6a]H)(CF3)	C(CN[6]C)(F)3	N[6](C[6]C[6]HH)2(CCC){1|N<3>,4|H<1>}	117.3280	0.000	1	117.3280	0.000	1	117.3280	0.000	1	117.5207	0.031	4	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:3:4:	3:1:1:1:	4:4:3:	N[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(NReH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(NReH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN){1|N<3>,4|H<1>}	117.4160	0.000	1	117.5350	0.028	2	117.5850	0.022	3	117.5207	0.031	4	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:3:4:	3:1:1:1:	4:4:3:	N[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(NReH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(NReH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN){1|O<2>,4|H<1>}	117.6540	0.000	1	117.5350	0.028	2	117.5850	0.022	3	117.5207	0.031	4	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:3:4:	3:1:1:1:	4:4:3:	N[6]-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(NZnH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN)	C(N[6]C[6]2)(NZnH)(CH3)	C(CN[6]N)(H)3	N[6](C[6]C[6]HH)2(CCN){1|C<4>,4|H<1>}	117.6850	0.000	1	117.6850	0.000	1	117.5850	0.022	3	117.5207	0.031	4	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6])(C[6]C[6]CC)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6a]C[6])(C[6]C[6]CC)(CCO){3|C<3>,3|H<1>}	119.3380	0.000	1	119.3380	0.000	1	119.3380	0.000	1	119.3380	0.000	1	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C[5,6]-4:C[6]-4:C-3:	C(N[6]C[5,6]C[6])(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO)	C(N[6]C[5,6]C[6])(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO){1|C<3>,2|H<1>,4|C<4>}	116.5310	0.000	1	116.5310	0.000	1	116.5310	0.000	1	116.6920	1.964	3	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	115.3780	0.000	1	115.3780	0.000	1	115.3780	0.000	1	116.6920	1.964	3	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:4:1:	3:1:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	118.1670	0.000	1	118.1670	0.000	1	118.1670	0.000	1	116.6920	1.964	3	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:4:1:	3:2:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:N-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NN)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NN)(H)2	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	117.6760	0.000	1	117.6760	0.000	1	117.6760	0.000	1	117.6760	0.000	1	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCH)(H)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCH)(H)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO){1|H<1>,3|C<3>}	115.7270	0.000	1	115.7270	0.000	1	115.7270	0.000	1	117.4477	8.805	3	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCH)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCH)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO){2|C<3>,2|H<1>,3|C<4>}	120.8740	0.000	1	120.8740	0.000	1	120.8740	0.000	1	117.4477	8.805	3	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:4:1:	3:3:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO)	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCO){2|C<3>,2|H<1>}	115.7420	0.000	1	115.7420	0.000	1	115.7420	0.000	1	117.4477	8.805	3	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	3:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	N[6]-3:C[6]-4:C-3:	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CCO)	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	N[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CCO){1|C<4>,2|H<1>,3|C<3>}	116.8990	0.219	2	116.8990	0.048	2	116.8990	0.048	2	116.8990	0.048	2	117.2501	2.221	15	117.2969	2.108	16
930	490	856	0:SP2_SP3_SP3	C	C	N[6]	3:4:1:	3:4:1:1:	4:4:3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CHHN)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CHHN)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	115.4380	0.000	1	115.4380	0.000	1	115.4380	0.000	1	115.4380	0.000	1	117.2501	2.221	15	117.2969	2.108	16
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	2:3:1:1:	3:	N-2:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NC[6])(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(NC[6])(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	116.7780	0.000	1	116.7780	0.000	1	116.7780	0.000	1	125.5134	15.434	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	2:3:1:1:	3:	O-2:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(OC[6])(CHHO)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(OC[6])(CHHO)(O)	C(OC[6a])(COO)(H)2	O(CCO)	125.7765	4.116	2	125.7765	16.942	2	126.7613	3.472	7	125.5134	15.434	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	2:3:1:1:	3:	O-2:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(OC[6a])(CHHO)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(OC[6a])(CHHO)(O)	C(OC[6a])(COO)(H)2	O(CCO)	127.1552	0.542	5	127.1552	0.293	5	126.7613	3.472	7	125.5134	15.434	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(NC[6a])(CBrHH)(O)	C(CNO)(Br)(H)2	O(CCN)	C(NC[6a])(CBrHH)(O)	C(CNO)(Br)(H)2	O(CCN)	119.8400	0.000	1	119.8400	0.000	1	119.8400	0.000	1	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(NC[5])(CCl3)(O)	C(CNO)(Cl)3	O(CCN)	C(NC[5])(CCl3)(O)	C(CNO)(Cl)3	O(CCN)	118.5270	0.000	1	118.5270	0.000	1	118.1275	0.319	2	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(NC[6])(CCl3)(O)	C(CNO)(Cl)3	O(CCN)	C(NC[6])(CCl3)(O)	C(CNO)(Cl)3	O(CCN)	117.7280	0.000	1	117.7280	0.000	1	118.1275	0.319	2	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[5])(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[5])(CF3)(O)	C(CNO)(F)3	O(CCN)	116.5010	0.000	1	116.5010	0.000	1	117.4300	2.690	5	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[5a])(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[5a])(CF3)(O)	C(CNO)(F)3	O(CCN)	117.7660	0.000	1	117.7660	0.000	1	117.4300	2.690	5	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[6])(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[6])(CF3)(O)	C(CNO)(F)3	O(CCN)	119.1060	0.000	1	119.1060	0.000	1	117.4300	2.690	5	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[6a])(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[6a])(CF3)(O)	C(CNO)(F)3	O(CCN)	118.6760	0.000	1	118.6760	0.000	1	117.4300	2.690	5	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NN[5])(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NN[5])(CF3)(O)	C(CNO)(F)3	O(CCN)	115.1010	0.000	1	115.1010	0.000	1	117.4300	2.690	5	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NB[5x3,5x5,20x6])(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NB[5x3,5x5,20x6])(CH3)(O)	C(CNO)(H)3	O(CCN)	122.2490	1.561	2	122.2490	2.438	2	121.6551	2.186	26	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5])(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5])(CH3)(O)	C(CNO)(H)3	O(CCN)	120.6614	1.007	5	120.6614	1.014	5	121.6551	2.186	26	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5a])(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5a])(CH3)(O)	C(CNO)(H)3	O(CCN)	124.1840	0.061	2	124.1840	0.004	2	121.6551	2.186	26	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6,6])(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6,6])(CH3)(O)	C(CNO)(H)3	O(CCN)	120.7190	0.000	1	120.7190	0.000	1	121.6551	2.186	26	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6])(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6])(CH3)(O)	C(CNO)(H)3	O(CCN)	122.0310	0.495	2	122.0310	0.245	2	121.6551	2.186	26	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a])(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a])(CH3)(O)	C(CNO)(H)3	O(CCN)	121.5771	1.473	14	121.5771	2.171	14	121.6551	2.186	26	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(OC[6])(CCl3)(O)	C(COO)(Cl)3	O(CCO)	C(OC[6])(CCl3)(O)	C(COO)(Cl)3	O(CCO)	122.6677	0.184	3	122.6677	0.034	3	122.6677	0.034	3	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(OB[3x6])(CF3)(O)	C(COO)(F)3	O(CCO)	C(OB[3x6])(CF3)(O)	C(COO)(F)3	O(CCO)	119.8380	0.000	1	119.8380	0.000	1	119.6804	3.073	8	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(OC[6,6])(CF3)(O)	C(COO)(F)3	O(CCO)	C(OC[6,6])(CF3)(O)	C(COO)(F)3	O(CCO)	122.0080	0.826	2	122.0080	0.682	2	119.6804	3.073	8	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(OC[6a])(CF3)(O)	C(COO)(F)3	O(CCO)	C(OC[6a])(CF3)(O)	C(COO)(F)3	O(CCO)	117.0160	0.000	1	117.0160	0.000	1	119.6804	3.073	8	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(OI[5])(CF3)(O)	C(COO)(F)3	O(CCO)	C(OI[5])(CF3)(O)	C(COO)(F)3	O(CCO)	119.1432	0.756	4	119.1432	0.572	4	119.6804	3.073	8	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OB[3,3,5,4x6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OB[3,3,5,4x6])(CH3)(O)	C(COO)(H)3	O(CCO)	122.6690	0.000	1	122.6690	0.000	1	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OB[5,5])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OB[5,5])(CH3)(O)	C(COO)(H)3	O(CCO)	125.3120	0.238	2	125.3120	0.056	2	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OB[5])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OB[5])(CH3)(O)	C(COO)(H)3	O(CCO)	123.8636	0.905	5	123.8636	0.820	5	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OB[5x3,5x5,20x6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OB[5x3,5x5,20x6])(CH3)(O)	C(COO)(H)3	O(CCO)	126.0010	0.387	2	126.0010	0.150	2	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OB[6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OB[6])(CH3)(O)	C(COO)(H)3	O(CCO)	123.8112	1.005	9	123.8112	1.011	9	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OB[6a])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OB[6a])(CH3)(O)	C(COO)(H)3	O(CCO)	123.2825	0.402	2	123.2825	0.162	2	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[3,5])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[3,5])(CH3)(O)	C(COO)(H)3	O(CCO)	125.4920	0.000	1	125.4920	0.000	1	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[3,6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[3,6])(CH3)(O)	C(COO)(H)3	O(CCO)	126.8262	1.735	6	126.8262	3.011	6	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[3])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[3])(CH3)(O)	C(COO)(H)3	O(CCO)	125.3387	0.099	3	125.3387	0.010	3	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[3x6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[3x6])(CH3)(O)	C(COO)(H)3	O(CCO)	124.7360	0.666	6	124.7360	0.444	6	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[4,5])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[4,5])(CH3)(O)	C(COO)(H)3	O(CCO)	127.5643	1.074	3	127.5643	1.153	3	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[4,6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[4,6])(CH3)(O)	C(COO)(H)3	O(CCO)	125.7535	1.184	13	125.7535	1.401	13	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[4])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[4])(CH3)(O)	C(COO)(H)3	O(CCO)	125.8286	0.768	21	125.8286	0.590	21	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[4x6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[4x6])(CH3)(O)	C(COO)(H)3	O(CCO)	124.3900	0.489	2	124.3900	0.239	2	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[5,5,6,6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[5,5,6,6])(CH3)(O)	C(COO)(H)3	O(CCO)	124.1370	0.000	1	124.1370	0.000	1	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[5,5,6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[5,5,6])(CH3)(O)	C(COO)(H)3	O(CCO)	126.6000	0.000	1	126.6000	0.000	1	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[5,5])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[5,5])(CH3)(O)	C(COO)(H)3	O(CCO)	125.3264	0.760	13	125.3264	0.578	13	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[5,6,6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[5,6,6])(CH3)(O)	C(COO)(H)3	O(CCO)	125.8030	0.222	2	125.8030	0.049	2	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(CCO)	125.4452	1.161	41	125.4452	1.348	41	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(CCO)	125.8533	0.871	295	125.8533	0.758	295	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(CCO)	126.9771	1.103	20	126.9771	1.217	20	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(CCO)	125.8987	0.847	33	125.8987	0.718	33	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(CCO)	125.7887	0.948	1225	125.7887	0.900	1225	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(CCO)	126.6912	0.839	318	126.6912	0.704	318	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OI[5])(CH3)(O)	C(COO)(H)3	O(CCO)	C(OI[5])(CH3)(O)	C(COO)(H)3	O(CCO)	126.9620	0.854	2	126.9620	0.730	2	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(ON[5])(CH3)(O)	C(COO)(H)3	O(CCO)	C(ON[5])(CH3)(O)	C(COO)(H)3	O(CCO)	126.1790	0.000	1	126.1790	0.000	1	125.9270	1.028	2028	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	O-2:C-4:O-1:	C-3:H-1:I-1:I-1:	C-3:	C(OC[3x6])(CHII)(O)	C(COO)(H)(I)2	O(CCO)	C(OC[3x6])(CHII)(O)	C(COO)(H)(I)2	O(CCO)	120.8420	0.000	1	120.8420	0.000	1	120.8420	0.000	1	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	S-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(SC[3x6])(CH3)(O)	C(COS)(H)3	O(CCS)	C(SC[3x6])(CH3)(O)	C(COS)(H)3	O(CCS)	124.9005	0.409	2	124.9005	0.168	2	123.8745	1.658	33	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	S-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(SC[4])(CH3)(O)	C(COS)(H)3	O(CCS)	C(SC[4])(CH3)(O)	C(COS)(H)3	O(CCS)	124.4540	0.000	1	124.4540	0.000	1	123.8745	1.658	33	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	S-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(SC[6])(CH3)(O)	C(COS)(H)3	O(CCS)	C(SC[6])(CH3)(O)	C(COS)(H)3	O(CCS)	122.4769	2.168	7	122.4769	4.699	7	123.8745	1.658	33	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	S-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(SC[6a])(CH3)(O)	C(COS)(H)3	O(CCS)	C(SC[6a])(CH3)(O)	C(COS)(H)3	O(CCS)	124.1855	0.538	23	124.1855	0.289	23	123.8745	1.658	33	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:	Se-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(SeC[6a])(CH3)(O)	C(CSeO)(H)3	O(CSeC)	C(SeC[6a])(CH3)(O)	C(CSeO)(H)3	O(CSeC)	126.2210	0.000	1	126.2210	0.000	1	126.2210	0.000	1	125.7811	1.747	2108	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	3:	N-2:C-4:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(NC[6a])(CCHH)(O)	C(CNO)(CN)(H)2	O(CCN)	C(NC[6a])(CCHH)(O)	C(CNO)(CN)(H)2	O(CCN)	121.5730	0.000	1	121.5730	0.000	1	121.5730	0.000	1	124.3680	5.891	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	3:	N-2:C-4:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(NC[5a])(CHHN)(O)	C(CNO)(NC)(H)2	O(CCN)	C(NC[5a])(CHHN)(O)	C(CNO)(NC)(H)2	O(CCN)	122.5280	0.000	1	122.5280	0.000	1	122.5280	0.000	1	124.3680	5.891	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	3:	O-2:C-4:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(OC[6])(CHHN)(O)	C(COO)(NN)(H)2	O(CCO)	C(OC[6])(CHHN)(O)	C(COO)(NN)(H)2	O(CCO)	126.0383	0.939	3	126.0383	0.882	3	126.0383	0.882	3	124.3680	5.891	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	3:	O-2:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(OC[5])(CHHO)(O)	C(COO)(OC)(H)2	O(CCO)	C(OC[5])(CHHO)(O)	C(COO)(OC)(H)2	O(CCO)	125.5770	0.000	1	125.5770	0.000	1	124.1451	6.929	15	124.3680	5.891	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	3:	O-2:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(OC[6])(CHHO)(O)	C(COO)(OC)(H)2	O(CCO)	C(OC[6])(CHHO)(O)	C(COO)(OC)(H)2	O(CCO)	124.0428	2.700	14	124.0428	7.293	14	124.1451	6.929	15	124.3680	5.891	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	3:	O-2:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(OC[6])(CHHS)(O)	C(COO)(SC)(H)2	O(CCO)	C(OC[6])(CHHS)(O)	C(COO)(SC)(H)2	O(CCO)	125.5100	0.000	1	125.5100	0.000	1	125.8525	0.235	2	124.3680	5.891	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	3:	O-2:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(OC[6a])(CHHS)(O)	C(COO)(SC)(H)2	O(CCO)	C(OC[6a])(CHHS)(O)	C(COO)(SC)(H)2	O(CCO)	126.1950	0.000	1	126.1950	0.000	1	125.8525	0.235	2	124.3680	5.891	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:	N-2:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(NC[5])(CHHN)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(NC[5])(CHHN)(O)	C(CNO)(NCC)(H)2	O(CCN)	121.0730	0.000	1	121.0730	0.000	1	121.0730	0.000	1	122.4814	12.024	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:	O-2:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(OC[6])(CCHH)(O)	C(COO)2(H)2	O(CCO)	C(OC[6])(CCHH)(O)	C(COO)2(H)2	O(CCO)	125.3200	1.595	2	125.3200	2.545	2	125.6060	1.518	3	122.4814	12.024	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:	O-2:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CCC)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CCC)(COO)(H)2	O(CCO)	126.1780	0.000	1	126.1780	0.000	1	125.6060	1.518	3	122.4814	12.024	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(OC[5,6])(CHHN)(O)	C(COO)(NCH)(H)2	O(CCO)	C(OC[5,6])(CHHN)(O)	C(COO)(NCH)(H)2	O(CCO)	126.9180	0.000	1	126.9180	0.000	1	121.6617	17.766	6	122.4814	12.024	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(OC[6a])(CHHN)(O)	C(COO)(NCH)(H)2	O(CCO)	C(OC[6a])(CHHN)(O)	C(COO)(NCH)(H)2	O(CCO)	127.0720	0.000	1	127.0720	0.000	1	121.6617	17.766	6	122.4814	12.024	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(OGa[3x5])(CHHN)(O)	C(COO)(NCC)(H)2	O(CCO)	C(OGa[3x5])(CHHN)(O)	C(COO)(NCC)(H)2	O(CCO)	119.5270	0.000	1	119.5270	0.000	1	121.6617	17.766	6	122.4814	12.024	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(OGa[5,5])(CHHN)(O)	C(COO)(NCC)(H)2	O(CCO)	C(OGa[5,5])(CHHN)(O)	C(COO)(NCC)(H)2	O(CCO)	119.4580	0.000	1	119.4580	0.000	1	121.6617	17.766	6	122.4814	12.024	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(OGa[5,6])(CHHN)(O)	C(COO)(NCC)(H)2	O(CCO)	C(OGa[5,6])(CHHN)(O)	C(COO)(NCC)(H)2	O(CCO)	119.6140	0.000	1	119.6140	0.000	1	121.6617	17.766	6	122.4814	12.024	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(OIn[5,5])(CHHN)(O)	C(COO)(NCC)(H)2	O(CCO)	C(OIn[5,5])(CHHN)(O)	C(COO)(NCC)(H)2	O(CCO)	117.3810	0.000	1	117.3810	0.000	1	121.6617	17.766	6	122.4814	12.024	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:	O-2:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(OGa[5])(CHHN)(O)	C(NC[6]C)(COO)(H)2	O(CCO)	C(OGa[5])(CHHN)(O)	C(NC[6]C)(COO)(H)2	O(CCO)	120.9580	0.675	2	120.9580	0.455	2	120.9580	0.455	2	122.4814	12.024	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:3:1:	3:	O-2:C-4:O-1:	C-3:C-3:N-3:H-1:	C-3:	C(OGa[5])(CCHN)(O)	C(CHH)(COO)(NCC)(H)	O(CCO)	C(OGa[5])(CCHN)(O)	C(CHH)(COO)(NCC)(H)	O(CCO)	119.1720	0.000	1	119.1720	0.000	1	119.1720	0.000	1	119.1720	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:4:3:1:	3:	O-2:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(OC[6a])(CCCH)(O)	C(CC[6a]O)(CH3)(COO)(H)	O(CCO)	C(OC[6a])(CCCH)(O)	C(CC[6a]O)(CH3)(COO)(H)	O(CCO)	123.2600	0.000	1	123.2600	0.000	1	123.2600	0.000	1	124.6353	1.487	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:4:3:1:	3:	O-2:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(OC[5,5,6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(OC[5,5,6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	125.3230	0.371	2	125.3230	0.137	2	125.3230	0.137	2	124.6353	1.487	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:4:3:2:	3:	S-2:C-4:O-1:	C-3:C-4:C-3:O-2:	C-3:	C(SC[6a])(CCCO)(O)	C(CC[6a]O)(CH3)(COS)(ON)	O(CCS)	C(SC[6a])(CCCO)(O)	C(CC[6a]O)(CH3)(COS)(ON)	O(CCS)	121.9670	0.000	1	121.9670	0.000	1	121.9670	0.000	1	121.9670	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5a])(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[5a])(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	123.4840	0.000	1	123.4840	0.000	1	122.6577	0.905	8	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6])(CCHH)(O)	C(CCHO)(CNO)(H)2	O(CCN)	C(NC[6])(CCHH)(O)	C(CCHO)(CNO)(H)2	O(CCN)	121.7650	0.000	1	121.7650	0.000	1	122.6577	0.905	8	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6])(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(NC[6])(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	122.6370	0.000	1	122.6370	0.000	1	122.6577	0.905	8	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a])(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	C(NC[6a])(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	121.3230	0.000	1	121.3230	0.000	1	122.6577	0.905	8	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a])(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(NC[6a])(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	123.7690	0.092	2	123.7690	0.008	2	122.6577	0.905	8	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a])(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(NC[6a])(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	122.2575	0.524	2	122.2575	0.275	2	122.6577	0.905	8	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OB[6])(CCHH)(O)	C(CH3)(COO)(H)2	O(CCO)	C(OB[6])(CCHH)(O)	C(CH3)(COO)(H)2	O(CCO)	124.8400	0.000	1	124.8400	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[4])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)	C(OC[4])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)	128.4370	0.000	1	128.4370	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[5,6])(CCHH)(O)	C(CH3)(COO)(H)2	O(CCO)	C(OC[5,6])(CCHH)(O)	C(CH3)(COO)(H)2	O(CCO)	125.7510	0.000	1	125.7510	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[5])(CCHH)(O)	C(CCCH)(COO)(H)2	O(CCO)	C(OC[5])(CCHH)(O)	C(CCCH)(COO)(H)2	O(CCO)	126.9720	0.000	1	126.9720	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[5])(CCHH)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(OC[5])(CCHH)(O)	C(CCHH)(COO)(H)2	O(CCO)	125.9515	1.036	16	125.9515	1.074	16	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[5])(CCHH)(O)	C(CH3)(COO)(H)2	O(CCO)	C(OC[5])(CCHH)(O)	C(CH3)(COO)(H)2	O(CCO)	126.2417	1.221	11	126.2417	1.492	11	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[5a])(CCHH)(O)	C(CCCH)(COO)(H)2	O(CCO)	C(OC[5a])(CCHH)(O)	C(CCCH)(COO)(H)2	O(CCO)	124.6620	0.000	1	124.6620	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[5a])(CCHH)(O)	C(CC[6a]CH)(COO)(H)2	O(CCO)	C(OC[5a])(CCHH)(O)	C(CC[6a]CH)(COO)(H)2	O(CCO)	125.6200	0.000	1	125.6200	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6])(CCHH)(O)	C(CCCH)(COO)(H)2	O(CCO)	C(OC[6])(CCHH)(O)	C(CCCH)(COO)(H)2	O(CCO)	124.4630	2.256	2	124.4630	5.088	2	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(CCO)	124.9753	0.937	24	124.9753	0.879	24	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6])(CCHH)(O)	C(CC[3]HH)(COO)(H)2	O(CCO)	C(OC[6])(CCHH)(O)	C(CC[3]HH)(COO)(H)2	O(CCO)	125.1917	0.391	3	125.1917	0.153	3	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6])(CCHH)(O)	C(CH3)(COO)(H)2	O(CCO)	C(OC[6])(CCHH)(O)	C(CH3)(COO)(H)2	O(CCO)	126.6583	0.420	3	126.6583	0.176	3	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CC3)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CC3)(COO)(H)2	O(CCO)	126.0060	0.000	1	126.0060	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CCCH)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CCCH)(COO)(H)2	O(CCO)	126.0730	0.000	1	126.0730	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	O(CCO)	127.4589	1.014	11	127.4589	1.028	11	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CCHN)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CCHN)(COO)(H)2	O(CCO)	126.7460	0.000	1	126.7460	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CC[5]CH)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CC[5]CH)(COO)(H)2	O(CCO)	126.6930	0.000	1	126.6930	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)	126.8375	0.053	2	126.8375	0.003	2	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CC[6]CH)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CC[6]CH)(COO)(H)2	O(CCO)	126.8430	0.378	2	126.8430	0.143	2	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CC[6a]ClH)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CC[6a]ClH)(COO)(H)2	O(CCO)	127.1990	0.000	1	127.1990	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CC[6a]HH)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CC[6a]HH)(COO)(H)2	O(CCO)	125.1430	1.389	2	125.1430	1.929	2	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CC[6a]HN)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CC[6a]HN)(COO)(H)2	O(CCO)	125.5320	0.000	1	125.5320	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CH3)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CH3)(COO)(H)2	O(CCO)	127.3690	0.164	3	127.3690	0.027	3	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(O)	C(CHHS)(COO)(H)2	O(CCO)	C(OC[6a])(CCHH)(O)	C(CHHS)(COO)(H)2	O(CCO)	123.5197	1.550	3	123.5197	2.401	3	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OGa[4x6])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)	C(OGa[4x6])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)	120.5980	0.000	1	120.5980	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(ON[5])(CCHH)(O)	C(CC[6]HH)(COO)(H)2	O(CCO)	C(ON[5])(CCHH)(O)	C(CC[6]HH)(COO)(H)2	O(CCO)	128.8920	0.000	1	128.8920	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(OSi[4x6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(OSi[4x6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(CCO)	121.4850	0.000	1	121.4850	0.000	1	125.8313	2.374	97	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	S-2:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(SC[6a])(CBrCH)(O)	C(CCHN)(COS)(Br)(H)	O(CCS)	C(SC[6a])(CBrCH)(O)	C(CCHN)(COS)(Br)(H)	O(CCS)	119.3770	0.000	1	119.3770	0.000	1	119.3770	0.000	1	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	S-2:C-4:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(SC[6a])(CCFH)(O)	C(CH3)(COS)(F)(H)	O(CCS)	C(SC[6a])(CCFH)(O)	C(CH3)(COS)(F)(H)	O(CCS)	121.6430	0.000	1	121.6430	0.000	1	121.6430	0.000	1	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	S-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(SC[6a])(CCHH)(O)	C(CCHH)(COS)(H)2	O(CCS)	C(SC[6a])(CCHH)(O)	C(CCHH)(COS)(H)2	O(CCS)	124.8696	1.074	10	124.8696	1.153	10	124.8098	0.944	13	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	S-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(SC[6a])(CCHH)(O)	C(CC[5]HH)(COS)(H)2	O(CCS)	C(SC[6a])(CCHH)(O)	C(CC[5]HH)(COS)(H)2	O(CCS)	125.2890	0.000	1	125.2890	0.000	1	124.8098	0.944	13	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	S-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(SC[6a])(CCHH)(O)	C(CC[6a]CH)(COS)(H)2	O(CCS)	C(SC[6a])(CCHH)(O)	C(CC[6a]CH)(COS)(H)2	O(CCS)	124.4970	0.000	1	124.4970	0.000	1	124.8098	0.944	13	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:	S-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(SC[6a])(CCHH)(O)	C(CC[6a]HS)(COS)(H)2	O(CCS)	C(SC[6a])(CCHH)(O)	C(CC[6a]HS)(COS)(H)2	O(CCS)	124.0450	0.000	1	124.0450	0.000	1	124.8098	0.944	13	125.4204	3.182	120	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:	O-2:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(OC[6])(CCHN)(O)	C(CH3)(COO)(NC)(H)	O(CCO)	C(OC[6])(CCHN)(O)	C(CH3)(COO)(NC)(H)	O(CCO)	126.2540	0.000	1	126.2540	0.000	1	126.1980	0.006	2	124.4349	2.532	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:	O-2:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(OC[6a])(CCHN)(O)	C(CC[6a]HH)(COO)(NC)(H)	O(CCO)	C(OC[6a])(CCHN)(O)	C(CC[6a]HH)(COO)(NC)(H)	O(CCO)	126.1420	0.000	1	126.1420	0.000	1	126.1980	0.006	2	124.4349	2.532	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(OC[6])(CCHO)(O)	C(CCCH)(COO)(OH)(H)	O(CCO)	C(OC[6])(CCHO)(O)	C(CCCH)(COO)(OH)(H)	O(CCO)	124.5920	0.000	1	124.5920	0.000	1	124.2585	2.438	20	124.4349	2.532	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(OC[6])(CCHO)(O)	C(CC[6a]HN)(COO)(OC)(H)	O(CCO)	C(OC[6])(CCHO)(O)	C(CC[6a]HN)(COO)(OC)(H)	O(CCO)	125.4880	0.000	1	125.4880	0.000	1	124.2585	2.438	20	124.4349	2.532	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(OC[6])(CCHO)(O)	C(CC[6a]HN)(COO)(OH)(H)	O(CCO)	C(OC[6])(CCHO)(O)	C(CC[6a]HN)(COO)(OH)(H)	O(CCO)	123.2849	1.153	7	123.2849	1.329	7	124.2585	2.438	20	124.4349	2.532	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(OC[6])(CCHO)(O)	C(CH3)(COO)(OH)(H)	O(CCO)	C(OC[6])(CCHO)(O)	C(CH3)(COO)(OH)(H)	O(CCO)	123.0467	0.628	3	123.0467	0.394	3	124.2585	2.438	20	124.4349	2.532	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(OC[6a])(CCHO)(O)	C(CCHO)(COO)(OH)(H)	O(CCO)	C(OC[6a])(CCHO)(O)	C(CCHO)(COO)(OH)(H)	O(CCO)	125.2522	1.306	6	125.2522	1.706	6	124.2585	2.438	20	124.4349	2.532	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(OC[6a])(CCHO)(O)	C(CH3)(COO)(OC)(H)	O(CCO)	C(OC[6a])(CCHO)(O)	C(CH3)(COO)(OC)(H)	O(CCO)	125.7220	2.481	2	125.7220	6.153	2	124.2585	2.438	20	124.4349	2.532	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	N-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6])(CCHN)(O)	C(CH3)(CNO)(NHS)(H)	O(CCN)	C(NC[6])(CCHN)(O)	C(CH3)(CNO)(NHS)(H)	O(CCN)	119.8270	0.000	1	119.8270	0.000	1	119.8270	0.000	1	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(OC[6])(CCCH)(O)	C(CCHH)(COO)2(H)	O(CCO)	C(OC[6])(CCCH)(O)	C(CCHH)(COO)2(H)	O(CCO)	123.7365	0.576	2	123.7365	0.332	2	125.4680	5.549	6	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(OC[6])(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	O(CCO)	C(OC[6])(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	O(CCO)	123.0900	0.000	1	123.0900	0.000	1	125.4680	5.549	6	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(OC[6a])(CCCH)(O)	C(CCHH)(COO)2(H)	O(CCO)	C(OC[6a])(CCCH)(O)	C(CCHH)(COO)2(H)	O(CCO)	128.0500	1.404	2	128.0500	1.972	2	125.4680	5.549	6	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(OC[6a])(CCCH)(O)	C(CC[6a]HN)(CCH)(COO)(H)	O(CCO)	C(OC[6a])(CCCH)(O)	C(CC[6a]HN)(CCH)(COO)(H)	O(CCO)	126.1450	0.000	1	126.1450	0.000	1	125.4680	5.549	6	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(OC[5])(CCHN)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)	C(OC[5])(CCHN)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)	124.0340	0.000	1	124.0340	0.000	1	123.7879	2.515	13	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(OC[5])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	C(OC[5])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	123.4405	1.072	6	123.4405	1.150	6	123.7879	2.515	13	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(OC[6])(CCHN)(O)	C(CCCH)(COO)(NCC)(H)	O(CCO)	C(OC[6])(CCHN)(O)	C(CCCH)(COO)(NCC)(H)	O(CCO)	124.5140	0.000	2	124.5140	0.000	2	123.7879	2.515	13	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(OC[6a])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	C(OC[6a])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	124.8240	1.294	2	124.8240	1.674	2	123.7879	2.515	13	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(OGa[5])(CCHN)(O)	C(CH3)(COO)(NCC)(H)	O(CCO)	C(OGa[5])(CCHN)(O)	C(CH3)(COO)(NCC)(H)	O(CCO)	120.0000	0.000	1	120.0000	0.000	1	123.7879	2.515	13	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(ON[5])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	C(ON[5])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	125.8900	0.000	1	125.8900	0.000	1	123.7879	2.515	13	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	O-2:C-4:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(OC[6])(CCHN)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(CCO)	C(OC[6])(CCHN)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(CCO)	124.2085	1.100	2	124.2085	1.209	2	124.2085	1.209	2	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:	S-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(SC[6a])(CCHN)(O)	C(CC[6a]HS)(COS)(NCH)(H)	O(CCS)	C(SC[6a])(CCHN)(O)	C(CC[6a]HS)(COS)(NCH)(H)	O(CCS)	124.1340	0.000	1	124.1340	0.000	1	124.1340	0.000	1	124.1056	4.087	23	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:2:	3:	O-2:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(OC[6])(CCCO)(O)	C(CH3)(CHS)(COO)(OH)	O(CCO)	C(OC[6])(CCCO)(O)	C(CH3)(CHS)(COO)(OH)	O(CCO)	124.9630	0.000	1	124.9630	0.000	1	124.9630	0.000	1	122.9530	3.604	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:2:	3:	S-2:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(SC[6a])(CCCO)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	O(CCS)	C(SC[6a])(CCCO)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	O(CCS)	120.5480	0.000	1	120.5480	0.000	1	122.2830	2.713	3	122.9530	3.604	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:2:	3:	S-2:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(SC[6a])(CCCO)(O)	C(CH3)(CCO)(COS)(OH)	O(CCS)	C(SC[6a])(CCCO)(O)	C(CH3)(CCO)(COS)(OH)	O(CCS)	123.1505	0.954	2	123.1505	0.910	2	122.2830	2.713	3	122.9530	3.604	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	N-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CCHO)(CNO)(H)	O(CCN)	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CCHO)(CNO)(H)	O(CCN)	121.8865	2.180	2	121.8865	4.752	2	121.5447	2.727	3	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	N-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	O(CCN)	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	O(CCN)	120.8610	0.000	1	120.8610	0.000	1	121.5447	2.727	3	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:B-4:C-3:H-1:	C-3:	C(OC[6])(CBCH)(O)	C(CC[6a]HH)(BC[5]HH)(COO)(H)	O(CCO)	C(OC[6])(CBCH)(O)	C(CC[6a]HH)(BC[5]HH)(COO)(H)	O(CCO)	125.2485	0.066	2	125.2485	0.004	2	125.2485	0.004	2	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:Br-1:	C-3:	C(OC[6a])(CBrCC)(O)	C(CH3)2(COO)(Br)	O(CCO)	C(OC[6a])(CBrCC)(O)	C(CH3)2(COO)(Br)	O(CCO)	125.2080	1.103	2	125.2080	1.217	2	125.2080	1.217	2	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[3,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	C(OC[3,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	121.9660	0.000	1	121.9660	0.000	1	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[3,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	C(OC[3,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	125.9580	0.000	1	125.9580	0.000	1	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[3])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	C(OC[3])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	126.4645	0.115	2	126.4645	0.013	2	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[5,5,6,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	C(OC[5,5,6,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	125.2490	0.123	2	125.2490	0.015	2	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[5,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	C(OC[5,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	126.1145	0.865	2	126.1145	0.748	2	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[5])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	C(OC[5])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	124.5450	0.000	1	124.5450	0.000	1	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[5])(CCCH)(O)	C(CC[5,6,6]HH)(CH3)(COO)(H)	O(CCO)	C(OC[5])(CCCH)(O)	C(CC[5,6,6]HH)(CH3)(COO)(H)	O(CCO)	122.8180	0.000	1	122.8180	0.000	1	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[5])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	C(OC[5])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	125.2940	0.188	2	125.2940	0.035	2	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[6,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	C(OC[6,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	125.3560	0.000	1	125.3560	0.000	1	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[6,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	C(OC[6,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	125.4580	0.000	1	125.4580	0.000	1	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	C(OC[6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	125.4026	0.566	7	125.4026	0.320	7	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[6])(CCCH)(O)	C(CC[3x6]HH)(CH3)(COO)(H)	O(CCO)	C(OC[6])(CCCH)(O)	C(CC[3x6]HH)(CH3)(COO)(H)	O(CCO)	122.6530	0.000	1	122.6530	0.000	1	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	O(CCO)	126.0589	0.868	7	126.0589	0.753	7	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[6a])(CCCH)(O)	C(CC[5a]HH)(CCHH)(COO)(H)	O(CCO)	C(OC[6a])(CCCH)(O)	C(CC[5a]HH)(CCHH)(COO)(H)	O(CCO)	123.8483	0.388	4	123.8483	0.150	4	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(OC[6a])(CCCH)(O)	C(CHHS)2(COO)(H)	O(CCO)	C(OC[6a])(CCCH)(O)	C(CHHS)2(COO)(H)	O(CCO)	127.3600	0.000	1	127.3600	0.000	1	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(ON[5])(CCCH)(O)	C(CCHH)2(COO)(H)	O(CCO)	C(ON[5])(CCCH)(O)	C(CCHH)2(COO)(H)	O(CCO)	128.4600	0.000	1	128.4600	0.000	1	125.3269	1.876	35	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	O-2:C-4:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(OC[5])(CCHN)(O)	C(NPtCH)(CH3)(COO)(H)	O(CCO)	C(OC[5])(CCHN)(O)	C(NPtCH)(CH3)(COO)(H)	O(CCO)	123.2480	0.933	2	123.2480	0.871	2	123.2480	0.871	2	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	S-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(SC[6a])(CCCH)(O)	C(CC[6a]CH)(CH3)(COS)(H)	O(CCS)	C(SC[6a])(CCCH)(O)	C(CC[6a]CH)(CH3)(COS)(H)	O(CCS)	123.3255	0.078	2	123.3255	0.006	2	123.7037	0.432	3	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:	S-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(SC[6a])(CCCH)(O)	C(CH3)2(COS)(H)	O(CCS)	C(SC[6a])(CCCH)(O)	C(CH3)2(COS)(H)	O(CCS)	124.4600	0.000	1	124.4600	0.000	1	123.7037	0.432	3	124.8850	2.664	47	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:2:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(OC[5])(CCCO)(O)	C(CCHH)2(COO)(OH)	O(CCO)	C(OC[5])(CCCO)(O)	C(CCHH)2(COO)(OH)	O(CCO)	125.0315	0.050	2	125.0315	0.003	2	123.9538	1.766	5	123.6975	1.807	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:2:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(OC[6])(CCCO)(O)	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	O(CCO)	C(OC[6])(CCCO)(O)	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	O(CCO)	122.5165	0.296	2	122.5165	0.088	2	123.9538	1.766	5	123.6975	1.807	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:2:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(OC[6])(CCCO)(O)	C(CClCH)(CH3)(COO)(OH)	O(CCO)	C(OC[6])(CCCO)(O)	C(CClCH)(CH3)(COO)(OH)	O(CCO)	124.6730	0.000	1	124.6730	0.000	1	123.9538	1.766	5	123.6975	1.807	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:2:	3:	S-2:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(SC[6a])(CCCO)(O)	C(CC[6a]HO)(CH3)(COS)(OH)	O(CCS)	C(SC[6a])(CCCO)(O)	C(CC[6a]HO)(CH3)(COS)(OH)	O(CCS)	122.4160	0.000	1	122.4160	0.000	1	122.4160	0.000	1	123.6975	1.807	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	3:	N-2:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(NC[6a])(CCCN)(O)	C(CH3)2(CNO)(NHS)	O(CCN)	C(NC[6a])(CCCN)(O)	C(CH3)2(CNO)(NHS)	O(CCN)	122.7940	0.000	1	122.7940	0.000	1	122.7940	0.000	1	124.3448	3.640	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(OC[6,6])(CC3)(O)	C(CCHH)2(COO)2	O(CCO)	C(OC[6,6])(CC3)(O)	C(CCHH)2(COO)2	O(CCO)	124.1270	2.466	2	124.1270	6.083	2	124.8138	2.598	5	124.3448	3.640	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(OC[6])(CC3)(O)	C(CCHH)(CHHS)(CCH)(COO)	O(CCO)	C(OC[6])(CC3)(O)	C(CCHH)(CHHS)(CCH)(COO)	O(CCO)	124.3110	0.000	1	124.3110	0.000	1	124.8138	2.598	5	124.3448	3.640	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(OC[6])(CC3)(O)	C(CC[6a]HH)(CCHH)(COO)2	O(CCO)	C(OC[6])(CC3)(O)	C(CC[6a]HH)(CCHH)(COO)2	O(CCO)	125.7520	1.162	2	125.7520	1.351	2	124.8138	2.598	5	124.3448	3.640	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	3:	O-2:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(ON[5])(CCCN)(O)	C(CH3)2(COO)(NHS)	O(CCO)	C(ON[5])(CCCN)(O)	C(CH3)2(COO)(NHS)	O(CCO)	126.4500	0.000	1	126.4500	0.000	1	126.4500	0.000	1	124.3448	3.640	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	3:	S-2:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(SC[6a])(CC3)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	O(CCS)	C(SC[6a])(CC3)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	O(CCS)	124.7100	0.000	1	124.7100	0.000	1	122.8950	6.588	2	124.3448	3.640	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	3:	S-2:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(SC[6a])(CC3)(O)	C(CH3)2(CNO)(COS)	O(CCS)	C(SC[6a])(CC3)(O)	C(CH3)2(CNO)(COS)	O(CCS)	121.0800	0.000	1	121.0800	0.000	1	122.8950	6.588	2	124.3448	3.640	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:	N-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[5])(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[5])(CC3)(O)	C(CH3)3(CNO)	O(CCN)	121.5095	0.467	2	121.5095	0.218	2	121.3580	1.748	7	125.1301	2.930	62	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:	N-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6])(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[6])(CC3)(O)	C(CH3)3(CNO)	O(CCN)	122.2350	0.000	1	122.2350	0.000	1	121.3580	1.748	7	125.1301	2.930	62	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:	N-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6])(CC3)(O)	C(CHHO)(CH3)2(CNO)	O(CCN)	C(NC[6])(CC3)(O)	C(CHHO)(CH3)2(CNO)	O(CCN)	118.5390	0.000	1	118.5390	0.000	1	121.3580	1.748	7	125.1301	2.930	62	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:	N-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a])(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[6a])(CC3)(O)	C(CH3)3(CNO)	O(CCN)	121.9043	0.554	3	121.9043	0.307	3	121.3580	1.748	7	125.1301	2.930	62	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(CCO)	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(CCO)	125.8139	0.604	9	125.8139	0.365	9	125.7295	0.827	52	125.1301	2.930	62	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(OC[6])(CC3)(O)	C(CCHH)(CH3)2(COO)	O(CCO)	C(OC[6])(CC3)(O)	C(CCHH)(CH3)2(COO)	O(CCO)	124.6818	1.256	5	124.6818	1.578	5	125.7295	0.827	52	125.1301	2.930	62	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(CCO)	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(CCO)	125.6574	0.826	30	125.6574	0.682	30	125.7295	0.827	52	125.1301	2.930	62	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(OC[6a])(CC3)(O)	C(CH3)3(COO)	O(CCO)	C(OC[6a])(CC3)(O)	C(CH3)3(COO)	O(CCO)	126.5598	0.524	8	126.5598	0.275	8	125.7295	0.827	52	125.1301	2.930	62	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:	S-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(SC[5])(CC3)(O)	C(CH3)3(COS)	O(CCS)	C(SC[5])(CC3)(O)	C(CH3)3(COS)	O(CCS)	123.8850	0.000	1	123.8850	0.000	1	123.5413	0.111	3	125.1301	2.930	62	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:	S-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(SC[6a])(CC3)(O)	C(CH3)3(COS)	O(CCS)	C(SC[6a])(CC3)(O)	C(CH3)3(COS)	O(CCS)	123.3695	0.210	2	123.3695	0.044	2	123.5413	0.111	3	125.1301	2.930	62	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NC[5a]H)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(NC[5a]H)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	122.6972	3.466	5	122.6972	12.014	5	120.0361	3.603	78	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NC[6]2)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(NC[6]2)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	118.3395	0.086	2	118.3395	0.007	2	120.0361	3.603	78	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(NC[6]H)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	119.1765	3.832	2	119.1765	14.683	2	120.0361	3.603	78	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NC[6a]2)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(NC[6a]2)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	120.6562	1.157	4	120.6562	1.339	4	120.0361	3.603	78	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CHHO)(O)	C(OC[5a])(CNO)(H)2	O(CCN)	C(NC[6a]C)(CHHO)(O)	C(OC[5a])(CNO)(H)2	O(CCN)	121.6197	0.274	4	121.6197	0.075	4	120.0361	3.603	78	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(NC[6a]C)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	121.3562	0.622	5	121.3562	0.387	5	120.0361	3.603	78	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHO)(O)	C(OC[5a])(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHO)(O)	C(OC[5a])(CNO)(H)2	O(CCN)	117.9410	0.000	1	117.9410	0.000	1	120.0361	3.603	78	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	119.5859	1.568	53	119.5859	2.459	53	120.0361	3.603	78	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NN[5]H)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(NN[5]H)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	121.5360	0.000	1	121.5360	0.000	1	120.0361	3.603	78	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(NN[6]H)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(NN[6]H)(CHHO)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	120.8850	0.000	1	120.8850	0.000	1	120.0361	3.603	78	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CHHS)(O)	C(SC[5])(CNO)(H)2	O(CCN)	C(NC[6]H)(CHHS)(O)	C(SC[5])(CNO)(H)2	O(CCN)	122.8840	0.000	1	122.8840	0.000	1	121.1132	1.853	39	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CHHS)(O)	C(SC[5a])(CNO)(H)2	O(CCN)	C(NC[6]H)(CHHS)(O)	C(SC[5a])(CNO)(H)2	O(CCN)	120.8140	0.000	1	120.8140	0.000	1	121.1132	1.853	39	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CHHS)(O)	C(SC[6a])(CNO)(H)2	O(CCN)	C(NC[6]H)(CHHS)(O)	C(SC[6a])(CNO)(H)2	O(CCN)	121.5060	0.000	1	121.5060	0.000	1	121.1132	1.853	39	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CHHS)(O)	C(SC[5a])(CNO)(H)2	O(CCN)	C(NC[6a]C)(CHHS)(O)	C(SC[5a])(CNO)(H)2	O(CCN)	120.5690	0.000	1	120.5690	0.000	1	121.1132	1.853	39	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHS)(O)	C(SC[5a])(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHS)(O)	C(SC[5a])(CNO)(H)2	O(CCN)	120.7153	1.814	14	120.7153	3.291	14	121.1132	1.853	39	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:3:1:1:	3:	N-3:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHS)(O)	C(SC[6a])(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHS)(O)	C(SC[6a])(CNO)(H)2	O(CCN)	121.3155	1.022	21	121.3155	1.044	21	121.1132	1.853	39	120.3951	3.259	117	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:4:3:1:	3:	N-3:C-4:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(NC[6a]C)(CCHO)(O)	C(ON[5])(CCHH)(CNO)(H)	O(CCN)	C(NC[6a]C)(CCHO)(O)	C(ON[5])(CCHH)(CNO)(H)	O(CCN)	119.2030	0.000	1	119.2030	0.000	1	118.9160	0.165	2	120.0773	4.128	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:4:3:1:	3:	N-3:C-4:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(OC[6a])(CH3)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(OC[6a])(CH3)(CNO)(H)	O(CCN)	118.6290	0.000	1	118.6290	0.000	1	118.9160	0.165	2	120.0773	4.128	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:4:3:1:	3:	N-3:C-4:O-1:	S-2:C-4:C-3:H-1:	C-3:	C(NC[5]H)(CCHS)(O)	C(SC[5])(CH3)(CNO)(H)	O(CCN)	C(NC[5]H)(CCHS)(O)	C(SC[5])(CH3)(CNO)(H)	O(CCN)	122.4000	0.000	1	122.4000	0.000	1	122.4000	0.000	1	120.0773	4.128	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	2:4:4:3:	3:	N-3:C-4:O-1:	O-2:C-4:C-4:C-3:	C-3:	C(NC[5a]H)(CCCO)(O)	C(OC[6a])(CH3)2(CNO)	O(CCN)	C(NC[5a]H)(CCCO)(O)	C(OC[6a])(CH3)2(CNO)	O(CCN)	121.4231	0.711	9	121.4231	0.506	9	121.4231	0.506	9	121.4231	0.506	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CC[5]H)(CCl3)(O)	C(CCO)(Cl)3	O(CCC)	C(CC[5]H)(CCl3)(O)	C(CCO)(Cl)3	O(CCC)	117.8750	0.000	1	117.8750	0.000	1	117.8750	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CClP)(CF3)(O)	C(CCO)(F)3	O(CCC)	C(CClP)(CF3)(O)	C(CCO)(F)3	O(CCC)	116.5530	0.000	1	116.5530	0.000	1	116.5530	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CBrC)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CBrC)(CH3)(O)	C(CCO)(H)3	O(CCC)	119.1565	1.183	4	119.1565	1.400	4	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	119.5739	1.857	12	119.5739	3.448	12	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.1478	0.748	6	121.1478	0.559	6	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]S)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5]S)(CH3)(O)	C(CCO)(H)3	O(CCC)	118.4740	0.000	1	118.4740	0.000	1	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5a]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5a]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	120.2645	0.156	2	120.2645	0.024	2	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5a]C[5])(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5a]C[5])(CH3)(O)	C(CCO)(H)3	O(CCC)	121.9960	0.000	1	121.9960	0.000	1	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	118.4189	2.269	21	118.4189	5.150	21	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6]H)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6]H)(CH3)(O)	C(CCO)(H)3	O(CCC)	119.5042	1.235	4	119.5042	1.525	4	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	117.3311	2.274	17	117.3311	5.172	17	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]C[5])(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]C[5])(CH3)(O)	C(CCO)(H)3	O(CCC)	122.6890	1.320	3	122.6890	1.742	3	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]O)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]O)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.9470	0.000	1	122.9470	0.000	1	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CClN)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CClN)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.3515	0.587	6	122.3515	0.345	6	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CN[5a]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CN[5a]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	117.4990	0.735	2	117.4990	0.541	2	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CN[6]N)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CN[6]N)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.0290	0.000	1	121.0290	0.000	1	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CS[5]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CS[5]C)(CH3)(O)	C(CCO)(H)3	O(CCC)	119.2440	0.000	1	119.2440	0.000	1	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CSi[6]P)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CSi[6]P)(CH3)(O)	C(CCO)(H)3	O(CCC)	117.5100	0.003	2	117.5100	0.000	2	119.2173	5.706	84	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5,6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6])(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	121.0660	0.000	1	121.0660	0.000	1	121.0660	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(C[5]C[5]2)(CCl3)(O)	C(CC[5]O)(Cl)3	O(CC[5]C)	C(C[5]C[5]2)(CCl3)(O)	C(CC[5]O)(Cl)3	O(CC[5]C)	114.7580	0.000	1	114.7580	0.000	1	114.7580	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(C[5]C[5]2)(CF3)(O)	C(CC[5]O)(F)3	O(CC[5]C)	C(C[5]C[5]2)(CF3)(O)	C(CC[5]O)(F)3	O(CC[5]C)	115.8253	1.891	6	115.8253	3.574	6	116.0793	3.430	7	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(C[5]N[5,6a]C[5])(CF3)(O)	C(CC[5]O)(F)3	O(CC[5]C)	C(C[5]N[5,6a]C[5])(CF3)(O)	C(CC[5]O)(F)3	O(CC[5]C)	117.6030	0.000	1	117.6030	0.000	1	116.0793	3.430	7	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[4,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[4,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	118.7590	0.000	1	118.7590	0.000	1	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,5,6]C[5,6])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,5,6]C[5,6])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	120.4150	0.000	1	120.4150	0.000	1	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	120.5403	0.747	3	120.5403	0.558	3	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,5,6]N[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,5,6]N[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	120.6870	0.000	1	120.6870	0.000	1	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,5]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	120.2608	0.820	6	120.2608	0.672	6	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	120.2423	0.849	18	120.2423	0.722	18	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6a]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6a]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	130.5805	13.516	2	130.5805	182.692	2	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	119.9192	1.425	22	119.9192	2.031	22	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]N[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]N[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.7613	0.437	4	121.7613	0.191	4	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]S[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]S[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	120.8170	0.825	6	120.8170	0.681	6	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]N[5,6]N[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]N[5,6]N[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	123.8355	0.073	2	123.8355	0.005	2	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]N[5]2)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]N[5]2)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.9094	0.499	5	121.9094	0.249	5	120.7881	7.080	71	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	O(CC[5a]C)	121.3940	0.000	1	121.3940	0.000	1	123.0970	1.555	4	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	O(CC[5a]C)	123.6647	0.632	3	123.6647	0.399	3	123.0970	1.555	4	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	O(CC[5a]C)	117.1550	0.065	2	117.1550	0.004	2	117.6082	0.282	6	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(C[5a]C[5a]N[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C(CC[5a]O)(Cl)3	O(CC[5a]C)	117.8347	0.513	4	117.8347	0.263	4	117.6082	0.282	6	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	C(CC[5a]O)(Cl)2(H)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	C(CC[5a]O)(Cl)2(H)	O(CC[5a]C)	119.0840	0.000	1	119.0840	0.000	1	119.5885	0.509	2	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CCl2H)(O)	C(CC[5a]O)(Cl)2(H)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCl2H)(O)	C(CC[5a]O)(Cl)2(H)	O(CC[5a]C)	120.0930	0.000	1	120.0930	0.000	1	119.5885	0.509	2	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(C[5a]C[5a]N[5a])(CF3)(O)	C(CC[5a]O)(F)3	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CF3)(O)	C(CC[5a]O)(F)3	O(CC[5a]C)	116.6030	0.000	1	116.6030	0.000	1	117.4585	0.559	4	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C(CC[5a]O)(F)3	O(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C(CC[5a]O)(F)3	O(CC[5a]C)	117.7437	0.591	3	117.7437	0.350	3	117.4585	0.559	4	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]C[5a,5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]C[5a,5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	123.0670	0.235	2	123.0670	0.055	2	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	120.1583	1.391	3	120.1583	1.934	3	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	119.0424	0.944	19	119.0424	0.891	19	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]C[5a,6a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	121.9870	0.000	1	121.9870	0.000	1	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	119.7079	1.312	100	119.7079	1.722	100	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	121.2457	0.965	32	121.2457	0.932	32	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	121.8903	0.799	14	121.8903	0.638	14	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	120.8191	0.931	19	120.8191	0.867	19	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	120.0510	0.000	1	120.0510	0.000	1	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]N[5a]2)(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	122.9187	0.064	3	122.9187	0.004	3	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]N[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CH3)(O)	C(CC[5a]O)(H)3	O(CC[5a]C)	124.0690	0.477	3	124.0690	0.227	3	120.3254	2.343	197	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6,6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	121.0828	0.632	5	121.0828	0.399	5	121.0828	0.399	5	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(C[6]C[6]2)(CF3)(O)	C(CC[6]O)(F)3	O(CC[6]C)	C(C[6]C[6]2)(CF3)(O)	C(CC[6]O)(F)3	O(CC[6]C)	114.5115	0.112	2	114.5115	0.013	2	114.5115	0.013	2	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[5,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	119.1227	0.868	8	119.1227	0.754	8	119.8976	4.034	142	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[5a,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[5a,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	119.7050	0.000	1	119.7050	0.000	1	119.8976	4.034	142	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6,6]C[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	119.3872	2.520	6	119.3872	6.348	6	119.8976	4.034	142	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6]N[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6,6]N[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	120.0860	0.000	1	120.0860	0.000	1	119.8976	4.034	142	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6a]C[5,6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6,6a]C[5,6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	118.0360	0.000	1	118.0360	0.000	1	119.8976	4.034	142	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	119.7953	1.907	115	119.7953	3.637	115	119.8976	4.034	142	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]N[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6]N[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	122.3917	2.184	7	122.3917	4.771	7	119.8976	4.034	142	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]S[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6]S[6])(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	117.7100	0.000	1	117.7100	0.000	1	119.8976	4.034	142	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]N[6]2)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]N[6]2)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	123.7060	0.253	2	123.7060	0.064	2	119.8976	4.034	142	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:Br-1:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBr2H)(O)	C(CC[6a]O)(Br)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBr2H)(O)	C(CC[6a]O)(Br)2(H)	O(CC[6a]C)	120.6813	0.196	4	120.6813	0.038	4	120.6813	0.038	4	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(C[6a]C[6a,6a]2)(CBrHH)(O)	C(CC[6a]O)(Br)(H)2	O(CC[6a]C)	C(C[6a]C[6a,6a]2)(CBrHH)(O)	C(CC[6a]O)(Br)(H)2	O(CC[6a]C)	124.1060	0.000	1	124.1060	0.000	1	121.5307	2.321	16	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(CBrHH)(O)	C(CC[6a]O)(Br)(H)2	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CBrHH)(O)	C(CC[6a]O)(Br)(H)2	O(CC[6a]C)	117.0780	0.000	1	117.0780	0.000	1	121.5307	2.321	16	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrHH)(O)	C(CC[6a]O)(Br)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrHH)(O)	C(CC[6a]O)(Br)(H)2	O(CC[6a]C)	121.6649	0.790	14	121.6649	0.624	14	121.5307	2.321	16	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCl2H)(O)	C(CC[6a]O)(Cl)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCl2H)(O)	C(CC[6a]O)(Cl)2(H)	O(CC[6a]C)	119.1640	0.000	1	119.1640	0.000	1	119.1640	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(C[6a]C[5,6a]C[6a])(CClHH)(O)	C(CC[6a]O)(Cl)(H)2	O(CC[6a]C)	C(C[6a]C[5,6a]C[6a])(CClHH)(O)	C(CC[6a]O)(Cl)(H)2	O(CC[6a]C)	121.9085	0.030	2	121.9085	0.001	2	121.5030	1.710	14	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CClHH)(O)	C(CC[6a]O)(Cl)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CClHH)(O)	C(CC[6a]O)(Cl)(H)2	O(CC[6a]C)	121.4354	1.409	12	121.4354	1.986	12	121.5030	1.710	14	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(C[6a]C[5a,6a]C[6a])(CF3)(O)	C(CC[6a]O)(F)3	O(CC[6a]C)	C(C[6a]C[5a,6a]C[6a])(CF3)(O)	C(CC[6a]O)(F)3	O(CC[6a]C)	116.2665	0.118	4	116.2665	0.014	4	116.4685	0.930	20	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(CF3)(O)	C(CC[6a]O)(F)3	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CF3)(O)	C(CC[6a]O)(F)3	O(CC[6a]C)	115.2065	2.135	2	115.2065	4.557	2	116.4685	0.930	20	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(C[6a]C[6a]2)(CF3)(O)	C(CC[6a]O)(F)3	O(CC[6a]C)	C(C[6a]C[6a]2)(CF3)(O)	C(CC[6a]O)(F)3	O(CC[6a]C)	116.7065	0.829	14	116.7065	0.687	14	116.4685	0.930	20	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]B[6a,6a]C[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]B[6a,6a]C[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	120.0043	0.909	3	120.0043	0.826	3	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[5,6a]C[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[5,6a]C[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	119.7508	1.925	9	119.7508	3.706	9	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[5a,6a]C[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[5a,6a]C[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	121.1099	1.455	7	121.1099	2.116	7	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[5a,6a]N[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[5a,6a]N[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	121.5040	0.000	1	121.5040	0.000	1	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6,6a]C[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[6,6a]C[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	119.9760	2.608	10	119.9760	6.804	10	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6,6a]N[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[6,6a]N[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	125.0420	0.000	1	125.0420	0.000	1	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6a,6a]2)(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[6a,6a]2)(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	121.6954	0.879	7	121.6954	0.772	7	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6a,6a]C[5,6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[6a,6a]C[5,6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	124.2100	0.000	1	124.2100	0.000	1	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	120.2682	1.771	25	120.2682	3.137	25	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[6a]2)(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	120.0928	1.454	490	120.0928	2.114	490	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	122.1246	0.603	19	122.1246	0.364	19	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6a]S[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	C(C[6a]C[6a]S[6a])(CH3)(O)	C(CC[6a]O)(H)3	O(CC[6a]C)	119.6250	0.000	1	119.6250	0.000	1	120.2092	2.385	574	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Br-1:Br-1:Br-1:	C-3:	C(NC[6a]H)(CBr3)(O)	C(CNO)(Br)3	O(CCN)	C(NC[6a]H)(CBr3)(O)	C(CNO)(Br)3	O(CCN)	118.3035	1.383	11	118.3035	1.912	11	118.3035	1.912	11	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Br-1:Br-1:H-1:	C-3:	C(NC[6a]H)(CBr2H)(O)	C(CNO)(Br)2(H)	O(CCN)	C(NC[6a]H)(CBr2H)(O)	C(CNO)(Br)2(H)	O(CCN)	122.1620	0.000	1	122.1620	0.000	1	122.1620	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(NC[6a]2)(CBrHH)(O)	C(CNO)(Br)(H)2	O(CCN)	C(NC[6a]2)(CBrHH)(O)	C(CNO)(Br)(H)2	O(CCN)	120.1350	0.000	1	120.1350	0.000	1	122.1320	5.883	3	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(NC[6a]H)(CBrHH)(O)	C(CNO)(Br)(H)2	O(CCN)	C(NC[6a]H)(CBrHH)(O)	C(CNO)(Br)(H)2	O(CCN)	123.1305	2.405	2	123.1305	5.783	2	122.1320	5.883	3	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(NC[5]H)(CCl3)(O)	C(CNO)(Cl)3	O(CCN)	C(NC[5]H)(CCl3)(O)	C(CNO)(Cl)3	O(CCN)	117.2530	0.583	2	117.2530	0.339	2	118.6828	1.197	16	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(NC[6]H)(CCl3)(O)	C(CNO)(Cl)3	O(CCN)	C(NC[6]H)(CCl3)(O)	C(CNO)(Cl)3	O(CCN)	118.7390	0.918	10	118.7390	0.842	10	118.6828	1.197	16	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(NC[6a]H)(CCl3)(O)	C(CNO)(Cl)3	O(CCN)	C(NC[6a]H)(CCl3)(O)	C(CNO)(Cl)3	O(CCN)	119.2572	1.237	4	119.2572	1.530	4	118.6828	1.197	16	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(NC[6a]C)(CCl2H)(O)	C(CNO)(Cl)2(H)	O(CCN)	C(NC[6a]C)(CCl2H)(O)	C(CNO)(Cl)2(H)	O(CCN)	120.2507	0.523	3	120.2507	0.273	3	120.7610	0.349	10	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(NC[6a]H)(CCl2H)(O)	C(CNO)(Cl)2(H)	O(CCN)	C(NC[6a]H)(CCl2H)(O)	C(CNO)(Cl)2(H)	O(CCN)	120.9797	0.497	7	120.9797	0.247	7	120.7610	0.349	10	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(NC[3x6]H)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(NC[3x6]H)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	122.8130	0.000	1	122.8130	0.000	1	121.6272	4.539	58	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(NC[5a]C)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(NC[5a]C)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	121.8990	1.813	2	121.8990	3.287	2	121.6272	4.539	58	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(NC[5a]H)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(NC[5a]H)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	122.6163	2.019	8	122.6163	4.075	8	121.6272	4.539	58	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(NC[6]2)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(NC[6]2)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	117.9000	0.000	1	117.9000	0.000	1	121.6272	4.539	58	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(NC[6]C)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(NC[6]C)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	122.0210	0.000	1	122.0210	0.000	1	121.6272	4.539	58	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(NC[6]H)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(NC[6]H)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	122.0785	1.173	2	122.0785	1.376	2	121.6272	4.539	58	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(NC[6a]2)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(NC[6a]2)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	122.5140	0.000	1	122.5140	0.000	1	121.6272	4.539	58	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(NC[6a]C)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(NC[6a]C)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	122.2167	0.744	7	122.2167	0.553	7	121.6272	4.539	58	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(NC[6a]H)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(NC[6a]H)(CClHH)(O)	C(CNO)(Cl)(H)2	O(CCN)	121.2779	2.369	35	121.2779	5.614	35	121.6272	4.539	58	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[5]H)(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[5]H)(CF3)(O)	C(CNO)(F)3	O(CCN)	117.6817	0.471	3	117.6817	0.222	3	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[6]C)(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[6]C)(CF3)(O)	C(CNO)(F)3	O(CCN)	116.4120	0.202	3	116.4120	0.041	3	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[6]H)(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[6]H)(CF3)(O)	C(CNO)(F)3	O(CCN)	120.0545	1.702	6	120.0545	2.896	6	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[6]N[5])(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[6]N[5])(CF3)(O)	C(CNO)(F)3	O(CCN)	116.0380	0.000	1	116.0380	0.000	1	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[6a]C)(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[6a]C)(CF3)(O)	C(CNO)(F)3	O(CCN)	116.9018	0.872	5	116.9018	0.761	5	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[6a]H)(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[6a]H)(CF3)(O)	C(CNO)(F)3	O(CCN)	118.4084	0.975	30	118.4084	0.950	30	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[6a]N)(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[6a]N)(CF3)(O)	C(CNO)(F)3	O(CCN)	118.5120	0.000	1	118.5120	0.000	1	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[6a]Ni)(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[6a]Ni)(CF3)(O)	C(CNO)(F)3	O(CCN)	113.4530	0.478	2	113.4530	0.228	2	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NC[6a]Pd)(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NC[6a]Pd)(CF3)(O)	C(CNO)(F)3	O(CCN)	115.6480	0.000	1	115.6480	0.000	1	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NN[5]C)(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NN[5]C)(CF3)(O)	C(CNO)(F)3	O(CCN)	117.4350	0.000	1	117.4350	0.000	1	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(NP[6]H)(CF3)(O)	C(CNO)(F)3	O(CCN)	C(NP[6]H)(CF3)(O)	C(CNO)(F)3	O(CCN)	117.5730	0.000	2	117.5730	0.000	2	117.9828	2.625	55	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:F-1:H-1:	C-3:	C(NC[6a]H)(CFFH)(O)	C(CNO)(F)2(H)	O(CCN)	C(NC[6a]H)(CFFH)(O)	C(CNO)(F)2(H)	O(CCN)	120.4573	1.064	3	120.4573	1.132	3	120.4573	1.132	3	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:F-1:H-1:H-1:	C-3:	C(NC[6a]H)(CFHH)(O)	C(CNO)(F)(H)2	O(CCN)	C(NC[6a]H)(CFHH)(O)	C(CNO)(F)(H)2	O(CCN)	118.8445	0.086	2	118.8445	0.007	2	118.8445	0.007	2	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NB[5x3,5x5,20x6]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NB[5x3,5x5,20x6]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.6596	0.944	8	121.6596	0.892	8	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[3]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[3]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.6790	0.537	6	121.6790	0.289	6	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[3x6]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[3x6]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	120.8190	0.756	8	120.8190	0.571	8	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[4,5]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[4,5]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.7030	0.000	1	121.7030	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[4]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[4]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.7176	0.950	17	121.7176	0.902	17	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5,6]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5,6]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.7186	0.711	12	121.7186	0.506	12	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5]2)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5]2)(CH3)(O)	C(CNO)(H)3	O(CCN)	120.8930	0.517	3	120.8930	0.267	3	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	122.8333	1.236	51	122.8333	1.527	51	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5]O)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5]O)(CH3)(O)	C(CNO)(H)3	O(CCN)	123.7560	0.448	2	123.7560	0.201	2	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5a]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5a]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	122.6395	1.290	4	122.6395	1.665	4	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5a]C[6a])(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5a]C[6a])(CH3)(O)	C(CNO)(H)3	O(CCN)	123.0270	0.338	3	123.0270	0.114	3	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5a]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5a]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	123.6984	0.751	70	123.6984	0.565	70	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5a]Pt)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5a]Pt)(CH3)(O)	C(CNO)(H)3	O(CCN)	119.6130	0.000	1	119.6130	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5a]S)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[5a]S)(CH3)(O)	C(CNO)(H)3	O(CCN)	124.0150	0.000	1	124.0150	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6,6]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6,6]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.1020	0.708	5	121.1020	0.502	5	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6]2)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6]2)(CH3)(O)	C(CNO)(H)3	O(CCN)	119.6870	0.000	1	119.6870	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	120.7957	0.437	7	120.7957	0.191	7	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.9338	0.869	99	121.9338	0.756	99	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6]N)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6]N)(CH3)(O)	C(CNO)(H)3	O(CCN)	122.7900	0.000	1	122.7900	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]2)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]2)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.6774	0.448	17	121.6774	0.200	17	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.7252	0.680	60	121.7252	0.462	60	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]C[5])(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]C[5])(CH3)(O)	C(CNO)(H)3	O(CCN)	123.8740	0.000	1	123.8740	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]C[6])(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]C[6])(CH3)(O)	C(CNO)(H)3	O(CCN)	121.9757	0.817	10	121.9757	0.668	10	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]Cl)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]Cl)(CH3)(O)	C(CNO)(H)3	O(CCN)	122.7780	0.000	1	122.7780	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.8559	0.790	545	121.8559	0.625	545	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]Ir)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]Ir)(CH3)(O)	C(CNO)(H)3	O(CCN)	116.7730	0.000	1	116.7730	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]N[5])(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]N[5])(CH3)(O)	C(CNO)(H)3	O(CCN)	123.2770	0.000	1	123.2770	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]O)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]O)(CH3)(O)	C(CNO)(H)3	O(CCN)	123.3270	1.041	4	123.3270	1.084	4	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]Rh)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]Rh)(CH3)(O)	C(CNO)(H)3	O(CCN)	118.8500	0.000	1	118.8500	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]S)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6a]S)(CH3)(O)	C(CNO)(H)3	O(CCN)	123.6577	0.874	3	123.6577	0.763	3	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NIrC)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NIrC)(CH3)(O)	C(CNO)(H)3	O(CCN)	120.6300	0.000	1	120.6300	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NIrH)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NIrH)(CH3)(O)	C(CNO)(H)3	O(CCN)	118.3210	0.000	1	118.3210	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NIrN)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NIrN)(CH3)(O)	C(CNO)(H)3	O(CCN)	120.1460	0.000	1	120.1460	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NN[5]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NN[5]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	122.7570	0.307	4	122.7570	0.094	4	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NN[5a]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NN[5a]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	124.4820	0.007	2	124.4820	0.000	2	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NN[5a]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NN[5a]H)(CH3)(O)	C(CNO)(H)3	O(CCN)	123.2065	0.282	2	123.2065	0.080	2	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NN[6]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NN[6]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	122.5377	0.548	3	122.5377	0.300	3	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NN[6a]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NN[6a]C)(CH3)(O)	C(CNO)(H)3	O(CCN)	122.8110	0.730	2	122.8110	0.533	2	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NNiH)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NNiH)(CH3)(O)	C(CNO)(H)3	O(CCN)	118.7630	0.000	1	118.7630	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NPtH)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NPtH)(CH3)(O)	C(CNO)(H)3	O(CCN)	118.3813	2.181	7	118.3813	4.759	7	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NRhO)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NRhO)(CH3)(O)	C(CNO)(H)3	O(CCN)	121.7360	0.120	2	121.7360	0.014	2	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NRuH)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NRuH)(CH3)(O)	C(CNO)(H)3	O(CCN)	118.3850	0.000	1	118.3850	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NSiH)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NSiH)(CH3)(O)	C(CNO)(H)3	O(CCN)	120.8560	0.000	1	120.8560	0.000	1	122.0012	1.205	972	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:I-1:	C-3:	C(NC[5]H)(CHHI)(O)	C(CNO)(H)2(I)	O(CCN)	C(NC[5]H)(CHHI)(O)	C(CNO)(H)2(I)	O(CCN)	121.9490	0.000	1	121.9490	0.000	1	120.9379	4.430	8	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:I-1:	C-3:	C(NC[6]2)(CHHI)(O)	C(CNO)(H)2(I)	O(CCN)	C(NC[6]2)(CHHI)(O)	C(CNO)(H)2(I)	O(CCN)	117.9880	0.000	1	117.9880	0.000	1	120.9379	4.430	8	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:I-1:	C-3:	C(NC[6]H)(CHHI)(O)	C(CNO)(H)2(I)	O(CCN)	C(NC[6]H)(CHHI)(O)	C(CNO)(H)2(I)	O(CCN)	120.5140	0.000	1	120.5140	0.000	1	120.9379	4.430	8	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:I-1:	C-3:	C(NC[6a]C)(CHHI)(O)	C(CNO)(H)2(I)	O(CCN)	C(NC[6a]C)(CHHI)(O)	C(CNO)(H)2(I)	O(CCN)	121.4400	2.580	4	121.4400	6.657	4	120.9379	4.430	8	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N-3:C-4:O-1:	C-3:H-1:H-1:I-1:	C-3:	C(NC[6a]H)(CHHI)(O)	C(CNO)(H)2(I)	O(CCN)	C(NC[6a]H)(CHHI)(O)	C(CNO)(H)2(I)	O(CCN)	121.2920	0.000	1	121.2920	0.000	1	120.9379	4.430	8	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5,5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	C(CN[5,5]O)(H)3	O(CN[5,5]C)	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	C(CN[5,5]O)(H)3	O(CN[5,5]C)	122.2810	0.061	2	122.2810	0.004	2	121.9390	0.353	3	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5,5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5,5]C[5,5,6]2)(CH3)(O)	C(CN[5,5]O)(H)3	O(CN[5,5]C)	C(N[5,5]C[5,5,6]2)(CH3)(O)	C(CN[5,5]O)(H)3	O(CN[5,5]C)	121.2550	0.000	1	121.2550	0.000	1	121.9390	0.353	3	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(N[5]C[5]2)(CCl3)(O)	C(CN[5]O)(Cl)3	O(CN[5]C)	C(N[5]C[5]2)(CCl3)(O)	C(CN[5]O)(Cl)3	O(CN[5]C)	117.6440	0.187	2	117.6440	0.035	2	117.6440	0.035	2	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(N[5]C[5]2)(CCl2H)(O)	C(CN[5]O)(Cl)2(H)	O(CN[5]C)	C(N[5]C[5]2)(CCl2H)(O)	C(CN[5]O)(Cl)2(H)	O(CN[5]C)	121.1095	0.651	2	121.1095	0.424	2	121.1095	0.424	2	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(N[5]C[5]2)(CClHH)(O)	C(CN[5]O)(Cl)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CClHH)(O)	C(CN[5]O)(Cl)(H)2	O(CN[5]C)	122.3410	0.000	1	122.3410	0.000	1	122.3410	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[5]C[4,5]C[5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	C(N[5]C[4,5]C[5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	118.4170	0.000	1	118.4170	0.000	1	116.9905	3.697	13	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[5]C[5,5,6]C[5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	C(N[5]C[5,5,6]C[5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	114.6770	0.000	1	114.6770	0.000	1	116.9905	3.697	13	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[5]C[5,5]C[5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	C(N[5]C[5,5]C[5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	114.6540	0.000	1	114.6540	0.000	1	116.9905	3.697	13	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[5]C[5,6a]C[4,5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	C(N[5]C[5,6a]C[4,5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	114.2360	0.000	1	114.2360	0.000	1	116.9905	3.697	13	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[5]C[5,6a]C[5,5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	C(N[5]C[5,6a]C[5,5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	116.3515	3.351	2	116.3515	11.229	2	116.9905	3.697	13	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[5]C[5,6a]C[5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	117.3720	0.000	1	117.3720	0.000	1	116.9905	3.697	13	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[5]C[5]2)(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	C(N[5]C[5]2)(CF3)(O)	C(CN[5]O)(F)3	O(CN[5]C)	118.1363	0.879	6	118.1363	0.772	6	116.9905	3.697	13	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:F-1:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CFHH)(O)	C(CN[5]O)(F)(H)2	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CFHH)(O)	C(CN[5]O)(F)(H)2	O(CN[5]C)	121.8780	0.014	2	121.8780	0.000	2	121.8780	0.000	2	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[4,5,6]C[5,6a])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[4,5,6]C[5,6a])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	121.6380	0.000	1	121.6380	0.000	1	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5,5,6,6]C[5,6a])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5,5,6,6]C[5,6a])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	120.4390	0.000	1	120.4390	0.000	1	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5,5,6]C[5,6a])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5,5,6]C[5,6a])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	120.3620	0.000	1	120.3620	0.000	1	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	122.0995	1.410	11	122.0995	1.989	11	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5,6]C[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5,6]C[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	122.8062	1.623	6	122.8062	2.635	6	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5,6]N[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5,6]N[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	121.8565	0.402	8	121.8565	0.161	8	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[4,5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5,6a]C[4,5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	121.9402	0.925	5	121.9402	0.855	5	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[5,5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	121.4696	1.126	8	121.4696	1.269	8	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[5,6])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	121.6410	0.730	7	121.6410	0.533	7	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	122.3850	0.670	82	122.3850	0.449	82	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5]2)(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	122.3812	0.855	62	122.3812	0.731	62	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	123.2105	0.593	85	123.2105	0.351	85	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]Se[5]C[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]Se[5]C[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	121.4890	0.000	1	121.4890	0.000	1	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]Si[5,6]N[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	C(N[5]Si[5,6]N[5])(CH3)(O)	C(CN[5]O)(H)3	O(CN[5]C)	121.7630	0.000	1	121.7630	0.000	1	122.5431	0.851	279	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	C(CN[5a]O)(Br)(H)2	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	C(CN[5a]O)(Br)(H)2	O(CN[5a]C)	125.9340	0.000	1	125.9340	0.000	1	125.9340	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]N[5a])(CClHH)(O)	C(CN[5a]O)(Cl)(H)2	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CClHH)(O)	C(CN[5a]O)(Cl)(H)2	O(CN[5a]C)	127.3370	0.000	1	127.3370	0.000	1	127.3370	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	C(CN[5a]O)(F)3	O(CN[5a]C)	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	C(CN[5a]O)(F)3	O(CN[5a]C)	115.9420	0.000	1	115.9420	0.000	1	115.9420	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]C[5,5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]C[5,5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	124.9245	0.566	2	124.9245	0.321	2	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]C[5a,5a]2)(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]C[5a,5a]2)(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	125.5550	0.420	2	125.5550	0.176	2	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	123.7860	0.000	1	123.7860	0.000	1	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]2)(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]C[5a,6a]2)(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	120.5310	0.000	1	120.5310	0.000	1	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	120.6497	0.839	4	120.6497	0.703	4	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	122.0057	0.657	3	122.0057	0.432	3	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	123.4124	1.303	17	123.4124	1.698	17	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	125.1976	0.489	9	125.1976	0.239	9	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	124.7129	0.427	7	124.7129	0.182	7	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	125.0543	0.627	16	125.0543	0.393	16	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5a]N[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	C(N[5a]N[5a]2)(CH3)(O)	C(CN[5a]O)(H)3	O(CN[5a]C)	125.3970	0.000	1	125.3970	0.000	1	124.0942	2.524	63	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6,6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6,6]C[6,6,6a]C[4,6,6])(CH3)(O)	C(CN[6,6]O)(H)3	O(CN[6,6]C)	C(N[6,6]C[6,6,6a]C[4,6,6])(CH3)(O)	C(CN[6,6]O)(H)3	O(CN[6,6]C)	120.3840	0.000	1	120.3840	0.000	1	120.3840	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6,6]-3:C-4:O-1:	C-3:H-1:H-1:I-1:	C-3:	C(N[6,6]C[3x6]2)(CHHI)(O)	C(CN[6,6]O)(H)2(I)	O(CN[6,6]C)	C(N[6,6]C[3x6]2)(CHHI)(O)	C(CN[6,6]O)(H)2(I)	O(CN[6,6]C)	118.8950	0.000	1	118.8950	0.000	1	118.8950	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(N[6]C[6]2)(CBrHH)(O)	C(CN[6]O)(Br)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CBrHH)(O)	C(CN[6]O)(Br)(H)2	O(CN[6]C)	118.5705	0.240	2	118.5705	0.057	2	118.5705	0.057	2	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(N[6]C[5,6]C[6])(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	O(CN[6]C)	C(N[6]C[5,6]C[6])(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	O(CN[6]C)	119.4995	0.547	2	119.4995	0.299	2	118.7794	1.490	12	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(N[6]C[6,6a]C[6])(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	O(CN[6]C)	120.0540	0.000	1	120.0540	0.000	1	118.7794	1.490	12	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(N[6]C[6]2)(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	O(CN[6]C)	C(N[6]C[6]2)(CCl2H)(O)	C(CN[6]O)(Cl)2(H)	O(CN[6]C)	118.4778	1.256	9	118.4778	1.577	9	118.7794	1.490	12	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(N[6]C[6,6a]C[6,6])(CClHH)(O)	C(CN[6]O)(Cl)(H)2	O(CN[6]C)	C(N[6]C[6,6a]C[6,6])(CClHH)(O)	C(CN[6]O)(Cl)(H)2	O(CN[6]C)	119.9320	0.000	1	119.9320	0.000	1	120.3305	3.040	31	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	C(CN[6]O)(Cl)(H)2	O(CN[6]C)	120.2087	1.638	29	120.2087	2.684	29	120.3305	3.040	31	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(N[6]C[6]N[6])(CClHH)(O)	C(CN[6]O)(Cl)(H)2	O(CN[6]C)	C(N[6]C[6]N[6])(CClHH)(O)	C(CN[6]O)(Cl)(H)2	O(CN[6]C)	124.2630	0.000	1	124.2630	0.000	1	120.3305	3.040	31	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[6]C[5,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	O(CN[6]C)	C(N[6]C[5,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	O(CN[6]C)	116.1090	0.000	1	116.1090	0.000	1	116.9036	0.473	14	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[6]C[6,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	O(CN[6]C)	C(N[6]C[6,6]C[6])(CF3)(O)	C(CN[6]O)(F)3	O(CN[6]C)	117.1000	0.072	2	117.1000	0.005	2	116.9036	0.473	14	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[6]C[6,6a]C[6])(CF3)(O)	C(CN[6]O)(F)3	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CF3)(O)	C(CN[6]O)(F)3	O(CN[6]C)	116.2925	1.611	2	116.2925	2.597	2	116.9036	0.473	14	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	O(CN[6]C)	C(N[6]C[6]2)(CF3)(O)	C(CN[6]O)(F)3	O(CN[6]C)	117.0841	0.473	9	117.0841	0.224	9	116.9036	0.473	14	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[4,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[4,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	122.1896	0.746	8	122.1896	0.556	8	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[5,5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[5,5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	120.2150	0.626	2	120.2150	0.392	2	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[5,6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[5,6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	121.7840	0.000	2	121.7840	0.000	2	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[5,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	119.5310	0.660	3	119.5310	0.436	3	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[6,6]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	120.5170	0.747	6	120.5170	0.559	6	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[6,6a]2)(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[6,6a]2)(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	121.8645	0.097	2	121.8645	0.009	2	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[6,6a]C[6,6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[6,6a]C[6,6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	121.7010	0.016	2	121.7010	0.000	2	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	120.5648	0.612	10	120.5648	0.374	10	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	120.9003	0.985	87	120.9003	0.970	87	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[6]N[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	122.9016	0.759	7	122.9016	0.577	7	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[6]O[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]C[6]O[6])(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	121.7360	0.000	1	121.7360	0.000	1	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]N[6]2)(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	C(N[6]N[6]2)(CH3)(O)	C(CN[6]O)(H)3	O(CN[6]C)	124.0700	0.000	1	124.0700	0.000	1	121.0720	1.228	131	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	O-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OCo2)(CH3)(O)	C(COO)(H)3	O(CCO)	C(OCo2)(CH3)(O)	C(COO)(H)3	O(CCO)	119.0770	0.000	1	119.0770	0.000	1	118.8226	9.813	12	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	O-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OFeC)(CH3)(O)	C(COO)(H)3	O(CCO)	C(OFeC)(CH3)(O)	C(COO)(H)3	O(CCO)	126.5040	0.000	1	126.5040	0.000	1	118.8226	9.813	12	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	O-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OMn2)(CH3)(O)	C(COO)(H)3	O(CCO)	C(OMn2)(CH3)(O)	C(COO)(H)3	O(CCO)	120.9750	0.000	1	120.9750	0.000	1	118.8226	9.813	12	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	O-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(OMnNi)(CH3)(O)	C(COO)(H)3	O(CCO)	C(OMnNi)(CH3)(O)	C(COO)(H)3	O(CCO)	118.5350	0.000	2	118.5350	0.000	2	118.8226	9.813	12	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	O-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(ONi2)(CH3)(O)	C(COO)(H)3	O(CCO)	C(ONi2)(CH3)(O)	C(COO)(H)3	O(CCO)	117.4636	2.279	7	117.4636	5.192	7	118.8226	9.813	12	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	S-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(SCu2)(CH3)(O)	C(COS)(H)3	O(CCS)	C(SCu2)(CH3)(O)	C(COS)(H)3	O(CCS)	121.0270	0.000	1	121.0270	0.000	1	121.0270	0.000	1	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:1:1:1:	3:	Se-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(SeCu2)(CH3)(O)	C(CSeO)(H)3	O(CSeC)	C(SeCu2)(CH3)(O)	C(CSeO)(H)3	O(CSeC)	122.2130	0.011	2	122.2130	0.000	2	122.2130	0.000	2	121.0519	3.963	2871	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[5]2)(CHHO)(O)	C(CCO)(OC)(H)2	O(CCC)	C(CC[5]2)(CHHO)(O)	C(CCO)(OC)(H)2	O(CCC)	117.0070	0.000	2	117.0070	0.000	2	117.0070	0.000	2	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[5]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5]C[5]2)(CHHO)(O)	C(CC[5]O)(OC[6a])(H)2	O(CC[5]C)	C(C[5]C[5]2)(CHHO)(O)	C(CC[5]O)(OC[6a])(H)2	O(CC[5]C)	118.7580	0.000	1	118.7580	0.000	1	118.7580	0.000	1	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CN)(H)2	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CN)(H)2	O(CC[5a]C)	119.9655	0.121	2	119.9655	0.015	2	119.9655	0.015	2	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CHHO)(O)	C(CC[5a]O)(OH)(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHHO)(O)	C(CC[5a]O)(OH)(H)2	O(CC[5a]C)	123.0980	0.000	1	123.0980	0.000	1	122.4958	0.131	5	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5a]C[5a]O[5a])(CHHO)(O)	C(CC[5a]O)(OC)(H)2	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CHHO)(O)	C(CC[5a]O)(OC)(H)2	O(CC[5a]C)	122.3453	0.153	4	122.3453	0.023	4	122.4958	0.131	5	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(CC[5a]O)(SC[5a])(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(CC[5a]O)(SC[5a])(H)2	O(CC[5a]C)	123.7230	0.000	1	123.7230	0.000	1	123.1636	0.854	5	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(CC[5a]O)(SC[6a])(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(CC[5a]O)(SC[6a])(H)2	O(CC[5a]C)	123.5100	0.307	3	123.5100	0.094	3	123.1636	0.854	5	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(C[5a]C[5a]O[5a])(CHHS)(O)	C(CC[5a]O)(SC[6a])(H)2	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CHHS)(O)	C(CC[5a]O)(SC[6a])(H)2	O(CC[5a]C)	121.5650	0.000	1	121.5650	0.000	1	123.1636	0.854	5	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6]C[6]2)(CHHO)(O)	C(CC[6]O)(OH)(H)2	O(CC[6]C)	C(C[6]C[6]2)(CHHO)(O)	C(CC[6]O)(OH)(H)2	O(CC[6]C)	117.0290	0.000	1	117.0290	0.000	1	117.0290	0.000	1	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CN)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CN)(H)2	O(CC[6a]C)	117.2430	1.196	2	117.2430	1.431	2	117.2430	1.431	2	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(C[6a]C[5,6a]C[6a])(CHHN)(O)	C(CC[6a]O)(NN)(H)2	O(CC[6a]C)	C(C[6a]C[5,6a]C[6a])(CHHN)(O)	C(CC[6a]O)(NN)(H)2	O(CC[6a]C)	121.0710	0.000	1	121.0710	0.000	1	120.2829	0.340	11	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NC[6a])(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NC[6a])(H)2	O(CC[6a]C)	120.4240	0.000	1	120.4240	0.000	1	120.2829	0.340	11	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NN)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NN)(H)2	O(CC[6a]C)	120.1797	0.577	9	120.1797	0.333	9	120.2829	0.340	11	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(OC)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(OC)(H)2	O(CC[6a]C)	120.4449	0.982	50	120.4449	0.965	50	120.2890	1.175	67	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(OC[5a])(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(OC[5a])(H)2	O(CC[6a]C)	120.6115	0.783	2	120.6115	0.613	2	120.2890	1.175	67	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(OC[6a])(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(OC[6a])(H)2	O(CC[6a]C)	119.7211	1.207	10	119.7211	1.458	10	120.2890	1.175	67	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(OH)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(OH)(H)2	O(CC[6a]C)	119.2970	2.084	3	119.2970	4.343	3	120.2890	1.175	67	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(ON)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(ON)(H)2	O(CC[6a]C)	120.7380	0.000	1	120.7380	0.000	1	120.2890	1.175	67	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(ON[5])(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHO)(O)	C(CC[6a]O)(ON[5])(H)2	O(CC[6a]C)	120.0570	0.000	1	120.0570	0.000	1	120.2890	1.175	67	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC)(H)2	O(CC[6a]C)	121.0376	0.795	11	121.0376	0.633	11	120.8962	0.690	34	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[5])(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[5])(H)2	O(CC[6a]C)	122.0815	0.327	2	122.0815	0.107	2	120.8962	0.690	34	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[5a])(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[5a])(H)2	O(CC[6a]C)	120.5919	0.828	13	120.5919	0.686	13	120.8962	0.690	34	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[6a])(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[6a])(H)2	O(CC[6a]C)	120.9000	0.743	8	120.9000	0.552	8	120.8962	0.690	34	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:Se-2:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CSeHH)(O)	C(CC[6a]O)(SeC)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CSeHH)(O)	C(CC[6a]O)(SeC)(H)2	O(CC[6a]C)	118.9950	0.000	1	118.9950	0.000	1	118.9950	0.000	1	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(NC[5a]H)(CCHH)(O)	C(CNO)(CN)(H)2	O(CCN)	C(NC[5a]H)(CCHH)(O)	C(CNO)(CN)(H)2	O(CCN)	121.4980	0.000	1	121.4980	0.000	1	121.5538	1.075	6	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(NC[6]H)(CCHH)(O)	C(CNO)(CN)(H)2	O(CCN)	C(NC[6]H)(CCHH)(O)	C(CNO)(CN)(H)2	O(CCN)	120.8850	0.000	1	120.8850	0.000	1	121.5538	1.075	6	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CNO)(CN)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CNO)(CN)(H)2	O(CCN)	121.7350	1.264	4	121.7350	1.597	4	121.5538	1.075	6	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(NC[5a]H)(CHHN)(O)	C(CNO)(NC)(H)2	O(CCN)	C(NC[5a]H)(CHHN)(O)	C(CNO)(NC)(H)2	O(CCN)	122.3533	1.215	3	122.3533	1.475	3	121.4154	1.143	8	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(NC[6a]C)(CHHN)(O)	C(CNO)(NN)(H)2	O(CCN)	C(NC[6a]C)(CHHN)(O)	C(CNO)(NN)(H)2	O(CCN)	121.1260	0.690	2	121.1260	0.476	2	121.4154	1.143	8	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(NC[6a]H)(CHHN)(O)	C(CNO)(NC)(H)2	O(CCN)	C(NC[6a]H)(CHHN)(O)	C(CNO)(NC)(H)2	O(CCN)	120.6703	0.225	3	120.6703	0.050	3	121.4154	1.143	8	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(NC[5]H)(CHHO)(O)	C(CNO)(ON)(H)2	O(CCN)	C(NC[5]H)(CHHO)(O)	C(CNO)(ON)(H)2	O(CCN)	121.1630	0.000	1	121.1630	0.000	1	120.1698	1.903	24	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(NC[5a]H)(CHHO)(O)	C(CNO)(OC)(H)2	O(CCN)	C(NC[5a]H)(CHHO)(O)	C(CNO)(OC)(H)2	O(CCN)	120.3590	0.000	1	120.3590	0.000	1	120.1698	1.903	24	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(NC[6]H)(CHHO)(O)	C(CNO)(OC)(H)2	O(CCN)	C(NC[6]H)(CHHO)(O)	C(CNO)(OC)(H)2	O(CCN)	118.8005	0.022	2	118.8005	0.000	2	120.1698	1.903	24	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(NC[6a]C)(CHHO)(O)	C(CNO)(OC)(H)2	O(CCN)	C(NC[6a]C)(CHHO)(O)	C(CNO)(OC)(H)2	O(CCN)	121.0651	1.696	7	121.0651	2.876	7	120.1698	1.903	24	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(NC[6a]H)(CHHO)(O)	C(CNO)(OC)(H)2	O(CCN)	C(NC[6a]H)(CHHO)(O)	C(CNO)(OC)(H)2	O(CCN)	119.9625	1.125	11	119.9625	1.265	11	120.1698	1.903	24	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(NC[6a]H)(CHHO)(O)	C(CNO)(OH)(H)2	O(CCN)	C(NC[6a]H)(CHHO)(O)	C(CNO)(OH)(H)2	O(CCN)	118.9540	0.231	2	118.9540	0.053	2	120.1698	1.903	24	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(NC[4]H)(CHHS)(O)	C(CNO)(SC)(H)2	O(CCN)	C(NC[4]H)(CHHS)(O)	C(CNO)(SC)(H)2	O(CCN)	121.9420	0.813	2	121.9420	0.661	2	121.3673	4.222	15	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(NC[5]H)(CHHS)(O)	C(CNO)(SC)(H)2	O(CCN)	C(NC[5]H)(CHHS)(O)	C(CNO)(SC)(H)2	O(CCN)	121.4060	0.000	1	121.4060	0.000	1	121.3673	4.222	15	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(NC[5a]H)(CHHS)(O)	C(CNO)(SC)(H)2	O(CCN)	C(NC[5a]H)(CHHS)(O)	C(CNO)(SC)(H)2	O(CCN)	123.7180	2.056	2	123.7180	4.228	2	121.3673	4.222	15	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(NC[6a]2)(CHHS)(O)	C(CNO)(SC)(H)2	O(CCN)	C(NC[6a]2)(CHHS)(O)	C(CNO)(SC)(H)2	O(CCN)	122.8780	0.000	1	122.8780	0.000	1	121.3673	4.222	15	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(NC[6a]H)(CHHS)(O)	C(CNO)(SC)(H)2	O(CCN)	C(NC[6a]H)(CHHS)(O)	C(CNO)(SC)(H)2	O(CCN)	120.8674	2.743	5	120.8674	7.525	5	121.3673	4.222	15	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(NC[6a]H)(CHHS)(O)	C(CNO)(SHg)(H)2	O(CCN)	C(NC[6a]H)(CHHS)(O)	C(CNO)(SHg)(H)2	O(CCN)	120.9110	0.000	1	120.9110	0.000	1	121.3673	4.222	15	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(NC[6a]Ni)(CHHS)(O)	C(CNO)(SNi)(H)2	O(CCN)	C(NC[6a]Ni)(CHHS)(O)	C(CNO)(SNi)(H)2	O(CCN)	118.7380	0.000	1	118.7380	0.000	1	121.3673	4.222	15	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(NC[6a]Re)(CHHS)(O)	C(CNO)(SRe)(H)2	O(CCN)	C(NC[6a]Re)(CHHS)(O)	C(CNO)(SRe)(H)2	O(CCN)	120.4600	0.325	2	120.4600	0.106	2	121.3673	4.222	15	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N-3:C-4:O-1:	C-3:Se-2:H-1:H-1:	C-3:	C(NC[6a]2)(CSeHH)(O)	C(CNO)(SeC)(H)2	O(CCN)	C(NC[6a]2)(CSeHH)(O)	C(CNO)(SeC)(H)2	O(CCN)	120.5320	0.315	2	120.5320	0.099	2	120.5320	0.099	2	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[5]-3:C-4:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(N[5]C[5]2)(CHHN)(O)	C(CN[5]O)(NC)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CHHN)(O)	C(CN[5]O)(NC)(H)2	O(CN[5]C)	121.6540	0.000	1	121.6540	0.000	1	121.6540	0.000	1	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[5]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(N[5]C[5]2)(CHHO)(O)	C(CN[5]O)(OC[5a])(H)2	O(CN[5]C)	C(N[5]C[5]2)(CHHO)(O)	C(CN[5]O)(OC[5a])(H)2	O(CN[5]C)	121.6440	0.000	1	121.6440	0.000	1	121.5504	3.123	5	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[5]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(N[5]C[5]2)(CHHO)(O)	C(CN[5]O)(OC[6a])(H)2	O(CN[5]C)	C(N[5]C[5]2)(CHHO)(O)	C(CN[5]O)(OC[6a])(H)2	O(CN[5]C)	122.4717	0.941	3	122.4717	0.886	3	121.5504	3.123	5	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[5]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(N[5]C[5]N[5])(CHHO)(O)	C(CN[5]O)(OC[6a])(H)2	O(CN[5]C)	C(N[5]C[5]N[5])(CHHO)(O)	C(CN[5]O)(OC[6a])(H)2	O(CN[5]C)	118.6930	0.000	1	118.6930	0.000	1	121.5504	3.123	5	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[5]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CHHS)(O)	C(CN[5]O)(SC[6a])(H)2	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CHHS)(O)	C(CN[5]O)(SC[6a])(H)2	O(CN[5]C)	122.0330	0.000	1	122.0330	0.000	1	121.3425	0.954	2	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[5]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(N[5]C[5,5]C[5])(CHHS)(O)	C(CN[5]O)(SC[6a])(H)2	O(CN[5]C)	C(N[5]C[5,5]C[5])(CHHS)(O)	C(CN[5]O)(SC[6a])(H)2	O(CN[5]C)	120.6520	0.000	1	120.6520	0.000	1	121.3425	0.954	2	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(N[5a]C[5a]N[5a])(CHHO)(O)	C(CN[5a]O)(OC[6a])(H)2	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CHHO)(O)	C(CN[5a]O)(OC[6a])(H)2	O(CN[5a]C)	124.8860	0.000	1	124.8860	0.000	1	124.8860	0.000	1	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CN)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CN)(H)2	O(CN[6]C)	119.8575	0.551	2	119.8575	0.303	2	119.8575	0.303	2	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[6]-3:C-4:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NN)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NN)(H)2	O(CN[6]C)	120.5720	0.000	1	120.5720	0.000	1	120.5720	0.000	1	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC)(H)2	O(CN[6]C)	120.6230	0.000	1	120.6230	0.000	1	119.8121	2.936	13	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC[6a])(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OC[6a])(H)2	O(CN[6]C)	121.3126	0.358	5	121.3126	0.128	5	119.8121	2.936	13	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[6]-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OH)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHO)(O)	C(CN[6]O)(OH)(H)2	O(CN[6]C)	118.6244	1.468	7	118.6244	2.156	7	119.8121	2.936	13	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[6]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(N[6]C[6,6a]C[6])(CHHS)(O)	C(CN[6]O)(SC)(H)2	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CHHS)(O)	C(CN[6]O)(SC)(H)2	O(CN[6]C)	121.9000	0.000	1	121.9000	0.000	1	120.4063	1.733	3	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[6]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHS)(O)	C(CN[6]O)(SC)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHS)(O)	C(CN[6]O)(SC)(H)2	O(CN[6]C)	119.4150	0.000	1	119.4150	0.000	1	120.4063	1.733	3	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:1:1:	3:	N[6]-3:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHS)(O)	C(CN[6]O)(SC[5a])(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHS)(O)	C(CN[6]O)(SC[5a])(H)2	O(CN[6]C)	119.9040	0.000	1	119.9040	0.000	1	120.4063	1.733	3	120.5925	2.186	214	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:O-2:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CHOO)(O)	C(CC[6a]O)(OC)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CHOO)(O)	C(CC[6a]O)(OC)(OH)(H)	O(CC[6a]C)	119.1603	0.498	3	119.1603	0.248	3	119.6990	1.326	4	120.1259	1.614	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:O-2:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CHOO)(O)	C(CC[6a]O)(OH)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CHOO)(O)	C(CC[6a]O)(OH)2(H)	O(CC[6a]C)	121.3150	0.000	1	121.3150	0.000	1	119.6990	1.326	4	120.1259	1.614	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:S-2:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CHOS)(O)	C(CC[6a]O)(SC[6a])(OC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CHOS)(O)	C(CC[6a]O)(SC[6a])(OC)(H)	O(CC[6a]C)	119.2985	0.405	4	119.2985	0.164	4	119.2985	0.164	4	120.1259	1.614	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:2:1:	3:	N-3:C-4:O-1:	C-3:N-2:O-2:H-1:	C-3:	C(NC[6a]C)(CHNO)(O)	C(CNO)(NC)(OH)(H)	O(CCN)	C(NC[6a]C)(CHNO)(O)	C(CNO)(NC)(OH)(H)	O(CCN)	121.3803	1.085	4	121.3803	1.176	4	121.3803	1.176	4	120.1259	1.614	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:Se-2:S-3:H-1:	C-3:	C(C[6a]C[6a]2)(CSeHS)(O)	C(CC[6a]O)(SeC[6a])(SCO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CSeHS)(O)	C(CC[6a]O)(SeC[6a])(SCO)(H)	O(CC[6a]C)	119.0700	0.000	1	119.0700	0.000	1	119.0700	0.000	1	119.0700	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-2:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a])(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a])(CH3)(H)	O(CC[6a]C)	119.0270	0.000	1	119.0270	0.000	1	119.0270	0.000	1	120.2823	5.894	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:O-2:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(OC[6a])(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(OC[6a])(CH3)(H)	O(CC[6a]C)	119.3015	0.490	2	119.3015	0.240	2	118.0887	4.533	3	120.2823	5.894	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:O-2:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(ON[5])(CHHN)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(ON[5])(CHHN)(H)	O(CC[6a]C)	115.6630	0.000	1	115.6630	0.000	1	118.0887	4.533	3	120.2823	5.894	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:S-2:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(SC[6a])(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(SC[6a])(CH3)(H)	O(CC[6a]C)	120.8870	0.000	1	120.8870	0.000	1	120.8870	0.000	1	120.2823	5.894	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:Se-2:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CSeCH)(O)	C(CC[6a]O)(SeC[6a])(CCHS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CSeCH)(O)	C(CC[6a]O)(SeC[6a])(CCHS)(H)	O(CC[6a]C)	119.6120	0.000	1	119.6120	0.000	1	119.6120	0.000	1	120.2823	5.894	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:2:4:1:	3:	N[5]-3:C-4:O-1:	C-3:O-2:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(OC[6a])(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(OC[6a])(CH3)(H)	O(CN[5]C)	122.9163	0.472	3	122.9163	0.223	3	122.9163	0.223	3	120.2823	5.894	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-3:Cl-1:Cl-1:	C-3:	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(CC[5a]O)(CC[6a]O)(Cl)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(CC[5a]O)(CC[6a]O)(Cl)2	O(CC[5a]C)	118.9210	0.000	1	118.9210	0.000	1	118.9210	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(COO)(H)2	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(COO)(H)2	O(CC[5a]C)	118.3740	0.000	1	118.3740	0.000	1	119.0898	0.206	5	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)2(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)2(H)2	O(CC[5a]C)	119.2687	0.248	4	119.2687	0.062	4	119.0898	0.206	5	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[5a]C[5a]2)(CHHN)(O)	C(CC[5a]O)(NHS)(H)2	O(CC[5a]C)	C(C[5a]C[5a]2)(CHHN)(O)	C(CC[5a]O)(NHS)(H)2	O(CC[5a]C)	119.8350	0.000	1	119.8350	0.000	1	120.4800	0.832	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CHHN)(O)	C(CC[5a]O)(NCH)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CHHN)(O)	C(CC[5a]O)(NCH)(H)2	O(CC[5a]C)	121.1250	0.000	1	121.1250	0.000	1	120.4800	0.832	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	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	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	O(CC[5a]C)	120.1395	0.029	2	120.1395	0.001	2	120.5706	1.483	5	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	O(CC[5a]C)	119.9175	0.073	2	119.9175	0.005	2	120.5706	1.483	5	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	O(CC[5a]C)	122.7390	0.000	1	122.7390	0.000	1	120.5706	1.483	5	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	C(N[5]C[5]2)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	C(N[5]C[5]2)(CC[5a]O)(H)2	O(CC[5a]C)	120.2980	0.069	2	120.2980	0.005	2	120.2980	0.005	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	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	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(O)	C(N[5a]C[5a]N[5a])(CC[5a]O)(H)2	O(CC[5a]C)	122.6510	0.431	2	122.6510	0.186	2	122.6510	0.186	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCC)(H)2	O(CC[6]C)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCC)(H)2	O(CC[6]C)	121.7130	0.000	1	121.7130	0.000	1	121.7130	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	O(CC[6]C)	120.5880	0.000	1	120.5880	0.000	1	120.5880	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)2(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)2(Br)(H)	O(CC[6a]C)	119.6517	2.078	4	119.6517	4.318	4	119.6517	4.318	4	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:Cl-1:Cl-1:	C-3:	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[5a]O)(CC[6a]O)(Cl)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[5a]O)(CC[6a]O)(Cl)2	O(CC[6a]C)	119.7510	0.000	1	119.7510	0.000	1	119.7510	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:F-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]O)(CCC)(F)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]O)(CCC)(F)(H)	O(CC[6a]C)	119.3625	0.125	2	119.3625	0.016	2	118.4108	0.901	6	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:F-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]O)2(F)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]O)2(F)(H)	O(CC[6a]C)	117.9350	0.768	4	117.9350	0.590	4	118.4108	0.901	6	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C)(CC[6a]O)(H)2	O(CC[6a]C)	120.8493	0.487	3	120.8493	0.238	3	120.2585	1.762	22	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5])(CC[6a]O)(H)2	O(CC[6a]C)	122.9220	0.000	1	122.9220	0.000	1	120.2585	1.762	22	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCC)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCC)(H)2	O(CC[6a]C)	120.7020	0.345	3	120.7020	0.119	3	120.2585	1.762	22	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCH)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCH)(H)2	O(CC[6a]C)	120.4175	0.122	2	120.4175	0.015	2	120.2585	1.762	22	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCN)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCN)(H)2	O(CC[6a]C)	119.8930	0.000	1	119.8930	0.000	1	120.2585	1.762	22	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CC[5]C)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CC[5]C)(H)2	O(CC[6a]C)	120.5625	0.084	2	120.5625	0.007	2	120.2585	1.762	22	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CN[6]C)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CN[6]C)(H)2	O(CC[6a]C)	120.9573	0.699	4	120.9573	0.489	4	120.2585	1.762	22	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(COO)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(COO)(H)2	O(CC[6a]C)	119.2540	1.788	2	119.2540	3.195	2	120.2585	1.762	22	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)2(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)2(H)2	O(CC[6a]C)	118.4800	1.400	4	118.4800	1.960	4	120.2585	1.762	22	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:F-1:F-1:	C-3:	C(C[6a]C[6a]2)(CFFN)(O)	C(CC[6a]O)(NCN)(F)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CFFN)(O)	C(CC[6a]O)(NCN)(F)2	O(CC[6a]C)	117.9210	0.000	1	117.9210	0.000	1	117.9210	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NCC)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NCC)(H)2	O(CC[6a]C)	119.9165	0.339	2	119.9165	0.115	2	120.3002	0.205	11	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NCH)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NCH)(H)2	O(CC[6a]C)	120.3693	0.070	3	120.3693	0.005	3	120.3002	0.205	11	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NC[5a]S)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NC[5a]S)(H)2	O(CC[6a]C)	120.7050	0.000	1	120.7050	0.000	1	120.3002	0.205	11	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NC[6a]C)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NC[6a]C)(H)2	O(CC[6a]C)	120.3620	0.086	2	120.3620	0.007	2	120.3002	0.205	11	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NC[6a]H)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NC[6a]H)(H)2	O(CC[6a]C)	120.3107	0.846	3	120.3107	0.716	3	120.3002	0.205	11	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:S-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SCC)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SCC)(H)2	O(CC[6a]C)	119.4460	0.000	1	119.4460	0.000	1	118.6075	1.406	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:S-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[6a]O)(H)2	O(CC[6a]C)	117.7690	0.000	1	117.7690	0.000	1	118.6075	1.406	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	120.1060	0.000	1	120.1060	0.000	1	120.0657	0.115	3	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]N[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]N[5])(CC[6a]O)(H)2	O(CC[6a]C)	119.7080	0.000	1	119.7080	0.000	1	120.0657	0.115	3	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]N[5]O[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]N[5]O[5])(CC[6a]O)(H)2	O(CC[6a]C)	120.3830	0.000	1	120.3830	0.000	1	120.0657	0.115	3	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a,6])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a,6])(CC[6a]O)(H)2	O(CC[6a]C)	121.3935	0.359	2	121.3935	0.129	2	120.3821	0.999	16	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	O(CC[6a]C)	121.0330	0.000	2	121.0330	0.000	2	120.3821	0.999	16	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]2)(CC[6a]O)(H)2	O(CC[6a]C)	121.4120	0.000	1	121.4120	0.000	1	120.3821	0.999	16	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)2	O(CC[6a]C)	118.6590	0.000	1	118.6590	0.000	1	120.3821	0.999	16	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	O(CC[6a]C)	119.4793	1.011	4	119.4793	1.022	4	120.3821	0.999	16	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]S[5a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]S[5a])(CC[6a]O)(H)2	O(CC[6a]C)	120.5440	0.000	1	120.5440	0.000	1	120.3821	0.999	16	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	O(CC[6a]C)	120.9600	0.841	2	120.9600	0.708	2	120.3821	0.999	16	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]N[5a]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]N[5a]2)(CC[6a]O)(H)2	O(CC[6a]C)	120.3550	0.344	2	120.3550	0.118	2	120.3821	0.999	16	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)2	O(CC[6a]C)	120.0980	0.000	1	120.0980	0.000	1	120.3821	0.999	16	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-3:C-3:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]BrH)(O)	C(C[6]C[6]N[6])(CC[6a]O)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]BrH)(O)	C(C[6]C[6]N[6])(CC[6a]O)(Br)(H)	O(CC[6a]C)	118.9800	0.000	1	118.9800	0.000	1	118.9800	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2)(CC[6a]O)(H)2	O(CC[6a]C)	121.0430	0.000	1	121.0430	0.000	1	120.5845	0.420	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6])(CC[6a]O)(H)2	O(CC[6a]C)	120.1260	0.000	1	120.1260	0.000	1	120.5845	0.420	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:Br-1:Br-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]Br2)(O)	C(C[6a]C[6a]2)(CC[6a]O)(Br)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Br2)(O)	C(C[6a]C[6a]2)(CC[6a]O)(Br)2	O(CC[6a]C)	118.2220	0.000	1	118.2220	0.000	1	118.2220	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:Cl-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]ClH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(Cl)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]ClH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(Cl)(H)	O(CC[6a]C)	121.4080	0.000	1	121.4080	0.000	1	121.4080	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:F-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]FH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(F)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]FH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(F)(H)	O(CC[6a]C)	119.7730	0.559	2	119.7730	0.312	2	119.7730	0.312	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[5a,6a]C[6a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[5a,6a]C[6a])(CC[6a]O)(H)2	O(CC[6a]C)	120.1470	0.000	1	120.1470	0.000	1	120.5335	1.045	37	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	O(CC[6a]C)	120.5034	1.020	35	120.5034	1.040	35	120.5335	1.045	37	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)2	O(CC[6a]C)	121.9710	0.000	1	121.9710	0.000	1	120.5335	1.045	37	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:O-1:	C-3:	C(C[6a]C[6a]N[6a])(CC[6a]HO)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)(O)	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)(O)	O(CC[6a]C)	118.5850	0.000	1	118.5850	0.000	1	118.5850	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5,6]C[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5,6]C[5])(CC[6a]O)(H)2	O(CC[6a]C)	119.8115	0.859	2	119.8115	0.738	2	120.0361	0.609	28	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5,6a]N[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5,6a]N[5])(CC[6a]O)(H)2	O(CC[6a]C)	119.0085	0.936	2	119.0085	0.875	2	120.0361	0.609	28	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	120.1924	0.871	15	120.1924	0.759	15	120.0361	0.609	28	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5]S[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5]S[5])(CC[6a]O)(H)2	O(CC[6a]C)	120.0002	0.447	8	120.0002	0.200	8	120.0361	0.609	28	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]N[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]N[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	120.4840	0.000	1	120.4840	0.000	1	120.0361	0.609	28	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-3:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]BrH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]BrH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(Br)(H)	O(CC[6a]C)	120.2870	0.000	1	120.2870	0.000	1	120.2870	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	O(CC[6a]C)	120.4290	0.551	3	120.4290	0.304	3	120.4489	0.412	31	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(H)2	O(CC[6a]C)	120.4710	0.000	1	120.4710	0.000	1	120.4489	0.412	31	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]HH)(O)	C(N[5a]C[5a]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]HH)(O)	C(N[5a]C[5a]2)(CC[6a]O)(H)2	O(CC[6a]C)	120.2150	0.414	10	120.2150	0.171	10	120.4489	0.412	31	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]HH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]HH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(H)2	O(CC[6a]C)	120.5858	0.789	16	120.5858	0.622	16	120.4489	0.412	31	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]HH)(O)	C(N[5a]N[5a]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]HH)(O)	C(N[5a]N[5a]2)(CC[6a]O)(H)2	O(CC[6a]C)	120.6370	0.000	1	120.6370	0.000	1	120.4489	0.412	31	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[6a]O)(H)2	O(CC[6a]C)	120.3305	1.094	15	120.3305	1.198	15	120.2039	1.292	21	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[6]HH)(O)	C(N[6]C[6]S[6])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[6]HH)(O)	C(N[6]C[6]S[6])(CC[6a]O)(H)2	O(CC[6a]C)	119.8873	1.283	6	119.8873	1.647	6	120.2039	1.292	21	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[6a]HH)(O)	C(N[6a]C[6,6a]C[6a])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[6a]HH)(O)	C(N[6a]C[6,6a]C[6a])(CC[6a]O)(H)2	O(CC[6a]C)	120.3270	0.000	1	120.3270	0.000	1	120.1453	0.464	10	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CN[6a]HH)(O)	C(N[6a]C[6a]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[6a]HH)(O)	C(N[6a]C[6a]2)(CC[6a]O)(H)2	O(CC[6a]C)	120.1251	0.719	9	120.1251	0.517	9	120.1453	0.464	10	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:Br-1:H-1:	C-3:	C(NC[6a]H)(CBrCH)(O)	C(CCO)(CNO)(Br)(H)	O(CCN)	C(NC[6a]H)(CBrCH)(O)	C(CCO)(CNO)(Br)(H)	O(CCN)	119.0870	0.000	1	119.0870	0.000	1	119.0870	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(NC[6]H)(CCFF)(O)	C(CCH)(CNO)(F)2	O(CCN)	C(NC[6]H)(CCFF)(O)	C(CCH)(CNO)(F)2	O(CCN)	117.4110	0.000	1	117.4110	0.000	1	116.9450	0.434	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(NC[6a]H)(CCFF)(O)	C(CCO)(CNO)(F)2	O(CCN)	C(NC[6a]H)(CCFF)(O)	C(CCO)(CNO)(F)2	O(CCN)	116.4790	0.000	1	116.4790	0.000	1	116.9450	0.434	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:F-1:H-1:	C-3:	C(NC[6a]H)(CCFH)(O)	C(CCO)(CNO)(F)(H)	O(CCN)	C(NC[6a]H)(CCFH)(O)	C(CCO)(CNO)(F)(H)	O(CCN)	118.1600	0.000	1	118.1600	0.000	1	118.1600	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[5]H)(CCHH)(O)	C(CCH)(CNO)(H)2	O(CCN)	C(NC[5]H)(CCHH)(O)	C(CCH)(CNO)(H)2	O(CCN)	123.6660	0.000	1	123.6660	0.000	1	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[5]H)(CCHH)(O)	C(CCO)(CNO)(H)2	O(CCN)	C(NC[5]H)(CCHH)(O)	C(CCO)(CNO)(H)2	O(CCN)	122.0270	0.000	1	122.0270	0.000	1	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6,6]H)(CCHH)(O)	C(CCH)(CNO)(H)2	O(CCN)	C(NC[6,6]H)(CCHH)(O)	C(CCH)(CNO)(H)2	O(CCN)	122.5830	0.000	1	122.5830	0.000	1	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]2)(CCHH)(O)	C(CCO)(CNO)(H)2	O(CCN)	C(NC[6a]2)(CCHH)(O)	C(CCO)(CNO)(H)2	O(CCN)	121.9560	0.000	1	121.9560	0.000	1	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CCN)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CCN)(CNO)(H)2	O(CCN)	121.2778	0.203	6	121.2778	0.041	6	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CC[6a]N)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CC[6a]N)(CNO)(H)2	O(CCN)	122.8369	0.425	8	122.8369	0.181	8	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CHN)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CHN)(CNO)(H)2	O(CCN)	120.6360	0.000	1	120.6360	0.000	1	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CNO)2(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CNO)2(H)2	O(CCN)	122.1420	0.542	4	122.1420	0.294	4	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CCC)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CCC)(CNO)(H)2	O(CCN)	122.1070	0.524	9	122.1070	0.275	9	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CCH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CCH)(CNO)(H)2	O(CCN)	121.3990	0.000	1	121.3990	0.000	1	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CCN)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CCN)(CNO)(H)2	O(CCN)	121.8338	2.213	6	121.8338	4.897	6	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CCO)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CCO)(CNO)(H)2	O(CCN)	120.2899	1.296	9	120.2899	1.681	9	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CC[6a]N)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CC[6a]N)(CNO)(H)2	O(CCN)	122.8050	0.000	1	122.8050	0.000	1	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CNO)2(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CNO)2(H)2	O(CCN)	121.3324	0.744	8	121.3324	0.554	8	121.7059	1.543	57	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(NC[5]H)(CHHN)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(NC[5]H)(CHHN)(O)	C(CNO)(NCC)(H)2	O(CCN)	118.7570	0.000	1	118.7570	0.000	1	120.6028	2.105	45	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(NC[5a]H)(CHHN)(O)	C(CNO)(NCH)(H)2	O(CCN)	C(NC[5a]H)(CHHN)(O)	C(CNO)(NCH)(H)2	O(CCN)	121.2055	1.918	2	121.2055	3.680	2	120.6028	2.105	45	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(NC[5a]H)(CHHN)(O)	C(CNO)(NHH)(H)2	O(CCN)	C(NC[5a]H)(CHHN)(O)	C(CNO)(NHH)(H)2	O(CCN)	122.1710	0.000	1	122.1710	0.000	1	120.6028	2.105	45	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(NC[6]H)(CHHN)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(NC[6]H)(CHHN)(O)	C(CNO)(NCC)(H)2	O(CCN)	122.1710	0.000	1	122.1710	0.000	1	120.6028	2.105	45	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(NC[6]H)(CHHN)(O)	C(CNO)(NCH)(H)2	O(CCN)	C(NC[6]H)(CHHN)(O)	C(CNO)(NCH)(H)2	O(CCN)	120.3820	0.000	1	120.3820	0.000	1	120.6028	2.105	45	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(NC[6a]C)(CHHN)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(NC[6a]C)(CHHN)(O)	C(CNO)(NCC)(H)2	O(CCN)	120.9100	0.467	5	120.9100	0.218	5	120.6028	2.105	45	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHN)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(NC[6a]H)(CHHN)(O)	C(CNO)(NCC)(H)2	O(CCN)	120.9520	1.084	16	120.9520	1.176	16	120.6028	2.105	45	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHN)(O)	C(CNO)(NCH)(H)2	O(CCN)	C(NC[6a]H)(CHHN)(O)	C(CNO)(NCH)(H)2	O(CCN)	120.3328	1.725	16	120.3328	2.975	16	120.6028	2.105	45	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(NC[6a]Pt)(CHHN)(O)	C(CNO)(NCH)(H)2	O(CCN)	C(NC[6a]Pt)(CHHN)(O)	C(CNO)(NCH)(H)2	O(CCN)	118.0640	0.471	2	118.0640	0.222	2	120.6028	2.105	45	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(NB[5x3,5x5,20x6]H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(NB[5x3,5x5,20x6]H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	120.1060	0.000	1	120.1060	0.000	1	120.1060	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CHHN)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CHHN)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	122.1772	0.537	6	122.1772	0.288	6	120.9400	2.424	24	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CHHN)(O)	C(NPdC)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CHHN)(O)	C(NPdC)(CNO)(H)2	O(CCN)	122.8070	0.399	2	122.8070	0.159	2	120.9400	2.424	24	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHN)(O)	C(NC[5a]H)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHN)(O)	C(NC[5a]H)(CNO)(H)2	O(CCN)	120.0550	0.000	1	120.0550	0.000	1	120.9400	2.424	24	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHN)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHN)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	120.5803	1.805	3	120.5803	3.257	3	120.9400	2.424	24	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHN)(O)	C(NC[6a]H)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHN)(O)	C(NC[6a]H)(CNO)(H)2	O(CCN)	120.8440	0.294	2	120.8440	0.087	2	120.9400	2.424	24	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHN)(O)	C(NPdC)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHN)(O)	C(NPdC)(CNO)(H)2	O(CCN)	120.7100	0.000	1	120.7100	0.000	1	120.9400	2.424	24	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(NC[6a]Ni)(CHHN)(O)	C(NNiC)(CNO)(H)2	O(CCN)	C(NC[6a]Ni)(CHHN)(O)	C(NNiC)(CNO)(H)2	O(CCN)	121.3793	0.330	3	121.3793	0.109	3	120.9400	2.424	24	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(NC[6a]Pd)(CHHN)(O)	C(NPdC)(CNO)(H)2	O(CCN)	C(NC[6a]Pd)(CHHN)(O)	C(NPdC)(CNO)(H)2	O(CCN)	120.5880	0.000	1	120.5880	0.000	1	120.9400	2.424	24	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(NC[6a]Pt)(CHHN)(O)	C(NPtC)(CNO)(H)2	O(CCN)	C(NC[6a]Pt)(CHHN)(O)	C(NPtC)(CNO)(H)2	O(CCN)	118.9928	1.603	5	118.9928	2.570	5	120.9400	2.424	24	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(NC[6a]Ni)(CN[5]HH)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(NC[6a]Ni)(CN[5]HH)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	117.0568	1.410	4	117.0568	1.987	4	116.6677	1.788	20	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(NC[6a]Pd)(CN[5]HH)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(NC[6a]Pd)(CN[5]HH)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	116.5704	1.348	16	116.5704	1.816	16	116.6677	1.788	20	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(NC[6a]2)(CHHS)(O)	C(SPdC)(CNO)(H)2	O(CCN)	C(NC[6a]2)(CHHS)(O)	C(SPdC)(CNO)(H)2	O(CCN)	121.0370	0.605	2	121.0370	0.366	2	119.6077	3.365	6	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHS)(O)	C(SC[6a]O)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHS)(O)	C(SC[6a]O)(CNO)(H)2	O(CCN)	121.4260	0.000	1	121.4260	0.000	1	119.6077	3.365	6	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(NC[6a]Ni)(CHHS)(O)	C(SNi2)(CNO)(H)2	O(CCN)	C(NC[6a]Ni)(CHHS)(O)	C(SNi2)(CNO)(H)2	O(CCN)	119.1300	0.000	1	119.1300	0.000	1	119.6077	3.365	6	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(NC[6a]Ni)(CHHS)(O)	C(SNiC)(CNO)(H)2	O(CCN)	C(NC[6a]Ni)(CHHS)(O)	C(SNiC)(CNO)(H)2	O(CCN)	117.5080	0.141	2	117.5080	0.020	2	119.6077	3.365	6	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CHHN)(O)	C(CN[5]O)(NCH)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CHHN)(O)	C(CN[5]O)(NCH)(H)2	O(CN[5]C)	122.2935	1.156	4	122.2935	1.336	4	122.2935	1.336	4	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:F-1:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]FH)(O)	C(C[6a]C[6a]2)(CN[5]O)(F)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]FH)(O)	C(C[6a]C[6a]2)(CN[5]O)(F)(H)	O(CN[5]C)	121.4440	0.000	1	121.4440	0.000	1	121.4440	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	O(CN[5]C)	122.0880	1.626	3	122.0880	2.645	3	121.8801	2.419	9	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	O(CN[5]C)	120.7060	0.000	1	120.7060	0.000	1	121.8801	2.419	9	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	O(CN[5]C)	121.3140	1.056	4	121.3140	1.116	4	121.8801	2.419	9	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(N[5]N[5]S[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]N[5]S[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	O(CN[5]C)	124.6950	0.000	1	124.6950	0.000	1	121.8801	2.419	9	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CHHN)(O)	C(NC[3x6]H)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CHHN)(O)	C(NC[3x6]H)(CN[5]O)(H)2	O(CN[5]C)	121.7100	0.000	1	121.7100	0.000	1	121.7100	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CN[5]HH)(O)	C(N[5]C[5]2)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CN[5]HH)(O)	C(N[5]C[5]2)(CN[5]O)(H)2	O(CN[5]C)	119.4640	0.000	1	119.4640	0.000	1	121.2710	6.530	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CN[5]HH)(O)	C(N[5]C[5]2)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CN[5]HH)(O)	C(N[5]C[5]2)(CN[5]O)(H)2	O(CN[5]C)	123.0780	0.000	1	123.0780	0.000	1	121.2710	6.530	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(N[5]C[5]N[5])(CN[5a]HH)(O)	C(N[5a]C[5a]N[5a])(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]N[5])(CN[5a]HH)(O)	C(N[5a]C[5a]N[5a])(CN[5]O)(H)2	O(CN[5]C)	123.2475	0.209	2	123.2475	0.044	2	123.2475	0.044	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[5]O)(H)2	O(CN[5]C)	120.2480	0.000	1	120.2480	0.000	1	120.2480	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CHHS)(O)	C(SC[6a]O)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CHHS)(O)	C(SC[6a]O)(CN[5]O)(H)2	O(CN[5]C)	121.0060	0.000	1	121.0060	0.000	1	121.0060	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(CN[5a]O)(CSiC)(H)2	O(CN[5a]C)	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(CN[5a]O)(CSiC)(H)2	O(CN[5a]C)	122.7250	0.000	1	122.7250	0.000	1	124.1636	0.664	7	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	C(CN[5a]O)2(H)2	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	C(CN[5a]O)2(H)2	O(CN[5a]C)	124.1490	0.492	2	124.1490	0.242	2	124.1636	0.664	7	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)2(H)2	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)2(H)2	O(CN[5a]C)	124.5305	0.615	4	124.5305	0.378	4	124.1636	0.664	7	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	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	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	O(CN[5a]C)	124.6450	0.000	1	124.6450	0.000	1	124.2345	0.337	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(N[5a]C[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	O(CN[5a]C)	C(N[5a]C[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	O(CN[5a]C)	123.8240	0.000	1	123.8240	0.000	1	124.2345	0.337	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6,6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6,6]O)(H)2	O(CN[6,6]C)	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6,6]O)(H)2	O(CN[6,6]C)	121.5980	0.724	2	121.5980	0.524	2	121.5980	0.524	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-3:Cl-1:Cl-1:	C-3:	C(N[6]C[6]2)(CCl2C)(O)	C(CN[6]O)(CCO)(Cl)2	O(CN[6]C)	C(N[6]C[6]2)(CCl2C)(O)	C(CN[6]O)(CCO)(Cl)2	O(CN[6]C)	119.0210	0.000	1	119.0210	0.000	1	119.0210	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(N[6]C[6]2)(CCFF)(O)	C(CN[6]O)(CCH)(F)2	O(CN[6]C)	C(N[6]C[6]2)(CCFF)(O)	C(CN[6]O)(CCH)(F)2	O(CN[6]C)	116.8440	0.000	2	116.8440	0.000	2	116.8440	0.000	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]N)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]N)(CN[6]O)(H)2	O(CN[6]C)	120.0890	0.000	1	120.0890	0.000	1	120.5573	1.422	3	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCH)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCH)(H)2	O(CN[6]C)	121.9130	0.000	1	121.9130	0.000	1	120.5573	1.422	3	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCO)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCO)(H)2	O(CN[6]C)	119.6700	0.000	1	119.6700	0.000	1	120.5573	1.422	3	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCC)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCC)(H)2	O(CN[6]C)	119.7524	1.245	10	119.7524	1.550	10	119.5911	1.272	20	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCH)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCH)(H)2	O(CN[6]C)	118.3463	1.287	3	118.3463	1.656	3	119.5911	1.272	20	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCN)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCN)(H)2	O(CN[6]C)	119.7747	0.388	6	119.7747	0.151	6	119.5911	1.272	20	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCS)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	C(CN[6]O)(NCS)(H)2	O(CN[6]C)	120.6110	0.000	1	120.6110	0.000	1	119.5911	1.272	20	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	O(CN[6]C)	121.0527	0.839	3	121.0527	0.704	3	121.0527	0.704	3	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:F-1:F-1:	C-3:	C(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(CN[6]O)(F)2	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(CN[6]O)(F)2	O(CN[6]C)	117.5400	0.000	1	117.5400	0.000	1	117.5400	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	O(CN[6]C)	120.0135	0.408	2	120.0135	0.166	2	120.5716	0.731	11	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	O(CN[6]C)	120.5566	0.844	8	120.5566	0.713	8	120.5716	0.731	11	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]O[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]O[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	O(CN[6]C)	121.8080	0.000	1	121.8080	0.000	1	120.5716	0.731	11	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6,6a]C[6])(CHHN)(O)	C(NC[6a]H)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CHHN)(O)	C(NC[6a]H)(CN[6]O)(H)2	O(CN[6]C)	120.8280	0.000	1	120.8280	0.000	1	120.2242	0.197	6	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CHHN)(O)	C(NC[6a]C)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	C(NC[6a]C)(CN[6]O)(H)2	O(CN[6]C)	120.1034	0.369	5	120.1034	0.137	5	120.2242	0.197	6	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6,6a]2)(CN[5]HH)(O)	C(N[5]C[5,6a]C[5])(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6,6a]2)(CN[5]HH)(O)	C(N[5]C[5,6a]C[5])(CN[6]O)(H)2	O(CN[6]C)	122.0060	0.000	1	122.0060	0.000	1	121.2530	1.134	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CN[5]HH)(O)	C(N[5]C[5]2)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CN[5]HH)(O)	C(N[5]C[5]2)(CN[6]O)(H)2	O(CN[6]C)	120.5000	0.000	1	120.5000	0.000	1	121.2530	1.134	2	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]N[5a])(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]N[5a])(CN[6]O)(H)2	O(CN[6]C)	119.9940	0.000	1	119.9940	0.000	1	119.9940	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	O(CN[6]C)	119.3990	0.738	7	119.3990	0.545	7	119.3990	0.545	7	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CN[6a]HH)(O)	C(N[6a]C[6a]N[6a])(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CN[6a]HH)(O)	C(N[6a]C[6a]N[6a])(CN[6]O)(H)2	O(CN[6]C)	120.5350	0.000	1	120.5350	0.000	1	120.5350	0.000	1	120.3998	2.752	468	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[5a]O)(OH)(H)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[5a]O)(OH)(H)	O(CC[5a]C)	119.2540	0.000	1	119.2540	0.000	1	119.2540	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]C)(CC[6a]O)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]C)(CC[6a]O)(OH)(H)	O(CC[6a]C)	118.8300	0.000	1	118.8300	0.000	1	119.0237	0.362	4	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCH)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCH)(OH)(H)	O(CC[6a]C)	119.5380	0.000	1	119.5380	0.000	1	119.0237	0.362	4	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)2(ON[6])(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)2(ON[6])(H)	O(CC[6a]C)	118.8635	0.856	2	118.8635	0.733	2	119.0237	0.362	4	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:S-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CNO)(SC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CNO)(SC)(H)	O(CC[6a]C)	118.8845	0.402	2	118.8845	0.162	2	118.8845	0.162	2	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CHNO)(O)	C(CC[6a]O)(NCN)(OC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CHNO)(O)	C(CC[6a]O)(NCN)(OC)(H)	O(CC[6a]C)	118.7460	0.000	1	118.7460	0.000	1	118.7460	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HO)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HO)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	O(CC[6a]C)	118.7650	0.000	1	118.7650	0.000	1	118.7650	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:N-2:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NN)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NN)(H)	O(CC[6a]C)	119.5980	0.000	1	119.5980	0.000	1	119.5980	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(OP[5])(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(OP[5])(H)	O(CC[6a]C)	118.7870	0.000	1	118.7870	0.000	1	118.5970	0.072	2	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(OSi)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(OSi)(H)	O(CC[6a]C)	118.4070	0.000	1	118.4070	0.000	1	118.5970	0.072	2	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:S-2:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HS)(O)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	O(CC[6a]C)	120.5106	0.425	5	120.5106	0.181	5	120.5106	0.181	5	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	N[5]-3:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5]HO)(O)	C(N[5]C[5]2)(CC[6a]O)(OC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5]HO)(O)	C(N[5]C[5]2)(CC[6a]O)(OC)(H)	O(CC[6a]C)	120.1560	0.000	1	120.1560	0.000	1	120.1560	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CN[5a]HO)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(OC[6a])(H)	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CN[5a]HO)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(OC[6a])(H)	O(CC[6a]C)	121.6210	0.000	1	121.6210	0.000	1	121.6210	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-3:S-2:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]HS)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]HS)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC)(H)	O(CC[6a]C)	118.4310	0.556	3	118.4310	0.309	3	118.5498	0.262	4	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-3:S-2:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]HS)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC[6a])(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]HS)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC[6a])(H)	O(CC[6a]C)	118.9060	0.000	1	118.9060	0.000	1	118.5498	0.262	4	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	N-3:C-4:O-1:	C-3:C-3:C-2:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CNO)2(CN)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CNO)2(CN)(H)	O(CCN)	120.5480	0.000	1	120.5480	0.000	1	120.5480	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	N-3:C-4:O-1:	C-3:C-3:N-2:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CNO)(COO)(NC)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CNO)(COO)(NC)(H)	O(CCN)	120.3840	0.000	1	120.3840	0.000	1	120.3840	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	N-3:C-4:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CCO)(CNO)(OC)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CCO)(CNO)(OC)(H)	O(CCN)	120.1554	0.346	18	120.1554	0.120	18	120.1554	0.120	18	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	N-3:C-4:O-1:	C-3:C-3:S-2:H-1:	C-3:	C(NC[6a]C)(CCHS)(O)	C(CC[3]O)(CNO)(SC)(H)	O(CCN)	C(NC[6a]C)(CCHS)(O)	C(CC[3]O)(CNO)(SC)(H)	O(CCN)	122.1440	0.000	1	122.1440	0.000	1	122.1440	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	N-3:C-4:O-1:	N-3:C-3:O-2:H-1:	C-3:	C(NC[6]2)(CHNO)(O)	C(NC[6]2)(CNO)(OH)(H)	O(CCN)	C(NC[6]2)(CHNO)(O)	C(NC[6]2)(CNO)(OH)(H)	O(CCN)	116.7860	0.000	1	116.7860	0.000	1	116.7860	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	N[5]-3:C-4:O-1:	C[6]-3:C-3:C-2:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CC[6]CH)(O)	C(C[6]C[6]2)(CN[5]O)(CN)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC[6]CH)(O)	C(C[6]C[6]2)(CN[5]O)(CN)(H)	O(CN[5]C)	123.6280	0.000	1	123.6280	0.000	1	123.6280	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	O(CN[5]C)	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	O(CN[5]C)	122.2710	0.000	1	122.2710	0.000	1	122.3353	0.034	3	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	O(CN[5]C)	122.3675	0.247	2	122.3675	0.061	2	122.3353	0.034	3	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	N[6]-3:C-4:O-1:	C[5a]-3:C-3:S-2:H-1:	C-3:	C(N[6]C[6]2)(CC[5a]HS)(O)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	O(CN[6]C)	C(N[6]C[6]2)(CC[5a]HS)(O)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	O(CN[6]C)	120.4110	0.000	1	120.4110	0.000	1	120.4110	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(N[6]C[6,6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[6]O)(OC)(H)	O(CN[6]C)	C(N[6]C[6,6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[6]O)(OC)(H)	O(CN[6]C)	120.9490	0.000	1	120.9490	0.000	1	120.9490	0.000	1	120.0118	1.555	51	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:2:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:N-2:N-2:	C-3:	C(C[6a]C[6a]2)(CCNN)(O)	C(CC[6a]O)(COO)(NN)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCNN)(O)	C(CC[6a]O)(COO)(NN)2	O(CC[6a]C)	117.8770	0.000	1	117.8770	0.000	1	117.8770	0.000	1	117.2170	0.331	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:2:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-2:O-2:	C-3:	C(C[6a]C[6a]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CC)(OH)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CC)(OH)	O(CC[6a]C)	116.8870	0.091	2	116.8870	0.008	2	116.8870	0.008	2	117.2170	0.331	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:2:4:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:S-2:C-4:	C-3:	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	O(CN[5]C)	121.3250	0.000	1	121.3250	0.000	1	121.3250	0.000	1	121.3250	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]C)(CC[6a]O)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]C)(CC[6a]O)2(H)	O(CC[6a]C)	121.0345	0.911	2	121.0345	0.831	2	119.9870	0.756	9	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CNO)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CNO)2(H)	O(CC[6a]C)	118.6090	0.000	1	118.6090	0.000	1	119.9870	0.756	9	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)3(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)3(H)	O(CC[6a]C)	119.8675	0.455	6	119.8675	0.207	6	119.9870	0.756	9	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	O(CC[6a]C)	119.6380	0.000	1	119.6380	0.000	1	119.6380	0.000	1	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:C-3:F-1:	C-3:	C(C[6a]C[6a]2)(CCFN)(O)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCFN)(O)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	O(CC[6a]C)	116.4355	0.351	2	116.4355	0.124	2	116.4355	0.124	2	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CHNN)(O)	C(CC[6a]O)(NC[5a]H)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CHNN)(O)	C(CC[6a]O)(NC[5a]H)2(H)	O(CC[6a]C)	120.0440	0.000	1	120.0440	0.000	1	120.0440	0.000	1	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]HN)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]HN)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	O(CC[6a]C)	119.7120	0.000	1	119.7120	0.000	1	119.7120	0.000	1	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]2H)(O)	C(C[5a]C[5a,6a]C[5a])2(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]2H)(O)	C(C[5a]C[5a,6a]C[5a])2(CC[6a]O)(H)	O(CC[6a]C)	119.7370	0.000	2	119.7370	0.000	2	119.7117	0.002	3	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]2H)(O)	C(C[5a]C[5a]2)2(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]2H)(O)	C(C[5a]C[5a]2)2(CC[6a]O)(H)	O(CC[6a]C)	119.6610	0.000	1	119.6610	0.000	1	119.7117	0.002	3	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[6]-3:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]2)(CC[6a]O)(CNO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]2)(CC[6a]O)(CNO)(H)	O(CC[6a]C)	119.1722	0.599	4	119.1722	0.359	4	119.1722	0.359	4	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]2H)(O)	C(C[6]C[6]2)2(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]2H)(O)	C(C[6]C[6]2)2(CC[6a]O)(H)	O(CC[6a]C)	120.0540	0.000	1	120.0540	0.000	1	120.0540	0.000	1	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	O(CC[6a]C)	120.4420	0.000	1	120.4420	0.000	1	120.5700	0.033	2	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	O(CC[6a]C)	120.6980	0.000	1	120.6980	0.000	1	120.5700	0.033	2	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	O(CC[6a]C)	119.8850	0.542	6	119.8850	0.294	6	119.7372	0.219	11	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	O(CC[6a]C)	119.4550	0.267	4	119.4550	0.071	4	119.7372	0.219	11	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	O(CC[6a]C)	119.9790	0.000	1	119.9790	0.000	1	119.7372	0.219	11	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	120.9658	0.554	6	120.9658	0.307	6	120.7505	0.382	12	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(H)	O(CC[6a]C)	120.5352	0.649	6	120.5352	0.422	6	120.7505	0.382	12	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]CH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]CH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)(H)	O(CC[6a]C)	120.3830	0.525	4	120.3830	0.276	4	120.3830	0.276	4	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:N[5a]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]2H)(O)	C(N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N[5a])(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]2H)(O)	C(N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N[5a])(CC[6a]O)(H)	O(CC[6a]C)	120.1635	1.176	2	120.1635	1.383	2	120.1635	1.383	2	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	N-3:C-4:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(O)	C(CC[6a]O)(CNO)2(H)	O(CCN)	C(NC[6a]C)(CCCH)(O)	C(CC[6a]O)(CNO)2(H)	O(CCN)	121.3620	0.713	2	121.3620	0.508	2	121.3620	0.508	2	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[5]O)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[5]O)(H)	O(CN[5]C)	124.8410	0.478	2	124.8410	0.228	2	123.6832	1.175	5	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]2H)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CN[5]O)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]2H)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CN[5]O)(H)	O(CN[5]C)	122.9570	0.000	1	122.9570	0.000	1	123.6832	1.175	5	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[5]O)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[5]O)(H)	O(CN[5]C)	122.8885	0.028	2	122.8885	0.001	2	123.6832	1.175	5	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	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)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	O(CN[5a]C)	122.5367	0.476	13	122.5367	0.227	13	122.5367	0.227	13	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	N[6]-3:C-4:O-1:	C-3:N-3:C-3:H-1:	C-3:	C(N[6]C[6]2)(CCHN)(O)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCHN)(O)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	O(CN[6]C)	120.0250	0.000	1	120.0250	0.000	1	120.0250	0.000	1	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)2(H)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)2(H)	O(CN[6]C)	120.1935	0.016	2	120.1935	0.000	2	120.1935	0.000	2	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(N[6]C[6]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	O(CN[6]C)	119.7990	0.000	1	119.7990	0.000	1	119.7990	0.000	1	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(N[6]C[6]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[6]O)(H)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[6]O)(H)	O(CN[6]C)	121.0570	0.000	1	121.0570	0.000	1	121.0570	0.000	1	120.6734	2.367	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:3:	3:	N-3:C-4:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(NC[6,6]H)(CC[6a]3)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	C(NC[6,6]H)(CC[6a]3)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	121.5885	0.723	2	121.5885	0.523	2	121.5885	0.523	2	121.4389	0.353	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:3:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]3)(O)	C(C[6a]C[6a]2)3(CN[5]O)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]3)(O)	C(C[6a]C[6a]2)3(CN[5]O)	O(CN[5]C)	121.3790	0.618	5	121.3790	0.382	5	121.3790	0.382	5	121.4389	0.353	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:4:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	O(CC[6a]C)	119.9500	0.000	1	119.9500	0.000	1	119.9500	0.000	1	120.1485	0.079	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:3:4:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-3:C-4:	C-3:	C(C[6a]C[6a,6a]C[6a])(CC[6a]2C)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(CHHN)	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2C)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(CHHN)	O(CC[6a]C)	120.3470	0.000	1	120.3470	0.000	1	120.3470	0.000	1	120.1485	0.079	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-3:C-4:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)2(CCHH)(H)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)2(CCHH)(H)	O(CC[5a]C)	120.7010	0.979	2	120.7010	0.958	2	120.7010	0.958	2	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	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)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	O(CC[5a]C)	120.4190	0.000	1	120.4190	0.000	1	122.1785	1.907	4	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	O(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	O(CC[5a]C)	122.7760	0.000	1	122.7760	0.000	1	122.1785	1.907	4	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	O(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	O(CC[5a]C)	121.8670	0.000	1	121.8670	0.000	1	122.1785	1.907	4	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	O(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	O(CC[5a]C)	123.6520	0.000	1	123.6520	0.000	1	122.1785	1.907	4	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CN[5]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CN[5]O)(CH3)(H)	O(CC[6a]C)	119.9295	0.725	2	119.9295	0.525	2	119.3694	0.526	7	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	O(CC[6a]C)	118.1410	0.000	1	118.1410	0.000	1	119.3694	0.526	7	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)2(CCCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)2(CCCH)(H)	O(CC[6a]C)	119.2865	0.472	2	119.2865	0.222	2	119.3694	0.526	7	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)2(CCHN)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)2(CCHN)(H)	O(CC[6a]C)	119.5065	0.472	2	119.5065	0.222	2	119.3694	0.526	7	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	O(CC[6a]C)	119.1770	0.000	1	119.1770	0.000	1	119.9066	0.993	5	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a]H)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a]H)(CH3)(H)	O(CC[6a]C)	119.6467	0.692	3	119.6467	0.479	3	119.9066	0.993	5	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	O(CC[6a]C)	121.4160	0.000	1	121.4160	0.000	1	119.9066	0.993	5	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	119.2965	0.429	2	119.2965	0.184	2	119.7373	0.584	4	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	O(CC[6a]C)	120.8070	0.000	1	120.8070	0.000	1	119.7373	0.584	4	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	O(CC[6a]C)	119.5490	0.000	1	119.5490	0.000	1	119.7373	0.584	4	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6]-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)(H)	O(CC[6a]C)	120.1650	0.000	1	120.1650	0.000	1	120.1650	0.000	1	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	120.1917	1.866	3	120.1917	3.481	3	120.1814	0.907	11	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	120.3600	0.495	6	120.3600	0.245	6	120.1814	0.907	11	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHO)(H)	O(CC[6a]C)	119.4210	0.000	1	119.4210	0.000	1	120.1814	0.907	11	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHS)(H)	O(CC[6a]C)	119.8390	0.000	1	119.8390	0.000	1	120.1814	0.907	11	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	N[6]-3:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	120.1940	0.000	1	120.1940	0.000	1	120.1940	0.000	1	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[3]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[3]C[3]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[3]O)(CH3)(H)	O(CN[3]C)	C(N[3]C[3]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[3]O)(CH3)(H)	O(CN[3]C)	123.2080	0.000	1	123.2080	0.000	1	123.2080	0.000	1	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-3:C-4:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CC[6a]O)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CC[6a]O)(CN[5]O)(CH3)(H)	O(CN[5]C)	122.3655	0.295	2	122.3655	0.087	2	122.3655	0.087	2	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	O(CN[5]C)	122.0360	0.334	2	122.0360	0.111	2	122.8919	0.952	20	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a,6a]C[6a])(CN[5]O)(CCHH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a,6a]C[6a])(CN[5]O)(CCHH)(H)	O(CN[5]C)	123.4860	0.000	1	123.4860	0.000	1	122.8919	0.952	20	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	O(CN[5]C)	121.8810	0.000	1	121.8810	0.000	1	122.8919	0.952	20	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	O(CN[5]C)	123.0793	1.020	7	123.0793	1.040	7	122.8919	0.952	20	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CHHN)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CHHN)(H)	O(CN[5]C)	121.5420	0.000	1	121.5420	0.000	1	122.8919	0.952	20	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CHOO)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CHOO)(H)	O(CN[5]C)	121.7130	0.000	1	121.7130	0.000	1	122.8919	0.952	20	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	O(CN[5]C)	122.1530	0.000	1	122.1530	0.000	1	122.8919	0.952	20	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[5]C[5]N[5])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	O(CN[5]C)	123.5725	0.649	6	123.5725	0.422	6	122.8919	0.952	20	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5]-3:C-4:O-1:	N[5]-3:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CN[5]CH)(O)	C(N[5]C[5]2)(CN[5]O)(CCCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CN[5]CH)(O)	C(N[5]C[5]2)(CN[5]O)(CCCH)(H)	O(CN[5]C)	121.7690	0.000	1	121.7690	0.000	1	121.7690	0.000	1	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-3:C-4:H-1:	C-3:	C(N[5a]C[5a]N[5a])(CCCH)(O)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCCH)(O)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	O(CN[5a]C)	125.6970	0.000	1	125.6970	0.000	1	125.6970	0.000	1	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	O(CN[5a]C)	124.0570	0.000	1	124.0570	0.000	1	124.0570	0.000	1	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[6]-3:C-4:O-1:	B[5]-3:C-3:C-4:H-1:	C-3:	C(N[6]C[6]2)(CB[5]CH)(O)	C(B[5]O[5]2)(CN[6]O)(CH3)(H)	O(CN[6]C)	C(N[6]C[6]2)(CB[5]CH)(O)	C(B[5]O[5]2)(CN[6]O)(CH3)(H)	O(CN[6]C)	120.1210	0.000	1	120.1210	0.000	1	120.1210	0.000	1	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	O(CN[6]C)	119.9990	0.000	1	119.9990	0.000	1	120.1001	0.429	7	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	O(CN[6]C)	119.9290	0.699	4	119.9290	0.488	4	120.1001	0.429	7	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	O(CN[6]C)	120.4930	0.822	2	120.4930	0.675	2	120.1001	0.429	7	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:1:	3:	N[6]-3:C-4:O-1:	N[6]-3:C-3:C-4:H-1:	C-3:	C(N[6]C[6]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	O(CN[6]C)	C(N[6]C[6]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	O(CN[6]C)	120.3635	0.180	2	120.3635	0.033	2	120.3635	0.033	2	121.2026	2.962	71	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:2:	3:	C[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:O-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)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	O(CC[5a]C)	120.6890	0.000	1	120.6890	0.000	1	120.6890	0.000	1	120.5336	6.775	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:2:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:O-2:	C-3:	C(C[6a]C[6a]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHN)(OH)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHN)(OH)	O(CC[6a]C)	116.2680	0.000	1	116.2680	0.000	1	116.2680	0.000	1	120.5336	6.775	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:2:	3:	N[4]-3:C-4:O-1:	C[6a]-3:C-3:C-4:O-2:	C-3:	C(N[4]C[4]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[4]O)(CF3)(OC)	O(CN[4]C)	C(N[4]C[4]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[4]O)(CF3)(OC)	O(CN[4]C)	122.4475	1.223	2	122.4475	1.495	2	122.4475	1.495	2	120.5336	6.775	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:2:	3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:O-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)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	O(CN[5a]C)	123.6350	0.000	1	123.6350	0.000	1	123.6350	0.000	1	120.5336	6.775	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:2:	3:	N[6]-3:C-4:O-1:	C[6a]-3:C-3:C-4:O-2:	C-3:	C(N[6]C[6]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	O(CN[6]C)	119.1240	0.122	2	119.1240	0.015	2	119.1240	0.015	2	120.5336	6.775	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:C-3:	C-3:	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	O(CC[6a]C)	118.8950	0.000	1	118.8950	0.000	1	118.8950	0.000	1	120.0205	0.866	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:N-3:	C-3:	C(C[6a]C[6a]2)(CC[6a]CN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	O(CC[6a]C)	120.3480	0.000	1	120.3480	0.000	1	120.3480	0.000	1	120.0205	0.866	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-4:C-3:	C-3:	C(C[6a]C[6a]2)(CC[6a]2S)(O)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2S)(O)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	O(CC[6a]C)	120.4195	0.951	2	120.4195	0.905	2	120.4195	0.905	2	120.0205	0.866	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:4:	3:	C[5a]-3:C-4:O-1:	C-3:C-3:C-4:C-4:	C-3:	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)2(CCHH)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)2(CCHH)2	O(CC[5a]C)	120.2160	0.317	2	120.2160	0.100	2	120.2160	0.100	2	120.3093	1.217	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:4:	3:	C[6a]-3:C-4:O-1:	C-3:C-3:C-4:C-4:	C-3:	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)2(CH3)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)2(CH3)2	O(CC[6a]C)	120.1730	0.000	1	120.1730	0.000	1	120.1730	0.000	1	120.3093	1.217	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:4:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:C-4:	C-3:	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	O(CC[6a]C)	119.5180	0.000	1	119.5180	0.000	1	119.6620	0.041	2	120.3093	1.217	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:4:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:C-4:	C-3:	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)2	O(CC[6a]C)	119.8060	0.000	1	119.8060	0.000	1	119.6620	0.041	2	120.3093	1.217	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:4:	3:	N[5]-3:C-4:O-1:	C-3:C-3:C-4:C-4:	C-3:	C(N[5]C[5]2)(CC3)(O)	C(CN[5]O)2(CH3)2	O(CN[5]C)	C(N[5]C[5]2)(CC3)(O)	C(CN[5]O)2(CH3)2	O(CN[5]C)	119.5960	0.515	2	119.5960	0.265	2	119.5960	0.265	2	120.3093	1.217	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:4:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:C-4:C-4:	C-3:	C(N[5]C[5]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	O(CN[5]C)	121.5230	0.000	1	121.5230	0.000	1	121.0703	2.517	4	120.3093	1.217	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:3:4:4:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-3:C-4:C-4:	C-3:	C(N[5]C[5]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)2	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)2	O(CN[5]C)	120.9193	1.908	3	120.9193	3.639	3	121.0703	2.517	4	120.3093	1.217	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:O-1:	C-3:C-4:F-1:F-1:	C-3:	C(C[5]C[5,6]N[5])(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	O(CC[5]C)	C(C[5]C[5,6]N[5])(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	O(CC[5]C)	110.1550	0.000	1	110.1550	0.000	1	110.1550	0.000	1	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5])(CCHH)(O)	C(CC[5]O)(CCHO)(H)2	O(CC[5]C)	C(C[5]C[5,6]C[5])(CCHH)(O)	C(CC[5]O)(CCHO)(H)2	O(CC[5]C)	121.8560	0.000	1	121.8560	0.000	1	121.5948	0.457	4	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5]2)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	120.5860	0.000	1	120.5860	0.000	1	121.5948	0.457	4	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	O(CC[5]C)	C(C[5]C[5]2)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	O(CC[5]C)	121.9170	0.000	1	121.9170	0.000	1	121.5948	0.457	4	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]N[5])(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5]N[5])(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	122.0200	0.000	1	122.0200	0.000	1	121.5948	0.457	4	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[5a]O)(CH3)(Br)(H)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[5a]O)(CH3)(Br)(H)	O(CC[5a]C)	121.9940	0.000	1	121.9940	0.000	1	121.9940	0.000	1	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:Cl-1:Cl-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[5a]O)(CCCO)(Cl)2	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[5a]O)(CCCO)(Cl)2	O(CC[5a]C)	115.5130	0.000	1	115.5130	0.000	1	115.5130	0.000	1	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:F-1:F-1:	C-3:	C(C[5a]C[5a]S[5a])(CCFF)(O)	C(CC[5a]O)(CCHN)(F)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCFF)(O)	C(CC[5a]O)(CCHN)(F)2	O(CC[5a]C)	112.4470	0.000	1	112.4470	0.000	1	112.4470	0.000	1	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	122.7133	0.168	6	122.7133	0.028	6	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	O(CC[5a]C)	119.4897	0.285	3	119.4897	0.081	3	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	O(CC[5a]C)	119.6180	0.236	2	119.6180	0.056	2	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	119.3200	0.000	1	119.3200	0.000	1	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CH3)(H)2	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CH3)(H)2	O(CC[5a]C)	119.9750	1.590	4	119.9750	2.529	4	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	O(CC[5a]C)	118.9580	0.000	1	118.9580	0.000	1	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	120.6400	1.840	3	120.6400	3.386	3	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	O(CC[5a]C)	119.4213	0.554	3	119.4213	0.307	3	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHO)(H)2	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C(CC[5a]O)(CHHO)(H)2	O(CC[5a]C)	120.9360	0.000	1	120.9360	0.000	1	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	O(CC[5a]C)	119.6270	0.000	1	119.6270	0.000	1	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	119.7621	1.483	13	119.7621	2.199	13	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	122.1430	0.000	1	122.1430	0.000	1	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHO)(H)2	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[5a]O)(CCHO)(H)2	O(CC[5a]C)	122.2000	0.000	1	122.2000	0.000	1	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CC3)(H)2	O(CC[5a]C)	119.7480	0.000	1	119.7480	0.000	1	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCCH)(H)2	O(CC[5a]C)	121.0425	0.200	2	121.0425	0.040	2	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CCHH)(H)2	O(CC[5a]C)	122.3900	0.712	13	122.3900	0.506	13	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	O(CC[5a]C)	121.6250	0.000	1	121.6250	0.000	1	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	O(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	C(CC[5a]O)(CHHN)(H)2	O(CC[5a]C)	119.6170	0.000	1	119.6170	0.000	1	120.8328	2.581	58	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	118.4433	1.796	3	118.4433	3.227	3	118.9122	4.479	6	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6,6a]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	C(C[6]C[6,6a]C[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	121.7570	0.000	1	121.7570	0.000	1	118.9122	4.479	6	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	118.1930	2.481	2	118.1930	6.153	2	118.9122	4.479	6	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:B-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBHH)(O)	C(CC[6a]O)(BHHN)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CBHH)(O)	C(CC[6a]O)(BHHN)(H)2	O(CC[6a]C)	122.0500	0.000	1	122.0500	0.000	1	122.0500	0.000	1	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:Br-1:Br-1:	C-3:	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]O)(CC3)(Br)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]O)(CC3)(Br)2	O(CC[6a]C)	119.5070	0.000	1	119.5070	0.000	1	118.0530	4.228	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:Br-1:Br-1:	C-3:	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]O)(CCHN)(Br)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]O)(CCHN)(Br)2	O(CC[6a]C)	116.5990	0.000	1	116.5990	0.000	1	118.0530	4.228	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CBrCH)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CBrCH)(Br)(H)	O(CC[6a]C)	118.9150	0.000	1	118.9150	0.000	1	118.8177	0.207	3	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CCHO)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CCHO)(Br)(H)	O(CC[6a]C)	119.2160	0.000	1	119.2160	0.000	1	118.8177	0.207	3	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CH3)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CH3)(Br)(H)	O(CC[6a]C)	118.3220	0.000	1	118.3220	0.000	1	118.8177	0.207	3	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:Cl-1:Cl-1:	C-3:	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[6a]O)(CCHH)(Cl)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[6a]O)(CCHH)(Cl)2	O(CC[6a]C)	117.3690	0.000	1	117.3690	0.000	1	117.3690	0.000	1	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:Cl-1:H-1:	C-3:	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]O)(CCHN)(Cl)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]O)(CCHN)(Cl)(H)	O(CC[6a]C)	119.2040	0.000	1	119.2040	0.000	1	119.1280	0.012	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:Cl-1:H-1:	C-3:	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]O)(CClCH)(Cl)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]O)(CClCH)(Cl)(H)	O(CC[6a]C)	119.0520	0.000	1	119.0520	0.000	1	119.1280	0.012	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[5,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	O(CC[6a]C)	C(C[6a]C[5,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	O(CC[6a]C)	119.3600	0.000	1	119.3600	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	O(CC[6a]C)	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	O(CC[6a]C)	118.3070	0.000	1	118.3070	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	O(CC[6a]C)	C(C[6a]C[5a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	O(CC[6a]C)	122.0690	0.000	1	122.0690	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	O(CC[6a]C)	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	O(CC[6a]C)	117.4560	0.000	1	117.4560	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	O(CC[6a]C)	C(C[6a]C[6,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	O(CC[6a]C)	120.5535	2.655	2	120.5535	7.050	2	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	O(CC[6a]C)	120.0610	0.000	1	120.0610	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CH3)(H)2	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[6a]O)(CH3)(H)2	O(CC[6a]C)	124.2640	0.000	1	124.2640	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CC3)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CC3)(H)2	O(CC[6a]C)	122.2237	1.294	4	122.2237	1.675	4	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCH)(H)2	O(CC[6a]C)	120.8467	0.962	25	120.8467	0.926	25	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCO)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCCO)(H)2	O(CC[6a]C)	119.8270	0.000	1	119.8270	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCFH)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCFH)(H)2	O(CC[6a]C)	121.1930	0.000	1	121.1930	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHH)(H)2	O(CC[6a]C)	120.7234	0.987	118	120.7234	0.973	118	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	O(CC[6a]C)	120.0880	1.025	7	120.0880	1.051	7	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHO)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHO)(H)2	O(CC[6a]C)	121.1280	1.572	5	121.1280	2.473	5	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHP)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHP)(H)2	O(CC[6a]C)	120.6050	0.000	1	120.6050	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHS)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCHS)(H)2	O(CC[6a]C)	119.4930	0.232	2	119.4930	0.054	2	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCOP)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CCOP)(H)2	O(CC[6a]C)	121.6710	0.000	1	121.6710	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CF3)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CF3)(H)2	O(CC[6a]C)	121.0590	0.147	3	121.0590	0.022	3	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CFFH)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CFFH)(H)2	O(CC[6a]C)	120.5700	0.000	1	120.5700	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CH3)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CH3)(H)2	O(CC[6a]C)	120.9113	1.393	15	120.9113	1.941	15	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHN)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHN)(H)2	O(CC[6a]C)	120.5210	0.569	14	120.5210	0.324	14	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHS)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHHS)(H)2	O(CC[6a]C)	120.7970	0.171	2	120.7970	0.029	2	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHPP)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CHPP)(H)2	O(CC[6a]C)	120.1260	0.000	1	120.1260	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]O)(CCHN)(H)2	O(CC[6a]C)	121.9880	0.000	1	121.9880	0.000	1	120.7381	1.198	210	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NH3)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(O)	C(CC[6a]O)(NH3)(H)2	O(CC[6a]C)	119.9900	0.000	1	119.9900	0.000	1	119.9900	0.000	1	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:S-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SCOO)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SCOO)(H)2	O(CC[6a]C)	118.6550	0.000	1	118.6550	0.000	1	118.6550	0.000	1	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[4]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[4]C[4]2)(CCHH)(O)	C(CN[4]O)(CCHH)(H)2	O(CN[4]C)	C(N[4]C[4]2)(CCHH)(O)	C(CN[4]O)(CCHH)(H)2	O(CN[4]C)	123.4675	1.169	2	123.4675	1.366	2	123.4675	1.366	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	C(CN[5]O)(CCHH)(Br)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	C(CN[5]O)(CCHH)(Br)(H)	O(CN[5]C)	121.0530	0.000	1	121.0530	0.000	1	120.6340	0.351	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	C-3:	C(N[5]C[5]2)(CBrCH)(O)	C(CN[5]O)(CH3)(Br)(H)	O(CN[5]C)	C(N[5]C[5]2)(CBrCH)(O)	C(CN[5]O)(CH3)(Br)(H)	O(CN[5]C)	120.2150	0.000	1	120.2150	0.000	1	120.6340	0.351	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:F-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CCFH)(O)	C(CN[5]O)(CF3)(F)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCFH)(O)	C(CN[5]O)(CF3)(F)(H)	O(CN[5]C)	119.9025	0.148	2	119.9025	0.022	2	119.9025	0.022	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5,5,6]C[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	O(CN[5]C)	C(N[5]C[5,5,6]C[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	O(CN[5]C)	123.1140	0.000	1	123.1140	0.000	1	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	O(CN[5]C)	123.8005	0.268	2	123.8005	0.072	2	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CN[5]O)(CHHN)(H)2	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CN[5]O)(CHHN)(H)2	O(CN[5]C)	123.8190	0.000	1	123.8190	0.000	1	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5,5]C[5])(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	O(CN[5]C)	C(N[5]C[5,5]C[5])(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	O(CN[5]C)	121.0360	0.217	5	121.0360	0.047	5	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5,6]C[5])(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	O(CN[5]C)	C(N[5]C[5,6]C[5])(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	O(CN[5]C)	120.0207	1.011	18	120.0207	1.023	18	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	O(CN[5]C)	122.0805	1.702	2	122.0805	2.897	2	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CCHH)(O)	C(CN[5]O)(CF3)(H)2	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCHH)(O)	C(CN[5]O)(CF3)(H)2	O(CN[5]C)	122.1970	0.000	1	122.1970	0.000	1	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	O(CN[5]C)	122.1820	0.000	1	122.1820	0.000	1	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCCH)(H)2	O(CN[5]C)	122.1706	0.638	5	122.1706	0.407	5	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	O(CN[5]C)	121.7303	1.632	15	121.7303	2.664	15	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHN)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHN)(H)2	O(CN[5]C)	121.1010	0.000	1	121.1010	0.000	1	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHO)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CCHO)(H)2	O(CN[5]C)	121.0670	1.495	2	121.0670	2.234	2	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CH3)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]O)(CH3)(H)2	O(CN[5]C)	121.8200	0.000	1	121.8200	0.000	1	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5]N[5])(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	O(CN[5]C)	C(N[5]C[5]N[5])(CCHH)(O)	C(CN[5]O)(CCHH)(H)2	O(CN[5]C)	123.9422	0.379	5	123.9422	0.144	5	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5]N[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	O(CN[5]C)	C(N[5]C[5]N[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	O(CN[5]C)	123.9010	0.001	2	123.9010	0.000	2	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]Se[5]C[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	O(CN[5]C)	C(N[5]Se[5]C[5])(CCHH)(O)	C(CN[5]O)(CH3)(H)2	O(CN[5]C)	125.0860	0.000	1	125.0860	0.000	1	121.6363	2.898	63	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:N-4:H-1:H-1:	C-3:	C(N[5]C[5]2)(CHHN)(O)	C(CN[5]O)(NH3)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CHHN)(O)	C(CN[5]O)(NH3)(H)2	O(CN[5]C)	120.0800	1.085	2	120.0800	1.177	2	120.0800	1.177	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:O-1:	C-3:P-4:H-1:H-1:	C-3:	C(N[5]C[5,5]C[5])(CHHP)(O)	C(CN[5]O)(PO3)(H)2	O(CN[5]C)	C(N[5]C[5,5]C[5])(CHHP)(O)	C(CN[5]O)(PO3)(H)2	O(CN[5]C)	121.7320	0.000	1	121.7320	0.000	1	121.7320	0.000	1	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5a]C[5a,5a]2)(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	O(CN[5a]C)	C(N[5a]C[5a,5a]2)(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	O(CN[5a]C)	123.8970	0.023	2	123.8970	0.001	2	123.7611	0.753	10	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(CN[5a]O)(CH3)(H)2	O(CN[5a]C)	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(CN[5a]O)(CH3)(H)2	O(CN[5a]C)	122.0600	0.000	1	122.0600	0.000	1	123.7611	0.753	10	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5a]C[5a]2)(CCHH)(O)	C(CN[5a]O)(CCCH)(H)2	O(CN[5a]C)	C(N[5a]C[5a]2)(CCHH)(O)	C(CN[5a]O)(CCCH)(H)2	O(CN[5a]C)	125.1060	0.000	1	125.1060	0.000	1	123.7611	0.753	10	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHH)(H)2	O(CN[5a]C)	123.9532	0.473	4	123.9532	0.223	4	123.7611	0.753	10	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHS)(H)2	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CCHS)(H)2	O(CN[5a]C)	122.7170	0.000	1	122.7170	0.000	1	123.7611	0.753	10	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CHHN)(H)2	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)(CHHN)(H)2	O(CN[5a]C)	124.1210	0.000	1	124.1210	0.000	1	123.7611	0.753	10	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[6,6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[6,6]C[4,6,6]2)(CCHH)(O)	C(CN[6,6]O)(CH3)(H)2	O(CN[6,6]C)	C(N[6,6]C[4,6,6]2)(CCHH)(O)	C(CN[6,6]O)(CH3)(H)2	O(CN[6,6]C)	121.6540	0.187	2	121.6540	0.035	2	121.6540	0.035	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	C-3:	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CCHH)(Br)(H)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CCHH)(Br)(H)	O(CN[6]C)	119.3990	0.000	1	119.3990	0.000	1	120.2645	1.498	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:Br-1:H-1:	C-3:	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CH3)(Br)(H)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CH3)(Br)(H)	O(CN[6]C)	121.1300	0.000	1	121.1300	0.000	1	120.2645	1.498	2	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	O(CN[6]C)	119.9923	0.832	6	119.9923	0.692	6	121.1774	2.661	18	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CH3)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CH3)(H)2	O(CN[6]C)	121.0527	0.684	3	121.0527	0.467	3	121.1774	2.661	18	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CHHN)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]O)(CHHN)(H)2	O(CN[6]C)	120.4163	2.047	3	120.4163	4.192	3	121.1774	2.661	18	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	O(CN[6]C)	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CCHH)(H)2	O(CN[6]C)	121.9750	0.493	3	121.9750	0.243	3	121.1774	2.661	18	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CH3)(H)2	O(CN[6]C)	C(N[6]C[6]N[6])(CCHH)(O)	C(CN[6]O)(CH3)(H)2	O(CN[6]C)	123.6360	0.930	3	123.6360	0.865	3	121.1774	2.661	18	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[6a]C[6a]2)(CCHH)(O)	C(CN[6a]O)(CCCH)(H)2	O(CN[6a]C)	C(N[6a]C[6a]2)(CCHH)(O)	C(CN[6a]O)(CCCH)(H)2	O(CN[6a]C)	123.9380	0.000	1	123.9380	0.000	1	123.7087	0.049	3	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:1:1:	3:	N[6a]-3:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[6a]C[6a]2)(CCHH)(O)	C(CN[6a]O)(CCHH)(H)2	O(CN[6a]C)	C(N[6a]C[6a]2)(CCHH)(O)	C(CN[6a]O)(CCHH)(H)2	O(CN[6a]C)	123.5940	0.141	2	123.5940	0.020	2	123.7087	0.049	3	120.8973	2.823	400	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[5,6]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	C(CC[5,6]O)(CCCH)(OC)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	C(CC[5,6]O)(CCCH)(OC)(H)	O(CC[5,6]C)	118.7440	0.006	2	118.7440	0.000	2	118.7440	0.000	2	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[5a]C[5a]O[5a])(CCHO)(O)	C(CC[5a]O)(CCHN)(OH)(H)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCHO)(O)	C(CC[5a]O)(CCHN)(OH)(H)	O(CC[5a]C)	119.2750	0.000	1	119.2750	0.000	1	119.2750	0.000	1	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CN)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CN)(H)	O(CC[6a]C)	118.8270	0.000	1	118.8270	0.000	1	118.8270	0.000	1	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:N-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCCH)(NN)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCCH)(NN)(H)	O(CC[6a]C)	119.9900	0.000	1	119.9900	0.000	1	120.0255	0.003	2	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:N-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCHH)(NS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCHH)(NS)(H)	O(CC[6a]C)	120.0610	0.000	1	120.0610	0.000	1	120.0255	0.003	2	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCCH)(OSi)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCCH)(OSi)(H)	O(CC[6a]C)	117.2040	0.024	2	117.2040	0.001	2	119.6789	2.226	17	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHH)(OC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHH)(OC)(H)	O(CC[6a]C)	121.5330	0.000	2	121.5330	0.000	2	119.6789	2.226	17	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHH)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHH)(OH)(H)	O(CC[6a]C)	120.2942	0.811	6	120.2942	0.658	6	119.6789	2.226	17	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHN)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHN)(OH)(H)	O(CC[6a]C)	116.9950	0.000	1	116.9950	0.000	1	119.6789	2.226	17	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHO)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCHO)(OH)(H)	O(CC[6a]C)	118.1670	0.000	1	118.1670	0.000	1	119.6789	2.226	17	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CH3)(OC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CH3)(OC)(H)	O(CC[6a]C)	120.1358	0.447	4	120.1358	0.200	4	119.6789	2.226	17	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CHHN)(OC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CHHN)(OC)(H)	O(CC[6a]C)	119.5980	0.000	1	119.5980	0.000	1	119.6789	2.226	17	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:S-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CCHH)(SC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CCHH)(SC)(H)	O(CC[6a]C)	119.4270	0.000	1	119.4270	0.000	1	119.6575	0.106	2	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:S-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CH3)(SC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CH3)(SC)(H)	O(CC[6a]C)	119.8880	0.000	1	119.8880	0.000	1	119.6575	0.106	2	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:Se-2:H-1:	C-3:	C(C[6a]C[6a]2)(CSeCH)(O)	C(CC[6a]O)(CH3)(SeC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CSeCH)(O)	C(CC[6a]O)(CH3)(SeC)(H)	O(CC[6a]C)	119.1705	0.037	2	119.1705	0.001	2	119.1705	0.001	2	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-2:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CCHN)(O)	C(CN[5]O)(CCCO)(NN)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCHN)(O)	C(CN[5]O)(CCCO)(NN)(H)	O(CN[5]C)	119.8215	2.094	2	119.8215	4.384	2	120.9580	1.767	7	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-2:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CC3)(NN)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CC3)(NN)(H)	O(CN[5]C)	122.3840	0.000	1	122.3840	0.000	1	120.9580	1.767	7	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-2:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHH)(NC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHH)(NC)(H)	O(CN[5]C)	121.5245	0.377	2	121.5245	0.142	2	120.9580	1.767	7	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-2:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHH)(NN)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHH)(NN)(H)	O(CN[5]C)	121.4390	0.000	1	121.4390	0.000	1	120.9580	1.767	7	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-2:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHN)(NC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHN)(NC)(H)	O(CN[5]C)	120.1910	0.000	1	120.1910	0.000	1	120.9580	1.767	7	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CCHH)(OC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CCHH)(OC)(H)	O(CN[5]C)	120.8430	0.000	1	120.8430	0.000	1	119.5927	1.121	6	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CCHN)(OC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CCHN)(OC)(H)	O(CN[5]C)	119.4460	0.000	1	119.4460	0.000	1	119.5927	1.121	6	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CCHN)(OH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CCHN)(OH)(H)	O(CN[5]C)	119.8805	0.101	2	119.8805	0.010	2	119.5927	1.121	6	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CH3)(OC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CH3)(OC)(H)	O(CN[5]C)	119.8560	0.000	1	119.8560	0.000	1	119.5927	1.121	6	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CH3)(OH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	C(CN[5]O)(CH3)(OH)(H)	O(CN[5]C)	117.6500	0.000	1	117.6500	0.000	1	119.5927	1.121	6	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:S-2:H-1:	C-3:	C(N[5]C[5]2)(CCHS)(O)	C(CN[5]O)(CH3)(SC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHS)(O)	C(CN[5]O)(CH3)(SC)(H)	O(CN[5]C)	123.4970	0.000	1	123.4970	0.000	1	123.4970	0.000	1	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:N-2:H-1:	C-3:	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHN)(NC)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHN)(NC)(H)	O(CN[6]C)	120.3570	0.000	1	120.3570	0.000	1	120.3570	0.000	1	119.9037	1.945	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:2:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-2:O-2:	C-3:	C(C[6a]C[6a]2)(CCCO)(O)	C(CC[6a]O)(CCHH)(CN)(OC)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCO)(O)	C(CC[6a]O)(CCHH)(CN)(OC)	O(CC[6a]C)	116.0010	0.000	1	116.0010	0.000	1	116.0010	0.000	1	118.5888	3.602	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:2:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:N-2:N-2:	C-3:	C(C[6a]C[6a]2)(CCNN)(O)	C(CC[6a]O)(CHHO)(NN)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCNN)(O)	C(CC[6a]O)(CHHO)(NN)2	O(CC[6a]C)	118.4160	0.000	1	118.4160	0.000	1	118.4160	0.000	1	118.5888	3.602	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:2:2:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-2:O-2:	C-3:	C(N[5]C[5,6a]C[5])(CCCO)(O)	C(CN[5]O)(CH3)(CC)(OH)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCO)(O)	C(CN[5]O)(CH3)(CC)(OH)	O(CN[5]C)	119.9690	0.519	2	119.9690	0.269	2	119.9690	0.269	2	118.5888	3.602	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(C[5]C[5]2)(CCHN)(O)	C(CC[5]O)(CH3)(NCH)(H)	O(CC[5]C)	C(C[5]C[5]2)(CCHN)(O)	C(CC[5]O)(CH3)(NCH)(H)	O(CC[5]C)	120.1430	1.226	2	120.1430	1.503	2	120.1430	1.503	2	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[5]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(C[5]N[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	O(CC[5]C)	C(C[5]N[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	O(CC[5]C)	122.1250	0.000	1	122.1250	0.000	1	122.1250	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CCCH)(O)	C(CC[5a]O)(CCCH)(CCH)(H)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCCH)(O)	C(CC[5a]O)(CCCH)(CCH)(H)	O(CC[5a]C)	120.3810	0.000	1	120.3810	0.000	1	120.3810	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:C-4:C-3:H-1:	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)	O(CC[5a]C)	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)	O(CC[5a]C)	120.6960	0.000	1	120.6960	0.000	1	120.6960	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(COO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(COO)(H)	O(CC[6a]C)	118.8709	0.908	8	118.8709	0.824	8	119.6019	1.256	17	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CCC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CCC)(H)	O(CC[6a]C)	119.1840	0.000	1	119.1840	0.000	1	119.6019	1.256	17	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CCH)(H)	O(CC[6a]C)	119.2630	0.000	1	119.2630	0.000	1	119.6019	1.256	17	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CCO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CCO)(H)	O(CC[6a]C)	119.6350	0.000	1	119.6350	0.000	1	119.6019	1.256	17	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	O(CC[6a]C)	120.8130	0.491	2	120.8130	0.241	2	119.6019	1.256	17	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)(CCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)(CCH)(H)	O(CC[6a]C)	121.0733	0.113	3	121.0733	0.013	3	119.6019	1.256	17	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)(COO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)(COO)(H)	O(CC[6a]C)	119.3370	0.000	1	119.3370	0.000	1	119.6019	1.256	17	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCCH)(NHS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCCH)(NHS)(H)	O(CC[6a]C)	118.8610	0.000	1	118.8610	0.000	1	119.5337	1.567	6	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCHH)(NCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCHH)(NCH)(H)	O(CC[6a]C)	121.0330	0.000	1	121.0330	0.000	1	119.5337	1.567	6	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCHH)(NHS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CCHH)(NHS)(H)	O(CC[6a]C)	118.7940	0.000	1	118.7940	0.000	1	119.5337	1.567	6	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CH3)(NCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CH3)(NCH)(H)	O(CC[6a]C)	119.5047	1.514	3	119.5047	2.293	3	119.5337	1.567	6	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:B-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]BH)(O)	C(C[6a]C[6a]2)(BN[5]HH)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]BH)(O)	C(C[6a]C[6a]2)(BN[5]HH)(CC[6a]O)(H)	O(CC[6a]C)	121.7000	0.000	1	121.7000	0.000	1	121.7000	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:F-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CF)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CF)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	O(CC[6a]C)	117.9315	0.001	2	117.9315	0.000	2	117.9315	0.000	2	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	O(CC[6a]C)	119.3505	0.336	2	119.3505	0.113	2	119.9806	1.342	14	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	O(CC[6a]C)	120.5910	0.000	1	120.5910	0.000	1	119.9806	1.342	14	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	O(CC[6a]C)	120.3590	0.000	1	120.3590	0.000	1	119.9806	1.342	14	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	O(CC[6a]C)	116.7680	0.000	1	116.7680	0.000	1	119.9806	1.342	14	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	O(CC[6a]C)	120.2933	0.113	3	120.2933	0.013	3	119.9806	1.342	14	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	O(CC[6a]C)	119.9170	1.011	3	119.9170	1.022	3	119.9806	1.342	14	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	O(CC[6a]C)	120.2870	0.000	1	120.2870	0.000	1	119.9806	1.342	14	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	O(CC[6a]C)	121.1955	0.527	2	121.1955	0.278	2	119.9806	1.342	14	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:P-4:C-3:F-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]FP)(O)	C(C[6a]C[6a]2)(PC[6a]2O)(CC[6a]O)(F)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]FP)(O)	C(C[6a]C[6a]2)(PC[6a]2O)(CC[6a]O)(F)	O(CC[6a]C)	117.1447	0.987	7	117.1447	0.974	7	117.1447	0.974	7	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]HS)(O)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	O(CC[6a]C)	120.7980	0.000	1	120.7980	0.000	1	120.7980	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5]CH)(O)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5]CH)(O)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(CC[6a]O)(H)	O(CC[6a]C)	118.8090	0.000	1	118.8090	0.000	1	118.8090	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5a]CH)(O)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5a]CH)(O)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CC[6a]O)(H)	O(CC[6a]C)	118.4275	0.234	2	118.4275	0.055	2	118.4275	0.055	2	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	O(CCN)	121.5230	0.000	1	121.5230	0.000	1	121.5230	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N-3:C-4:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(NC[6]H)(CCHN)(O)	C(NC[6a]C)(CCHH)(CNO)(H)	O(CCN)	C(NC[6]H)(CCHN)(O)	C(NC[6a]C)(CCHH)(CNO)(H)	O(CCN)	122.0720	0.000	1	122.0720	0.000	1	122.0720	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N-3:C-4:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(NC[6a]Ir)(CN[5]CH)(O)	C(N[5]C[5]2)(CC3)(CNO)(H)	O(CCN)	C(NC[6a]Ir)(CN[5]CH)(O)	C(N[5]C[5]2)(CC3)(CNO)(H)	O(CCN)	120.3055	1.853	2	120.3055	3.435	2	120.3055	3.435	2	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[4]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[4]C[4]2)(CCHN)(O)	C(CN[4]O)(CH3)(NCH)(H)	O(CN[4]C)	C(N[4]C[4]2)(CCHN)(O)	C(CN[4]O)(CH3)(NCH)(H)	O(CN[4]C)	120.6640	0.000	1	120.6640	0.000	1	120.6640	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CH3)(CCH)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CH3)(CCH)(H)	O(CN[5]C)	123.5500	0.000	1	123.5500	0.000	1	122.5082	1.835	6	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(N[5]C[5,5]C[5])(CCCH)(O)	C(CN[5]O)(CH3)(CCO)(H)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CCCH)(O)	C(CN[5]O)(CH3)(CCO)(H)	O(CN[5]C)	123.6990	0.000	1	123.6990	0.000	1	122.5082	1.835	6	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CCH)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CCH)(H)	O(CN[5]C)	121.0715	1.491	2	121.0715	2.224	2	122.5082	1.835	6	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CH3)(CCN)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CH3)(CCN)(H)	O(CN[5]C)	122.8285	0.340	2	122.8285	0.116	2	122.5082	1.835	6	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCHN)(O)	C(CN[5]O)(CCCH)(NHO)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	C(CN[5]O)(CCCH)(NHO)(H)	O(CN[5]C)	121.7750	1.085	3	121.7750	1.178	3	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5,6a]N[5])(CCHN)(O)	C(CN[5]O)(CCHH)(NCH)(H)	O(CN[5]C)	C(N[5]C[5,6a]N[5])(CCHN)(O)	C(CN[5]O)(CCHH)(NCH)(H)	O(CN[5]C)	124.6880	0.000	1	124.6880	0.000	1	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CC3)(NCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CC3)(NCH)(H)	O(CN[5]C)	120.3600	0.934	5	120.3600	0.872	5	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCCH)(NCC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCCH)(NCC)(H)	O(CN[5]C)	121.5820	0.223	2	121.5820	0.050	2	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCCH)(NCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCCH)(NCH)(H)	O(CN[5]C)	121.0403	1.209	13	121.0403	1.463	13	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHH)(NCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHH)(NCH)(H)	O(CN[5]C)	120.7670	0.000	1	120.7670	0.000	1	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHO)(NCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CCHO)(NCH)(H)	O(CN[5]C)	121.6412	0.572	6	121.6412	0.327	6	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CH3)(NCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CH3)(NCH)(H)	O(CN[5]C)	120.5188	1.782	30	120.5188	3.175	30	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CH3)(NHS)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CH3)(NHS)(H)	O(CN[5]C)	121.8930	0.000	1	121.8930	0.000	1	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHN)(NCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHN)(NCH)(H)	O(CN[5]C)	120.6123	0.688	28	120.6123	0.473	28	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHO)(NCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHO)(NCH)(H)	O(CN[5]C)	120.5970	0.000	1	120.5970	0.000	1	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHS)(NCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CHHS)(NCH)(H)	O(CN[5]C)	121.1230	0.491	4	121.1230	0.241	4	120.8295	1.710	95	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C-3:N-4:C-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(NH3)(CCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(NH3)(CCH)(H)	O(CN[5]C)	121.8790	0.000	1	121.8790	0.000	1	121.8790	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	O(CN[5]C)	122.5290	0.000	1	122.5290	0.000	1	122.5290	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	O(CN[5]C)	121.9970	0.000	1	121.9970	0.000	1	121.9970	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[5a]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5a]C[5a]2)(CCHN)(O)	C(CN[5a]O)(CHHO)(NCH)(H)	O(CN[5a]C)	C(N[5a]C[5a]2)(CCHN)(O)	C(CN[5a]O)(CHHO)(NCH)(H)	O(CN[5a]C)	121.3000	0.000	1	121.3000	0.000	1	121.3000	0.000	1	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHH)(NCH)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHH)(NCH)(H)	O(CN[6]C)	116.6240	0.000	1	116.6240	0.000	1	118.7390	8.946	2	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHN)(NCH)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(CCHN)(NCH)(H)	O(CN[6]C)	120.8540	0.000	1	120.8540	0.000	1	118.7390	8.946	2	120.4261	2.505	168	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:2:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:O-2:	C-3:	C(C[6a]C[6a]2)(CCCO)(O)	C(CC[6a]O)(CH3)(COS)(ON)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCO)(O)	C(CC[6a]O)(CH3)(COS)(ON)	O(CC[6a]C)	119.3650	0.000	1	119.3650	0.000	1	119.3650	0.000	1	119.7353	0.233	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:2:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-4:C-3:N-2:	C-3:	C(C[6a]C[6a]2)(CC[6a]NS)(O)	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	O(CC[6a]C)	119.9880	0.000	1	119.9880	0.000	1	119.8587	0.259	3	119.7353	0.233	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:2:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-4:C-3:N-2:	C-3:	C(C[6a]C[6a]2)(CC[6a]NS)(O)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	O(CC[6a]C)	119.7940	0.701	2	119.7940	0.492	2	119.8587	0.259	3	119.7353	0.233	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:3:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CH3)(CCO)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CH3)(CCO)2	O(CC[6a]C)	118.8960	0.000	1	118.8960	0.000	1	118.8960	0.000	1	119.5913	0.524	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	O(CC[6a]C)	119.5370	0.000	1	119.5370	0.000	1	119.5370	0.000	1	119.5913	0.524	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:3:	3:	N[5]-3:C-4:O-1:	C[6a]-3:C-4:C-3:N-3:	C-3:	C(N[5]C[5]2)(CC[6a]CN)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CN)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	O(CN[5]C)	120.3410	0.000	1	120.3410	0.000	1	120.3410	0.000	1	119.5913	0.524	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:4:	3:	C[6a]-3:C-4:O-1:	C[5a]-3:C-4:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(CC[5a]CC)(O)	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5a]CC)(O)	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	O(CC[6a]C)	118.9590	0.000	1	118.9590	0.000	1	118.9590	0.000	1	120.8605	5.020	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:4:	3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:C-4:	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)	O(CN[5a]C)	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)	O(CN[5a]C)	122.6680	0.000	1	122.6680	0.000	1	122.7985	0.034	2	120.8605	5.020	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:4:	3:	N[5a]-3:C-4:O-1:	C[6a]-3:C-4:C-3:C-4:	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)	O(CN[5a]C)	C(N[5a]C[5a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	O(CN[5a]C)	122.9290	0.000	1	122.9290	0.000	1	122.7985	0.034	2	120.8605	5.020	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:3:4:	3:	N[6]-3:C-4:O-1:	N[6]-3:C-4:C-3:C-4:	C-3:	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	O(CN[6]C)	118.8860	0.000	1	118.8860	0.000	1	118.8860	0.000	1	120.8605	5.020	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5,6,6]C[5])(CCCH)(O)	C(CC[5]O)(CCHH)(CH3)(H)	O(CC[5]C)	C(C[5]C[5,6,6]C[5])(CCCH)(O)	C(CC[5]O)(CCHH)(CH3)(H)	O(CC[5]C)	121.9040	0.000	1	121.9040	0.000	1	121.3490	0.616	2	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5]2)(CCCH)(O)	C(CC[5]O)(CCHO)(CH3)(H)	O(CC[5]C)	C(C[5]C[5]2)(CCCH)(O)	C(CC[5]O)(CCHO)(CH3)(H)	O(CC[5]C)	120.7940	0.000	1	120.7940	0.000	1	121.3490	0.616	2	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5a]C[5a]2)(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	O(CC[5a]C)	120.7915	1.918	2	120.7915	3.680	2	122.0168	4.963	6	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	O(CC[5a]C)	120.8500	1.987	2	120.8500	3.948	2	122.0168	4.963	6	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5a]N[5a]S[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CCCH)(O)	C(CC[5a]O)(CH3)2(H)	O(CC[5a]C)	124.4090	0.122	2	124.4090	0.015	2	122.0168	4.963	6	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	O(CC[6]C)	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	O(CC[6]C)	117.4130	0.834	5	117.4130	0.695	5	116.4662	1.384	14	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	O(CC[6]C)	C(C[6]C[6]2)(CCCH)(O)	C(CC[6]O)(CH3)2(H)	O(CC[6]C)	115.9402	1.015	9	115.9402	1.029	9	116.4662	1.384	14	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:Br-1:	C-3:	C(C[6a]C[6a]2)(CBrCC)(O)	C(CC[6a]O)(CH3)2(Br)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCC)(O)	C(CC[6a]O)(CH3)2(Br)	O(CC[6a]C)	118.0510	0.000	1	118.0510	0.000	1	118.0510	0.000	1	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	O(CC[6a]C)	118.4973	0.160	3	118.4973	0.026	3	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)	C(C[6a]C[5,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)	118.1610	0.343	3	118.1610	0.118	3	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6,6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)	C(C[6a]C[6,6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)	120.0160	0.000	1	120.0160	0.000	1	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)	C(C[6a]C[6,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)	116.5710	1.032	2	116.5710	1.066	2	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	O(CC[6a]C)	118.6413	2.741	3	118.6413	7.515	3	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)	121.4810	0.000	1	121.4810	0.000	1	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CCHH)(H)	O(CC[6a]C)	119.3150	0.403	2	119.3150	0.162	2	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CCHN)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CCHN)(H)	O(CC[6a]C)	118.0640	0.000	1	118.0640	0.000	1	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCCH)(CH3)(H)	O(CC[6a]C)	119.3922	0.735	6	119.3922	0.541	6	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CH3)(H)	O(CC[6a]C)	118.7013	0.753	7	118.7013	0.567	7	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CHHS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHH)(CHHS)(H)	O(CC[6a]C)	118.7820	0.000	1	118.7820	0.000	1	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHN)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHN)(CH3)(H)	O(CC[6a]C)	120.9160	0.000	1	120.9160	0.000	1	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHO)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CCHO)(CH3)(H)	O(CC[6a]C)	120.0680	0.000	1	120.0680	0.000	1	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)	118.5056	2.151	7	118.5056	4.628	7	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CHHN)(CC3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CHHN)(CC3)(H)	O(CC[6a]C)	119.2720	0.000	1	119.2720	0.000	1	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CHHO)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CHHO)(CH3)(H)	O(CC[6a]C)	117.9830	0.000	1	117.9830	0.000	1	118.8062	2.036	41	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:N-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CHHO)(NCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(CHHO)(NCHH)(H)	O(CC[6a]C)	119.7660	0.000	1	119.7660	0.000	1	119.7660	0.000	1	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NCHH)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NCHH)(CH3)(H)	O(CC[6a]C)	119.2253	0.522	18	119.2253	0.273	18	119.1854	0.288	19	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	C-3:N-4:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NHHO)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]O)(NHHO)(CH3)(H)	O(CC[6a]C)	118.4660	0.000	1	118.4660	0.000	1	119.1854	0.288	19	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCCH)(CCHO)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCCH)(CCHO)(H)	O(CN[5]C)	122.9060	0.420	2	122.9060	0.176	2	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCCO)(CH3)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCCO)(CH3)(H)	O(CN[5]C)	123.0180	1.093	2	123.0180	1.195	2	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CCHO)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CCHO)(H)	O(CN[5]C)	121.7460	0.058	2	121.7460	0.003	2	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	O(CN[5]C)	122.4210	0.000	1	122.4210	0.000	1	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	O(CN[5]C)	122.6510	0.000	1	122.6510	0.000	1	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5,6]O[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	O(CN[5]C)	C(N[5]C[5,6]O[5])(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	O(CN[5]C)	124.5860	0.000	1	124.5860	0.000	1	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHN)(CH3)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHN)(CH3)(H)	O(CN[5]C)	120.4130	0.000	1	120.4130	0.000	1	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CF3)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CN[5]O)(CCHO)(CF3)(H)	O(CN[5]C)	120.3575	0.199	2	120.3575	0.039	2	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCF)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCF)(CH3)(H)	O(CN[5]C)	121.9415	0.019	2	121.9415	0.000	2	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCH)2(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCH)2(H)	O(CN[5]C)	121.4270	0.000	1	121.4270	0.000	1	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCO)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCCO)(CH3)(H)	O(CN[5]C)	123.4680	0.000	1	123.4680	0.000	1	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHH)(CH3)(H)	O(CN[5]C)	121.5332	1.103	4	121.5332	1.216	4	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CH3)(H)	O(CN[5]C)	123.0845	0.924	10	123.0845	0.854	10	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CHHN)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCHO)(CHHN)(H)	O(CN[5]C)	121.0630	0.000	1	121.0630	0.000	1	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCl3)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CCl3)(CH3)(H)	O(CN[5]C)	122.0600	0.000	1	122.0600	0.000	1	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CH3)2(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CH3)2(H)	O(CN[5]C)	123.0392	0.337	5	123.0392	0.113	5	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CHHN)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CHHN)(CH3)(H)	O(CN[5]C)	122.9230	0.000	1	122.9230	0.000	1	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CHHS)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]O)(CHHS)(CH3)(H)	O(CN[5]C)	120.3605	0.671	4	120.3605	0.450	4	122.2516	1.560	42	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:C-4:N-4:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CH3)(NH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CN[5]O)(CH3)(NH3)(H)	O(CN[5]C)	120.7570	0.004	2	120.7570	0.000	2	120.7570	0.000	2	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[5]-3:C-4:O-1:	C-3:N-4:C-4:H-1:	C-3:	C(N[5]C[5,6]C[5])(CCHN)(O)	C(CN[5]O)(NCHH)(CH3)(H)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CCHN)(O)	C(CN[5]O)(NCHH)(CH3)(H)	O(CN[5]C)	119.5223	0.550	3	119.5223	0.303	3	119.5223	0.303	3	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCCO)(CH3)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCCO)(CH3)(H)	O(CN[6]C)	120.7660	0.000	1	120.7660	0.000	1	120.4207	0.501	8	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHH)(CH3)(H)	O(CN[6]C)	120.2390	0.841	5	120.2390	0.708	5	120.4207	0.501	8	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHO)(CH3)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCCH)(O)	C(CN[6]O)(CCHO)(CH3)(H)	O(CN[6]C)	120.7025	0.483	2	120.7025	0.233	2	120.4207	0.501	8	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:1:	3:	N[6]-3:C-4:O-1:	C-3:N-4:C-4:H-1:	C-3:	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(NCHH)(CH3)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCHN)(O)	C(CN[6]O)(NCHH)(CH3)(H)	O(CN[6]C)	118.9290	0.000	1	118.9290	0.000	1	118.9290	0.000	1	119.9690	4.986	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:2:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:C-2:	C-3:	C(C[6a]C[6a]N[6a])(CC3)(O)	C(CC[6a]O)(CH3)2(CC)	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC3)(O)	C(CC[6a]O)(CH3)2(CC)	O(CC[6a]C)	119.9960	0.000	1	119.9960	0.000	1	119.9960	0.000	1	118.9273	3.306	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:2:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:O-2:	C-3:	C(C[6a]C[6a]2)(CCCO)(O)	C(CC[6a]O)(CCCH)(CH3)(OH)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCO)(O)	C(CC[6a]O)(CCCH)(CH3)(OH)	O(CC[6a]C)	120.8630	0.000	1	120.8630	0.000	1	120.8630	0.000	1	118.9273	3.306	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:2:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:O-2:	C-3:	C(N[5]C[5]2)(CCCO)(O)	C(CN[5]O)(CH3)2(OC)	O(CN[5]C)	C(N[5]C[5]2)(CCCO)(O)	C(CN[5]O)(CH3)2(OC)	O(CN[5]C)	117.4250	0.718	2	117.4250	0.516	2	117.4250	0.516	2	118.9273	3.306	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:3:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:C-3:	C-3:	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CH3)2(COO)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CH3)2(COO)	O(CC[6a]C)	119.7906	0.214	5	119.7906	0.046	5	119.7906	0.046	5	120.8191	1.532	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:3:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:N-3:	C-3:	C(C[6a]C[6a]2)(CCCN)(O)	C(CC[6a]O)(CH3)2(NHO)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCN)(O)	C(CC[6a]O)(CH3)2(NHO)	O(CC[6a]C)	119.3970	0.000	1	119.3970	0.000	1	119.3970	0.000	1	120.8191	1.532	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:3:	3:	N-3:C-4:O-1:	N-3:C-4:C-4:C-3:	C-3:	C(NC[6]H)(CCCN)(O)	C(NC[6a]C)(CH3)2(CNO)	O(CCN)	C(NC[6]H)(CCCN)(O)	C(NC[6a]C)(CH3)2(CNO)	O(CCN)	120.0560	0.000	1	120.0560	0.000	1	121.4993	0.999	16	120.8191	1.532	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:3:	3:	N-3:C-4:O-1:	N-3:C-4:C-4:C-3:	C-3:	C(NC[6]H)(CCCN)(O)	C(NC[6a]H)(CCHH)(CH3)(CNO)	O(CCN)	C(NC[6]H)(CCCN)(O)	C(NC[6a]H)(CCHH)(CH3)(CNO)	O(CCN)	119.9310	0.000	1	119.9310	0.000	1	121.4993	0.999	16	120.8191	1.532	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:3:	3:	N-3:C-4:O-1:	N-3:C-4:C-4:C-3:	C-3:	C(NC[6a]Co)(CCCN)(O)	C(NCoC)(CH3)2(CNO)	O(CCN)	C(NC[6a]Co)(CCCN)(O)	C(NCoC)(CH3)2(CNO)	O(CCN)	121.8822	0.274	4	121.8822	0.075	4	121.4993	0.999	16	120.8191	1.532	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:3:	3:	N-3:C-4:O-1:	N-3:C-4:C-4:C-3:	C-3:	C(NC[6a]Cr)(CCCN)(O)	C(NCrC)(CH3)2(CNO)	O(CCN)	C(NC[6a]Cr)(CCCN)(O)	C(NCrC)(CH3)2(CNO)	O(CCN)	121.9425	0.224	2	121.9425	0.050	2	121.4993	0.999	16	120.8191	1.532	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:3:	3:	N-3:C-4:O-1:	N-3:C-4:C-4:C-3:	C-3:	C(NC[6a]Fe)(CCCN)(O)	C(NFeC)(CH3)2(CNO)	O(CCN)	C(NC[6a]Fe)(CCCN)(O)	C(NFeC)(CH3)2(CNO)	O(CCN)	121.1902	0.925	6	121.1902	0.855	6	121.4993	0.999	16	120.8191	1.532	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:3:	3:	N-3:C-4:O-1:	N-3:C-4:C-4:C-3:	C-3:	C(NC[6a]Mn)(CCCN)(O)	C(NMnC)(CH3)2(CNO)	O(CCN)	C(NC[6a]Mn)(CCCN)(O)	C(NMnC)(CH3)2(CNO)	O(CCN)	122.7235	1.159	2	122.7235	1.343	2	121.4993	0.999	16	120.8191	1.532	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:3:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:N-3:	C-3:	C(N[5]C[5]2)(CCCN)(O)	C(CN[5]O)(CH3)2(NCH)	O(CN[5]C)	C(N[5]C[5]2)(CCCN)(O)	C(CN[5]O)(CH3)2(NCH)	O(CN[5]C)	119.3793	0.576	3	119.3793	0.332	3	119.3793	0.332	3	120.8191	1.532	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5,6a]N[5])(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	C(C[5]C[5,6a]N[5])(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	123.2540	0.000	1	123.2540	0.000	1	123.2540	0.000	1	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5a]C[5a,6]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	O(CC[5a]C)	C(C[5a]C[5a,6]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	O(CC[5a]C)	120.7880	0.000	1	120.7880	0.000	1	120.0359	2.087	11	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	O(CC[5a]C)	119.4705	1.604	6	119.4705	2.571	6	120.0359	2.087	11	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5a]C[5a]2)(CC3)(O)	C(CC[5a]O)(CH3)3	O(CC[5a]C)	C(C[5a]C[5a]2)(CC3)(O)	C(CC[5a]O)(CH3)3	O(CC[5a]C)	119.7430	0.095	2	119.7430	0.009	2	120.0359	2.087	11	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	O(CC[5a]C)	121.3760	0.000	1	121.3760	0.000	1	120.0359	2.087	11	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5a]C[5a]O[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC3)(O)	C(CC[5a]O)(CH3)3	O(CC[5a]C)	121.9220	0.000	1	121.9220	0.000	1	120.0359	2.087	11	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]C[6]2)(CC3)(O)	C(CC[6]O)(CH3)3	O(CC[6]C)	C(C[6]C[6]2)(CC3)(O)	C(CC[6]O)(CH3)3	O(CC[6]C)	116.8990	0.000	1	116.8990	0.000	1	116.8990	0.000	1	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6a]C[5a,6a]C[6a])(CC3)(O)	C(CC[6a]O)(CH3)3	O(CC[6a]C)	C(C[6a]C[5a,6a]C[6a])(CC3)(O)	C(CC[6a]O)(CH3)3	O(CC[6a]C)	121.4435	0.756	2	121.4435	0.571	2	119.7216	2.530	12	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6a]C[6a,6a]C[6a])(CC3)(O)	C(CC[6a]O)(CH3)3	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CC3)(O)	C(CC[6a]O)(CH3)3	O(CC[6a]C)	119.5677	0.987	4	119.5677	0.975	4	119.7216	2.530	12	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CCHH)3	O(CC[6a]C)	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CCHH)3	O(CC[6a]C)	120.2793	1.603	3	120.2793	2.569	3	119.7216	2.530	12	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CH3)3	O(CC[6a]C)	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)(CH3)3	O(CC[6a]C)	118.2210	1.655	3	118.2210	2.739	3	119.7216	2.530	12	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(N[5]C[5,5]N[5])(CC3)(O)	C(CN[5]O)(CH3)3	O(CN[5]C)	C(N[5]C[5,5]N[5])(CC3)(O)	C(CN[5]O)(CH3)3	O(CN[5]C)	123.3900	0.000	1	123.3900	0.000	1	119.9223	0.946	33	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(N[5]C[5,6a]C[5])(CC3)(O)	C(CN[5]O)(CH3)3	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC3)(O)	C(CN[5]O)(CH3)3	O(CN[5]C)	119.8076	0.626	7	119.8076	0.392	7	119.9223	0.946	33	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	N[5]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(N[5]C[5]2)(CC3)(O)	C(CN[5]O)(CH3)3	O(CN[5]C)	C(N[5]C[5]2)(CC3)(O)	C(CN[5]O)(CH3)3	O(CN[5]C)	119.8157	0.804	25	119.8157	0.646	25	119.9223	0.946	33	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	N[5a]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	C(CN[5a]O)(CH3)3	O(CN[5a]C)	121.9694	1.169	9	121.9694	1.367	9	121.9694	1.367	9	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(N[6]C[6]2)(CC3)(O)	C(CN[6]O)(CH3)3	O(CN[6]C)	C(N[6]C[6]2)(CC3)(O)	C(CN[6]O)(CH3)3	O(CN[6]C)	120.9870	0.000	1	120.9870	0.000	1	121.5705	0.681	2	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	3:4:4:4:	3:	N[6]-3:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(N[6]C[6]N[6])(CC3)(O)	C(CN[6]O)(CH3)3	O(CN[6]C)	C(N[6]C[6]N[6])(CC3)(O)	C(CN[6]O)(CH3)3	O(CN[6]C)	122.1540	0.000	1	122.1540	0.000	1	121.5705	0.681	2	120.2248	2.181	69	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:2:3:1:	3:	N-3:C-4:O-1:	C-4:S-2:C-3:H-1:	C-3:	C(NC[6a]C)(CCHS)(O)	C(CC[6a]CH)(SC[6a])(CNO)(H)	O(CCN)	C(NC[6a]C)(CCHS)(O)	C(CC[6a]CH)(SC[6a])(CNO)(H)	O(CCN)	120.7960	0.000	1	120.7960	0.000	1	120.6135	0.067	2	120.6135	0.067	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:2:3:1:	3:	N-3:C-4:O-1:	C-4:S-2:C-3:H-1:	C-3:	C(NC[6a]C)(CCHS)(O)	C(CC[6a]HN)(SC[6a])(CNO)(H)	O(CCN)	C(NC[6a]C)(CCHS)(O)	C(CC[6a]HN)(SC[6a])(CNO)(H)	O(CCN)	120.4310	0.000	1	120.4310	0.000	1	120.6135	0.067	2	120.6135	0.067	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	122.5137	3.202	3	122.5137	10.254	3	121.0434	6.643	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]C)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	C(CC[5]C)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	118.2590	0.000	1	118.2590	0.000	1	121.0434	6.643	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]C)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CC[5]C)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	120.0000	0.000	1	120.0000	0.000	1	121.0434	6.643	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5a]C)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CC[5a]C)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	121.2900	0.701	2	121.2900	0.492	2	121.0434	6.643	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]C)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CC[6]C)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	119.1835	0.218	2	119.1835	0.048	2	121.0434	6.643	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]H)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[6]H)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	121.0120	0.000	1	121.0120	0.000	1	121.0434	6.643	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]N)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[6a]N)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	122.5260	0.000	1	122.5260	0.000	1	121.0434	6.643	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]N)(CCHH)(O)	C(CC[5a]CH)(CCO)(H)2	O(CCC)	C(CC[6a]N)(CCHH)(O)	C(CC[5a]CH)(CCO)(H)2	O(CCC)	122.8250	0.000	1	122.8250	0.000	1	121.0434	6.643	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]O)(CCHH)(O)	C(CC3)(CCO)(H)2	O(CCC)	C(CC[6a]O)(CCHH)(O)	C(CC3)(CCO)(H)2	O(CCC)	125.0730	0.000	1	125.0730	0.000	1	121.0434	6.643	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CN[4]C)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CN[4]C)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	116.4240	0.000	1	116.4240	0.000	1	121.0434	6.643	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]N[5]2)(CCHH)(O)	C(CC[5a]CH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]N[5]2)(CCHH)(O)	C(CC[5a]CH)(CC[5]O)(H)2	O(CC[5]C)	122.2650	0.000	1	122.2650	0.000	1	123.0880	1.839	3	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]N[5]2)(CCHH)(O)	C(CC[6a]HH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]N[5]2)(CCHH)(O)	C(CC[6a]HH)(CC[5]O)(H)2	O(CC[5]C)	122.3460	0.000	1	122.3460	0.000	1	123.0880	1.839	3	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]N[5]2)(CCHH)(O)	C(CC[6a]IrH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]N[5]2)(CCHH)(O)	C(CC[6a]IrH)(CC[5]O)(H)2	O(CC[5]C)	124.6530	0.000	1	124.6530	0.000	1	123.0880	1.839	3	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5]-3:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2)(CHHP)(O)	C(PC[6a]3)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2)(CHHP)(O)	C(PC[6a]3)(CC[5]O)(H)2	O(CC[5]C)	119.0170	0.000	1	119.0170	0.000	1	119.0170	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	O(CC[5a]C)	120.7370	0.175	2	120.7370	0.031	2	120.3180	0.804	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	O(CC[5a]C)	120.8150	0.000	1	120.8150	0.000	1	120.3180	0.804	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	O(CC[5a]C)	118.9830	0.000	1	118.9830	0.000	1	120.3180	0.804	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:Cl-1:Cl-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	O(CC[5a]C)	118.4325	0.556	2	118.4325	0.310	2	117.0134	1.759	5	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:Cl-1:Cl-1:	C-3:	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(CC[6a]HO)(CC[5a]O)(Cl)2	O(CC[5a]C)	116.0673	0.077	3	116.0673	0.006	3	117.0134	1.759	5	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(C[5a]N[5a]2)(CClCH)(O)	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	O(CC[5a]C)	C(C[5a]N[5a]2)(CClCH)(O)	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	O(CC[5a]C)	121.0560	0.000	1	121.0560	0.000	1	121.0560	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5]HH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[5]HH)(CC[5a]O)(H)2	O(CC[5a]C)	119.9330	0.014	2	119.9330	0.000	2	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]HH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]HH)(CC[5a]O)(H)2	O(CC[5a]C)	120.3778	0.697	5	120.3778	0.485	5	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5]HH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5]HH)(CC[5a]O)(H)2	O(CC[5a]C)	120.7390	0.000	1	120.7390	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[6]HO)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[6]HO)(CC[5a]O)(H)2	O(CC[5a]C)	122.3050	0.000	1	122.3050	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[6a]HO)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C(CC[6a]HO)(CC[5a]O)(H)2	O(CC[5a]C)	121.0890	0.000	1	121.0890	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	O(CC[5a]C)	121.5750	0.000	1	121.5750	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]HS)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[5a]HS)(CC[5a]O)(H)2	O(CC[5a]C)	121.5320	0.000	1	121.5320	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	O(CC[5a]C)	121.8256	0.386	9	121.8256	0.149	9	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CN[6]HH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C(CN[6]HH)(CC[5a]O)(H)2	O(CC[5a]C)	120.2550	0.000	1	120.2550	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5]CH)(CC[5a]O)(H)2	O(CC[5a]C)	123.2150	0.325	2	123.2150	0.106	2	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]CH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]CH)(CC[5a]O)(H)2	O(CC[5a]C)	122.6640	0.512	2	122.6640	0.262	2	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	O(CC[5a]C)	122.2625	0.786	2	122.2625	0.617	2	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[6a]H)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]C[6a]H)(CC[5a]O)(H)2	O(CC[5a]C)	121.0500	0.000	1	121.0500	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]HN)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[5a]HN)(CC[5a]O)(H)2	O(CC[5a]C)	121.8880	0.325	2	121.8880	0.106	2	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6]CH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6]CH)(CC[5a]O)(H)2	O(CC[5a]C)	123.3220	0.000	1	123.3220	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CC)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CC)(CC[5a]O)(H)2	O(CC[5a]C)	123.0140	0.000	1	123.0140	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	O(CC[5a]C)	122.6132	1.172	5	122.6132	1.374	5	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[5a]O)(H)2	O(CC[5a]C)	122.7790	0.000	1	122.7790	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[5a]O)(H)2	O(CC[5a]C)	121.6930	0.000	1	121.6930	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]S[5a])(CCHH)(O)	C(CC[6a]CC)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CCHH)(O)	C(CC[6a]CC)(CC[5a]O)(H)2	O(CC[5a]C)	123.5760	0.085	2	123.5760	0.007	2	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5a]N[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CCHH)(O)	C(CC[6a]CH)(CC[5a]O)(H)2	O(CC[5a]C)	123.2200	0.000	1	123.2200	0.000	1	121.8845	1.281	43	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	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	O(CC[5a]C)	C(C[5a]C[5a]2)(CC[5]HH)(O)	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	O(CC[5a]C)	121.4000	0.443	2	121.4000	0.196	2	121.3499	0.432	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	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	O(CC[5a]C)	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	O(CC[5a]C)	121.2500	0.000	1	121.2500	0.000	1	121.3499	0.432	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	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	O(CC[5a]C)	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	O(CC[5a]C)	121.4690	0.000	1	121.4690	0.000	1	121.3499	0.432	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5]2C)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5]2C)(CC[5a]O)(H)2	O(CC[5a]C)	120.4130	0.000	1	120.4130	0.000	1	121.3499	0.432	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	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	O(CC[5a]C)	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	O(CC[5a]C)	122.5180	0.000	1	122.5180	0.000	1	121.3499	0.432	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	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	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]N[5]O[5]H)(CC[5a]O)(H)2	O(CC[5a]C)	120.9990	0.000	1	120.9990	0.000	1	121.3499	0.432	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:Br-1:H-1:	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)	O(CC[5a]C)	C(C[5a]C[5a]2)(CC[6]BrH)(O)	C(C[6]C[6]O[6]H)(CC[5a]O)(Br)(H)	O(CC[5a]C)	119.9935	0.220	2	119.9935	0.048	2	119.9935	0.048	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	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	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	O(CC[5a]C)	119.7820	0.000	1	119.7820	0.000	1	121.3595	2.597	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	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	O(CC[5a]C)	C(C[5a]C[5a]2)(CC[6]HH)(O)	C(C[6]C[6,6]C[6]C)(CC[5a]O)(H)2	O(CC[5a]C)	122.7095	0.592	2	122.7095	0.350	2	121.3595	2.597	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	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	O(CC[5a]C)	C(C[5a]C[5a]2)(CC[6]HH)(O)	C(C[6]C[6,6]C[6]H)(CC[5a]O)(H)2	O(CC[5a]C)	120.8010	0.000	1	120.8010	0.000	1	121.3595	2.597	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	O(CC[5a]C)	122.8140	0.000	1	122.8140	0.000	1	121.3595	2.597	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5a]O)(H)2	O(CC[5a]C)	119.3410	0.000	1	119.3410	0.000	1	121.3595	2.597	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	O(CC[5a]C)	117.2540	0.000	1	117.2540	0.000	1	119.0242	2.714	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]O[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	O(CC[5a]C)	121.1000	0.000	1	121.1000	0.000	1	119.0242	2.714	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CHHS)(O)	C(SC[6a]OO)(CC[5a]O)(H)2	O(CC[5a]C)	118.9477	1.426	4	118.9477	2.034	4	119.0242	2.714	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[5,6]C[6])(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	O(CC[6]C)	119.2470	0.000	1	119.2470	0.000	1	119.3897	4.743	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]HH)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]HH)(CC[6]O)(H)2	O(CC[6]C)	118.7620	0.000	1	118.7620	0.000	1	119.3897	4.743	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2)(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	O(CC[6]C)	117.4710	2.038	2	117.4710	4.153	2	119.3897	4.743	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]N[6])(CCHH)(O)	C(CC[6a]C[6]H)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]N[6])(CCHH)(O)	C(CC[6a]C[6]H)(CC[6]O)(H)2	O(CC[6]C)	121.6935	1.081	2	121.6935	1.169	2	119.3897	4.743	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]N[6])(CC[5]HH)(O)	C(C[5]C[5]2Mn)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]N[6])(CC[5]HH)(O)	C(C[5]C[5]2Mn)(CC[6]O)(H)2	O(CC[6]C)	122.8480	0.000	1	122.8480	0.000	1	122.8480	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	B-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBHH)(O)	C(BC[5]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CBHH)(O)	C(BC[5]HH)(CC[6a]O)(H)2	O(CC[6a]C)	122.3330	0.000	1	122.3330	0.000	1	122.3330	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Br-1:Br-1:	C-3:	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]HO)(CC[6a]O)(Br)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]HO)(CC[6a]O)(Br)2	O(CC[6a]C)	116.2260	0.000	1	116.2260	0.000	1	117.1115	1.568	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Br-1:Br-1:	C-3:	C(C[6a]C[6a]2)(CBr2C)(O)	C(CN[5a]HH)(CC[6a]O)(Br)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CBr2C)(O)	C(CN[5a]HH)(CC[6a]O)(Br)2	O(CC[6a]C)	117.9970	0.000	1	117.9970	0.000	1	117.1115	1.568	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	O(CC[6a]C)	119.7420	0.000	1	119.7420	0.000	1	119.3480	0.574	26	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	O(CC[6a]C)	119.4449	0.887	15	119.4449	0.786	15	119.3480	0.574	26	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]HN)(CC[6a]O)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]HN)(CC[6a]O)(Br)(H)	O(CC[6a]C)	118.6580	0.000	1	118.6580	0.000	1	119.3480	0.574	26	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	O(CC[6a]C)	119.1979	0.633	7	119.1979	0.401	7	119.3480	0.574	26	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	O(CC[6a]C)	119.3370	0.000	1	119.3370	0.000	1	119.3480	0.574	26	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CBrCH)(O)	C(CN[5a]HH)(CC[6a]O)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CN[5a]HH)(CC[6a]O)(Br)(H)	O(CC[6a]C)	119.2530	0.000	1	119.2530	0.000	1	119.3480	0.574	26	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Cl-1:Cl-1:	C-3:	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[6a]HN)(CC[6a]O)(Cl)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[6a]HN)(CC[6a]O)(Cl)2	O(CC[6a]C)	117.6090	0.000	1	117.6090	0.000	1	116.5797	0.497	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Cl-1:Cl-1:	C-3:	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[6a]HO)(CC[6a]O)(Cl)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[6a]HO)(CC[6a]O)(Cl)2	O(CC[6a]C)	116.2367	0.197	3	116.2367	0.039	3	116.5797	0.497	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]HN)(CC[6a]O)(Cl)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]HN)(CC[6a]O)(Cl)(H)	O(CC[6a]C)	118.4950	0.000	1	118.4950	0.000	1	118.9980	0.506	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CClCH)(O)	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	O(CC[6a]C)	119.5010	0.000	1	119.5010	0.000	1	118.9980	0.506	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(C[6a]C[6a]2)(CCFF)(O)	C(CC[6a]CH)(CC[6a]O)(F)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCFF)(O)	C(CC[6a]CH)(CC[6a]O)(F)2	O(CC[6a]C)	116.9490	0.000	1	116.9490	0.000	1	116.1197	2.726	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(C[6a]C[6a]2)(CCFF)(O)	C(CC[6a]HN)(CC[6a]O)(F)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCFF)(O)	C(CC[6a]HN)(CC[6a]O)(F)2	O(CC[6a]C)	115.8433	1.906	3	115.8433	3.631	3	116.1197	2.726	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]2O)(CC[6a]O)(F)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]2O)(CC[6a]O)(F)(H)	O(CC[6a]C)	120.0710	0.000	1	120.0710	0.000	1	120.0710	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[5]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[5]HH)(CC[6a]O)(H)2	O(CC[6a]C)	118.1820	0.000	1	118.1820	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[6]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CCHH)(O)	C(CC[6]HH)(CC[6a]O)(H)2	O(CC[6a]C)	122.9150	0.000	1	122.9150	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5,5]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5,5]HH)(CC[6a]O)(H)2	O(CC[6a]C)	120.5150	0.000	1	120.5150	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5,6]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5,6]HH)(CC[6a]O)(H)2	O(CC[6a]C)	121.0185	0.098	2	121.0185	0.010	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]CH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]CH)(CC[6a]O)(H)2	O(CC[6a]C)	121.3447	1.083	12	121.3447	1.172	12	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HH)(CC[6a]O)(H)2	O(CC[6a]C)	120.4853	0.333	6	120.4853	0.111	6	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HO)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HO)(CC[6a]O)(H)2	O(CC[6a]C)	120.8250	0.437	2	120.8250	0.191	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HP)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HP)(CC[6a]O)(H)2	O(CC[6a]C)	121.2540	0.000	1	121.2540	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HS)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HS)(CC[6a]O)(H)2	O(CC[6a]C)	120.6930	0.211	2	120.6930	0.044	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]CH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]CH)(CC[6a]O)(H)2	O(CC[6a]C)	120.9331	0.635	8	120.9331	0.403	8	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.8605	0.381	2	121.8605	0.145	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]N[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[5a]N[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.4380	0.000	1	120.4380	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]2H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]2H)(CC[6a]O)(H)2	O(CC[6a]C)	120.9210	0.000	1	120.9210	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HH)(CC[6a]O)(H)2	O(CC[6a]C)	120.0070	1.328	18	120.0070	1.763	18	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HO)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HO)(CC[6a]O)(H)2	O(CC[6a]C)	120.8380	0.000	1	120.8380	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HP)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6]HP)(CC[6a]O)(H)2	O(CC[6a]C)	121.1740	0.245	2	121.1740	0.060	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]2H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]2H)(CC[6a]O)(H)2	O(CC[6a]C)	120.6276	0.821	5	120.6276	0.674	5	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CC)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CC)(CC[6a]O)(H)2	O(CC[6a]C)	120.3033	0.117	3	120.3033	0.014	3	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	O(CC[6a]C)	120.7982	0.782	65	120.7982	0.612	65	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CO)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CO)(CC[6a]O)(H)2	O(CC[6a]C)	118.1630	0.000	1	118.1630	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CP)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]CP)(CC[6a]O)(H)2	O(CC[6a]C)	122.2570	0.000	1	122.2570	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.6875	0.498	13	120.6875	0.248	13	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.9155	0.484	13	120.9155	0.235	13	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HH)(CC[6a]O)(H)2	O(CC[6a]C)	119.3354	1.467	14	119.3354	2.153	14	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HN)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HN)(CC[6a]O)(H)2	O(CC[6a]C)	120.4790	0.728	7	120.4790	0.530	7	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HO)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HO)(CC[6a]O)(H)2	O(CC[6a]C)	120.6347	1.296	7	120.6347	1.681	7	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HP)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HP)(CC[6a]O)(H)2	O(CC[6a]C)	121.0299	0.815	24	121.0299	0.663	24	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HS)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HS)(CC[6a]O)(H)2	O(CC[6a]C)	121.3785	0.036	2	121.3785	0.001	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.6596	0.525	19	120.6596	0.275	19	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]N[5a]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]N[5a]H)(CC[6a]O)(H)2	O(CC[6a]C)	119.3905	0.448	2	119.3905	0.200	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]N[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]N[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.8470	0.000	1	120.8470	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5]CH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5]CH)(CC[6a]O)(H)2	O(CC[6a]C)	118.7970	0.345	2	118.7970	0.119	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5]HH)(CC[6a]O)(H)2	O(CC[6a]C)	120.2077	0.384	15	120.2077	0.147	15	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]CH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]CH)(CC[6a]O)(H)2	O(CC[6a]C)	120.6585	0.180	2	120.6585	0.033	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[5a]HH)(CC[6a]O)(H)2	O(CC[6a]C)	120.5595	0.727	36	120.5595	0.529	36	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[6]HH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(O)	C(CN[6]HH)(CC[6a]O)(H)2	O(CC[6a]C)	119.4145	0.774	6	119.4145	0.599	6	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[5a]CC)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[5a]CC)(CC[6a]O)(H)2	O(CC[6a]C)	124.1690	0.000	1	124.1690	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[5a]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[5a]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.3760	0.000	1	121.3760	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	O(CC[6a]C)	122.7200	0.000	1	122.7200	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]CC)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]CC)(CC[6a]O)(H)2	O(CC[6a]C)	124.1405	1.961	2	124.1405	3.845	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]CH)(CC[6a]O)(H)2	O(CC[6a]C)	121.6384	0.211	12	121.6384	0.045	12	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.1755	0.457	2	121.1755	0.209	2	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]HN)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CCHH)(O)	C(CC[6a]HN)(CC[6a]O)(H)2	O(CC[6a]C)	120.8060	0.000	1	120.8060	0.000	1	120.6777	1.039	319	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:O-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]CH)(CC[6a]O)(H)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]CH)(CC[6a]O)(H)(O)	O(CC[6a]C)	115.6420	0.000	1	115.6420	0.000	1	116.6145	0.445	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:O-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]HN)(CC[6a]O)(H)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]HN)(CC[6a]O)(H)(O)	O(CC[6a]C)	116.9387	0.193	3	116.9387	0.037	3	116.6145	0.445	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[3,5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[3,5]HH)(O)	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[3,5]HH)(O)	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]O)(H)2	O(CC[6a]C)	121.8290	0.000	1	121.8290	0.000	1	121.8290	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[3]HH)(O)	C(C[3]C[3]2H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[3]HH)(O)	C(C[3]C[3]2H)(CC[6a]O)(H)2	O(CC[6a]C)	120.9040	0.000	1	120.9040	0.000	1	120.9040	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[3x4]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[3x4]HH)(O)	C(C[3x4]C[4,4]3)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[3x4]HH)(O)	C(C[3x4]C[4,4]3)(CC[6a]O)(H)2	O(CC[6a]C)	121.0500	0.000	1	121.0500	0.000	1	121.0500	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[3x6]HH)(O)	C(C[3x6]C[6,6]3)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[3x6]HH)(O)	C(C[3x6]C[6,6]3)(CC[6a]O)(H)2	O(CC[6a]C)	120.9403	1.845	14	120.9403	3.404	14	120.9403	3.404	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	C(C[5,5]C[3x5]C[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	C(C[5,5]C[3x5]C[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	118.2300	0.000	1	118.2300	0.000	1	119.4557	1.556	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	C(C[5,5]C[5,5,6]C[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	C(C[5,5]C[5,5,6]C[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	119.2015	0.173	2	119.2015	0.030	2	119.4557	1.556	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	C(C[5,5]C[5,6a]C[5,5]C[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	C(C[5,5]C[5,6a]C[5,5]C[5])(CC[6a]O)(H)2	O(CC[6a]C)	121.1900	0.000	1	121.1900	0.000	1	119.4557	1.556	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	O(CC[6a]C)	120.5035	0.520	2	120.5035	0.270	2	119.8805	1.169	8	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.0710	0.000	1	121.0710	0.000	1	119.8805	1.169	8	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,6]2O)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,6]2O)(CC[6a]O)(H)2	O(CC[6a]C)	118.4410	0.000	1	118.4410	0.000	1	119.8805	1.169	8	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	O(CC[6a]C)	119.6312	1.065	4	119.6312	1.133	4	119.8805	1.169	8	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:Br-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]BrH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]BrH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	O(CC[6a]C)	119.5400	0.000	1	119.5400	0.000	1	119.5400	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.5250	0.710	2	120.5250	0.504	2	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5]N[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5]N[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.8330	0.000	1	120.8330	0.000	1	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.6607	0.210	3	120.6607	0.044	3	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.2470	0.000	1	121.2470	0.000	1	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.5005	1.457	11	121.5005	2.122	11	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)2	O(CC[6a]C)	121.0408	0.848	4	121.0408	0.719	4	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]C[6])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]C[6])(CC[6a]O)(H)2	O(CC[6a]C)	120.9260	0.000	1	120.9260	0.000	1	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.5885	0.790	17	120.5885	0.623	17	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	O(CC[6a]C)	120.6777	0.911	13	120.6777	0.830	13	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(H)2	O(CC[6a]C)	120.6155	0.415	2	120.6155	0.172	2	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[6a]N[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[6a]N[5])(CC[6a]O)(H)2	O(CC[6a]C)	120.9520	0.000	1	120.9520	0.000	1	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(H)2	O(CC[6a]C)	120.9390	0.556	3	120.9390	0.309	3	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]N[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]N[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.3850	0.123	2	120.3850	0.015	2	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.1146	0.701	5	121.1146	0.491	5	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[6a]O)(H)2	O(CC[6a]C)	121.1067	0.615	12	121.1067	0.378	12	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.4419	0.678	7	120.4419	0.460	7	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]O[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]O[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	118.7000	0.000	1	118.7000	0.000	1	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(H)2	O(CC[6a]C)	120.5070	0.000	1	120.5070	0.000	1	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[6a]C[5]O[5])(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[6a]C[5]O[5])(CC[6a]O)(H)2	O(CC[6a]C)	120.7770	0.000	1	120.7770	0.000	1	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.7975	0.751	4	120.7975	0.564	4	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]N[5]O[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]N[5]O[5]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.0895	0.357	2	120.0895	0.128	2	120.8148	0.763	94	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6,6]HH)(O)	C(C[6,6]C[6,6]2H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6,6]HH)(O)	C(C[6,6]C[6,6]2H)(CC[6a]O)(H)2	O(CC[6a]C)	120.6835	0.276	2	120.6835	0.076	2	120.6835	0.076	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:F-1:F-1:	C-3:	C(C[6a]C[6a]2)(CC[6]FF)(O)	C(C[6]C[6]2C)(CC[6a]O)(F)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]FF)(O)	C(C[6]C[6]2C)(CC[6a]O)(F)2	O(CC[6a]C)	115.9420	0.000	1	115.9420	0.000	1	116.4795	0.578	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:F-1:F-1:	C-3:	C(C[6a]C[6a]2)(CC[6]FF)(O)	C(C[6]C[6]2H)(CC[6a]O)(F)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]FF)(O)	C(C[6]C[6]2H)(CC[6a]O)(F)2	O(CC[6a]C)	117.0170	0.000	1	117.0170	0.000	1	116.4795	0.578	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[5,6]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[5,6]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.1865	1.143	16	120.1865	1.307	16	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[5,6]O[6]C)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[5,6]O[6]C)(CC[6a]O)(H)2	O(CC[6a]C)	121.8110	0.216	2	121.8110	0.047	2	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[5a,6]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[5a,6]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.7070	0.000	1	121.7070	0.000	1	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6]2H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6]2H)(CC[6a]O)(H)2	O(CC[6a]C)	122.3370	0.000	1	122.3370	0.000	1	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.9327	0.269	4	121.9327	0.073	4	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]C[5,6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]C[5,6]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.9513	0.761	8	120.9513	0.579	8	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]C[6]C)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]C[6]C)(CC[6a]O)(H)2	O(CC[6a]C)	120.9480	0.586	3	120.9480	0.344	3	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.0114	0.870	22	121.0114	0.757	22	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]N[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]N[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.8860	0.329	5	120.8860	0.108	5	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2C)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2C)(CC[6a]O)(H)2	O(CC[6a]C)	121.4300	0.255	2	121.4300	0.065	2	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[6a]O)(H)2	O(CC[6a]C)	121.3221	0.710	15	121.3221	0.503	15	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]N[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]N[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.8130	0.528	4	120.8130	0.279	4	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.5537	0.831	15	120.5537	0.691	15	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]S[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]S[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	121.5883	0.153	3	121.5883	0.023	3	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]N[5,6]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]N[5,6]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	120.0440	0.000	1	120.0440	0.000	1	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]N[6,6]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]N[6,6]C[6]H)(CC[6a]O)(H)2	O(CC[6a]C)	119.8385	0.589	2	119.8385	0.347	2	120.9063	0.830	104	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:H-1:O-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HO)(O)	C(C[6]C[6]2H)(CC[6a]O)(H)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HO)(O)	C(C[6]C[6]2H)(CC[6a]O)(H)(O)	O(CC[6a]C)	117.5810	0.000	1	117.5810	0.000	1	117.5810	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2Co)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2Co)(CC[6a]O)(H)2	O(CC[6a]C)	120.1560	0.000	1	120.1560	0.000	1	119.8701	1.131	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2Fe)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2Fe)(CC[6a]O)(H)2	O(CC[6a]C)	119.2970	0.000	1	119.2970	0.000	1	119.8701	1.131	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2Mo)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2Mo)(CC[6a]O)(H)2	O(CC[6a]C)	121.3150	0.000	1	121.3150	0.000	1	119.8701	1.131	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2O)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2O)(CC[6a]O)(H)2	O(CC[6a]C)	120.4563	1.657	3	120.4563	2.746	3	119.8701	1.131	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]3)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]3)(CC[6a]O)(H)2	O(CC[6a]C)	119.5056	0.812	8	119.5056	0.660	8	119.8701	1.131	14	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHS)(O)	C(SC[5a]OO)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHS)(O)	C(SC[5a]OO)(CC[6a]O)(H)2	O(CC[6a]C)	120.4260	0.000	1	120.4260	0.000	1	119.4108	2.215	12	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHS)(O)	C(SC[6a]OO)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHS)(O)	C(SC[6a]OO)(CC[6a]O)(H)2	O(CC[6a]C)	119.3185	1.525	11	119.3185	2.324	11	119.4108	2.215	12	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(NC[6a]C)(CBrCH)(O)	C(CC[6a]BrH)(CNO)(Br)(H)	O(CCN)	C(NC[6a]C)(CBrCH)(O)	C(CC[6a]BrH)(CNO)(Br)(H)	O(CCN)	119.0200	0.000	1	119.0200	0.000	1	119.0145	0.000	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(NC[6a]C)(CBrCH)(O)	C(CC[6a]HH)(CNO)(Br)(H)	O(CCN)	C(NC[6a]C)(CBrCH)(O)	C(CC[6a]HH)(CNO)(Br)(H)	O(CCN)	119.0090	0.000	1	119.0090	0.000	1	119.0145	0.000	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(NC[6]H)(CClCH)(O)	C(CCHH)(CNO)(Cl)(H)	O(CCN)	C(NC[6]H)(CClCH)(O)	C(CCHH)(CNO)(Cl)(H)	O(CCN)	121.2230	0.000	1	121.2230	0.000	1	121.2278	1.136	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(NC[6a]C)(CClCH)(O)	C(CC[6a]HO)(CNO)(Cl)(H)	O(CCN)	C(NC[6a]C)(CClCH)(O)	C(CC[6a]HO)(CNO)(Cl)(H)	O(CCN)	120.1590	0.000	1	120.1590	0.000	1	121.2278	1.136	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(NC[6a]H)(CClCH)(O)	C(CC[6a]BrH)(CNO)(Cl)(H)	O(CCN)	C(NC[6a]H)(CClCH)(O)	C(CC[6a]BrH)(CNO)(Cl)(H)	O(CCN)	121.7645	1.300	2	121.7645	1.691	2	121.2278	1.136	4	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(NC[6]H)(CCFF)(O)	C(CCFF)(CNO)(F)2	O(CCN)	C(NC[6]H)(CCFF)(O)	C(CCFF)(CNO)(F)2	O(CCN)	118.5475	0.679	4	118.5475	0.461	4	118.3154	0.449	8	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(NC[6a]H)(CCFF)(O)	C(CCFF)(CNO)(F)2	O(CCN)	C(NC[6a]H)(CCFF)(O)	C(CCFF)(CNO)(F)2	O(CCN)	117.8665	0.088	2	117.8665	0.008	2	118.3154	0.449	8	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(NC[6a]H)(CCFF)(O)	C(CF3)(CNO)(F)2	O(CCN)	C(NC[6a]H)(CCFF)(O)	C(CF3)(CNO)(F)2	O(CCN)	118.3000	1.063	2	118.3000	1.131	2	118.3154	0.449	8	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[5]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	120.3200	0.000	1	120.3200	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5]H)(CCHH)(O)	C(CCCH)(CNO)(H)2	O(CCN)	C(NC[5]H)(CCHH)(O)	C(CCCH)(CNO)(H)2	O(CCN)	121.5160	0.000	1	121.5160	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[5]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	121.8390	0.000	1	121.8390	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5]H)(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	C(NC[5]H)(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	121.6410	0.000	1	121.6410	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[5a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	122.2380	0.000	1	122.2380	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5a]C[6a])(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[5a]C[6a])(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	122.6600	0.000	1	122.6600	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5a]H)(CCHH)(O)	C(CCCH)(CNO)(H)2	O(CCN)	C(NC[5a]H)(CCHH)(O)	C(CCCH)(CNO)(H)2	O(CCN)	123.7405	1.300	4	123.7405	1.690	4	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[5a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	123.0011	1.344	7	123.0011	1.806	7	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5a]H)(CCHH)(O)	C(CC[6a]HH)(CNO)(H)2	O(CCN)	C(NC[5a]H)(CCHH)(O)	C(CC[6a]HH)(CNO)(H)2	O(CCN)	124.0770	0.031	2	124.0770	0.001	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(NC[5a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	123.3820	0.706	2	123.3820	0.498	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5a]S)(CCHH)(O)	C(CC[6a]CC)(CNO)(H)2	O(CCN)	C(NC[5a]S)(CCHH)(O)	C(CC[6a]CC)(CNO)(H)2	O(CCN)	122.8530	0.000	1	122.8530	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[5a]S)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	C(NC[5a]S)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	123.2200	0.000	1	123.2200	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]2)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[6]2)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	122.8808	0.622	8	122.8808	0.387	8	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[6]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	122.2968	1.907	4	122.2968	3.636	4	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]C)(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(NC[6]C)(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	123.9140	0.069	2	123.9140	0.005	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]C)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(NC[6]C)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	121.3040	0.000	1	121.3040	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[6]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	122.0960	0.991	14	122.0960	0.982	14	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CCHH)(O)	C(CCHN)(CNO)(H)2	O(CCN)	C(NC[6]H)(CCHH)(O)	C(CCHN)(CNO)(H)2	O(CCN)	120.4245	0.669	4	120.4245	0.448	4	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CCHH)(O)	C(CCHO)(CNO)(H)2	O(CCN)	C(NC[6]H)(CCHH)(O)	C(CCHO)(CNO)(H)2	O(CCN)	121.9110	0.000	1	121.9110	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	C(NC[6]H)(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	121.4140	0.000	2	121.4140	0.000	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CCHH)(O)	C(CC[6a]HH)(CNO)(H)2	O(CCN)	C(NC[6]H)(CCHH)(O)	C(CC[6a]HH)(CNO)(H)2	O(CCN)	122.1060	0.000	1	122.1060	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(NC[6]H)(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	122.7120	0.000	1	122.7120	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(NC[6]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	122.2520	0.000	1	122.2520	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]Pd)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(NC[6]Pd)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	123.2890	0.000	1	123.2890	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]2)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[6a]2)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	121.2195	1.432	2	121.2195	2.050	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]2)(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(NC[6a]2)(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	121.3585	0.965	6	121.3585	0.931	6	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	121.3188	1.107	10	121.3188	1.226	10	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CC[5a]HS)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CC[5a]HS)(CNO)(H)2	O(CCN)	121.9590	0.000	1	121.9590	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CC[6]CC)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CC[6]CC)(CNO)(H)2	O(CCN)	120.2580	0.000	1	120.2580	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CC[6]HH)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CC[6]HH)(CNO)(H)2	O(CCN)	120.3810	0.000	1	120.3810	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	122.2770	0.000	1	122.2770	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CC[6a]HH)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CC[6a]HH)(CNO)(H)2	O(CCN)	122.6371	1.112	7	122.6371	1.236	7	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CC[6a]HN)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CC[6a]HN)(CNO)(H)2	O(CCN)	120.5630	0.000	1	120.5630	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CC[6a]HO)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CC[6a]HO)(CNO)(H)2	O(CCN)	120.7290	0.000	1	120.7290	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	121.9210	0.000	1	121.9210	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	123.0430	1.250	6	123.0430	1.562	6	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CHHS)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CHHS)(CNO)(H)2	O(CCN)	122.6238	0.500	4	122.6238	0.250	4	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(O)	C(CHPP)(CNO)(H)2	O(CCN)	C(NC[6a]C)(CCHH)(O)	C(CHPP)(CNO)(H)2	O(CCN)	121.6120	0.000	1	121.6120	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C[6])(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[6a]C[6])(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	121.5935	0.410	4	121.5935	0.168	4	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]C[6])(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(NC[6a]C[6])(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	120.9594	0.846	5	120.9594	0.716	5	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Cu)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(NC[6a]Cu)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	118.5870	0.000	1	118.5870	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CB[5]CH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CB[5]CH)(CNO)(H)2	O(CCN)	122.1747	0.202	3	122.1747	0.041	3	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CBrHH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CBrHH)(CNO)(H)2	O(CCN)	121.2610	0.000	1	121.2610	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CC3)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CC3)(CNO)(H)2	O(CCN)	122.1370	0.278	6	122.1370	0.077	6	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CCCH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CCCH)(CNO)(H)2	O(CCN)	122.3995	1.025	2	122.3995	1.050	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CCCN)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CCCN)(CNO)(H)2	O(CCN)	121.7947	0.415	4	121.7947	0.173	4	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CCCO)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CCCO)(CNO)(H)2	O(CCN)	122.1860	0.000	1	122.1860	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	122.3307	0.709	159	122.3307	0.503	159	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CCHN)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CCHN)(CNO)(H)2	O(CCN)	122.3525	0.640	4	122.3525	0.409	4	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CC[5]CH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CC[5]CH)(CNO)(H)2	O(CCN)	123.4580	0.000	1	123.4580	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CC[5a]HH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CC[5a]HH)(CNO)(H)2	O(CCN)	121.7030	0.000	1	121.7030	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CC[6]HH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CC[6]HH)(CNO)(H)2	O(CCN)	121.4618	0.978	5	121.4618	0.957	5	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	122.1204	0.522	5	122.1204	0.272	5	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CClHH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CClHH)(CNO)(H)2	O(CCN)	122.3585	0.490	2	122.3585	0.240	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	122.7751	0.737	14	122.7751	0.543	14	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	122.1969	1.323	17	122.1969	1.750	17	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CHHS)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CHHS)(CNO)(H)2	O(CCN)	122.1420	0.744	2	122.1420	0.553	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CN[5]HH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CN[5]HH)(CNO)(H)2	O(CCN)	121.6635	0.336	4	121.6635	0.113	4	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CN[6]CH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CN[6]CH)(CNO)(H)2	O(CCN)	121.4610	0.000	1	121.4610	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CN[6]HH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CN[6]HH)(CNO)(H)2	O(CCN)	122.3000	0.000	1	122.3000	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(O)	C(CTeHH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CCHH)(O)	C(CTeHH)(CNO)(H)2	O(CCN)	120.9915	0.507	2	120.9915	0.257	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Pd)(CCHH)(O)	C(CC3)(CNO)(H)2	O(CCN)	C(NC[6a]Pd)(CCHH)(O)	C(CC3)(CNO)(H)2	O(CCN)	116.9390	0.000	1	116.9390	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Pd)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(NC[6a]Pd)(CCHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	117.8980	2.165	3	117.8980	4.685	3	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Pd)(CCHH)(O)	C(CC[6a]PdH)(CNO)(H)2	O(CCN)	C(NC[6a]Pd)(CCHH)(O)	C(CC[6a]PdH)(CNO)(H)2	O(CCN)	120.6515	0.889	2	120.6515	0.790	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Pd)(CCHH)(O)	C(CPdCH)(CNO)(H)2	O(CCN)	C(NC[6a]Pd)(CCHH)(O)	C(CPdCH)(CNO)(H)2	O(CCN)	122.0317	1.039	3	122.0317	1.080	3	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]S)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	C(NC[6a]S)(CCHH)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	123.8640	0.000	1	123.8640	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]S)(CCHH)(O)	C(CC[6a]HS)(CNO)(H)2	O(CCN)	C(NC[6a]S)(CCHH)(O)	C(CC[6a]HS)(CNO)(H)2	O(CCN)	123.2710	0.000	1	123.2710	0.000	1	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]S)(CCHH)(O)	C(CHHO)(CNO)(H)2	O(CCN)	C(NC[6a]S)(CCHH)(O)	C(CHHO)(CNO)(H)2	O(CCN)	122.6090	0.000	2	122.6090	0.000	2	122.1729	1.209	364	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Pt)(CC[6]HH)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	C(NC[6a]Pt)(CC[6]HH)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	117.6800	0.000	1	117.6800	0.000	1	117.6800	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Co)(CHHN)(O)	C(NCoCC)(CNO)(H)2	O(CCN)	C(NC[6a]Co)(CHHN)(O)	C(NCoCC)(CNO)(H)2	O(CCN)	118.7441	2.029	9	118.7441	4.117	9	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Cu)(CHHN)(O)	C(NCuCC)(CNO)(H)2	O(CCN)	C(NC[6a]Cu)(CHHN)(O)	C(NCuCC)(CNO)(H)2	O(CCN)	119.4120	0.129	2	119.4120	0.017	2	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Cu)(CHHN)(O)	C(NCuCH)(CNO)(H)2	O(CCN)	C(NC[6a]Cu)(CHHN)(O)	C(NCuCH)(CNO)(H)2	O(CCN)	118.3745	0.541	2	118.3745	0.293	2	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Fe)(CHHN)(O)	C(NFeCC)(CNO)(H)2	O(CCN)	C(NC[6a]Fe)(CHHN)(O)	C(NFeCC)(CNO)(H)2	O(CCN)	118.3995	1.245	6	118.3995	1.549	6	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHN)(O)	C(NCCH)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHN)(O)	C(NCCH)(CNO)(H)2	O(CCN)	120.9813	0.625	4	120.9813	0.391	4	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHN)(O)	C(NNiCC)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHN)(O)	C(NNiCC)(CNO)(H)2	O(CCN)	123.4440	0.000	1	123.4440	0.000	1	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHN)(O)	C(NReCC)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHN)(O)	C(NReCC)(CNO)(H)2	O(CCN)	122.5650	0.000	1	122.5650	0.000	1	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Mn)(CHHN)(O)	C(NMnCC)(CNO)(H)2	O(CCN)	C(NC[6a]Mn)(CHHN)(O)	C(NMnCC)(CNO)(H)2	O(CCN)	117.7943	1.557	6	117.7943	2.425	6	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Ni)(CHHN)(O)	C(NNiCC)(CNO)(H)2	O(CCN)	C(NC[6a]Ni)(CHHN)(O)	C(NNiCC)(CNO)(H)2	O(CCN)	120.6943	0.665	6	120.6943	0.442	6	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Ni)(CHHN)(O)	C(NNiCH)(CNO)(H)2	O(CCN)	C(NC[6a]Ni)(CHHN)(O)	C(NNiCH)(CNO)(H)2	O(CCN)	120.1227	1.184	3	120.1227	1.402	3	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Pd)(CHHN)(O)	C(NPdCC)(CNO)(H)2	O(CCN)	C(NC[6a]Pd)(CHHN)(O)	C(NPdCC)(CNO)(H)2	O(CCN)	119.9487	0.684	3	119.9487	0.468	3	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Zn)(CHHN)(O)	C(NZnCC)(CNO)(H)2	O(CCN)	C(NC[6a]Zn)(CHHN)(O)	C(NZnCC)(CNO)(H)2	O(CCN)	117.0343	0.526	7	117.0343	0.276	7	119.0997	3.529	50	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Ni)(CN[6]HH)(O)	C(N[6]C[6]2Ni)(CNO)(H)2	O(CCN)	C(NC[6a]Ni)(CN[6]HH)(O)	C(N[6]C[6]2Ni)(CNO)(H)2	O(CCN)	120.4077	0.242	3	120.4077	0.059	3	120.4077	0.059	3	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N-3:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CHHP)(O)	C(PO3)(CNO)(H)2	O(CCN)	C(NC[6a]H)(CHHP)(O)	C(PO3)(CNO)(H)2	O(CCN)	121.9887	1.128	3	121.9887	1.273	3	121.9887	1.273	3	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CClCH)(O)	C(CC[6]HN)(CN[5]O)(Cl)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CClCH)(O)	C(CC[6]HN)(CN[5]O)(Cl)(H)	O(CN[5]C)	123.1015	0.770	2	123.1015	0.593	2	122.1965	0.961	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CClCH)(O)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CClCH)(O)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	O(CN[5]C)	121.7440	0.765	4	121.7440	0.585	4	122.1965	0.961	6	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	O(CN[5]C)	123.3882	0.958	5	123.3882	0.918	5	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CC[5]HH)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CC[5]HH)(CN[5]O)(H)2	O(CN[5]C)	124.0190	0.000	1	124.0190	0.000	1	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CC[5a]CH)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CC[5a]CH)(CN[5]O)(H)2	O(CN[5]C)	121.2570	0.000	1	121.2570	0.000	1	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]B[5]H)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]B[5]H)(CN[5]O)(H)2	O(CN[5]C)	123.1170	0.453	4	123.1170	0.206	4	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]BrH)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]BrH)(CN[5]O)(H)2	O(CN[5]C)	123.1290	0.000	1	123.1290	0.000	1	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]CH)(CN[5]O)(H)2	O(CN[5]C)	122.9213	1.465	4	122.9213	2.148	4	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]CO)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]CO)(CN[5]O)(H)2	O(CN[5]C)	118.2340	0.000	2	118.2340	0.000	2	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]C[6]H)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]C[6]H)(CN[5]O)(H)2	O(CN[5]C)	121.7560	0.000	1	121.7560	0.000	1	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]HN)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]HN)(CN[5]O)(H)2	O(CN[5]C)	122.4580	0.276	2	122.4580	0.076	2	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]HS)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CC[6a]HS)(CN[5]O)(H)2	O(CN[5]C)	124.4090	0.000	1	124.4090	0.000	1	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]HH)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	C(CN[5]HH)(CN[5]O)(H)2	O(CN[5]C)	121.3320	0.000	1	121.3320	0.000	1	122.5383	2.871	23	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CC[5]HH)(O)	C(C[5]C[5]N[5]H)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CC[5]HH)(O)	C(C[5]C[5]N[5]H)(CN[5]O)(H)2	O(CN[5]C)	121.7395	0.496	2	121.7395	0.246	2	121.7395	0.246	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5,5,6]C[5])(CC[6]HH)(O)	C(C[6]C[6]2H)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5,5,6]C[5])(CC[6]HH)(O)	C(C[6]C[6]2H)(CN[5]O)(H)2	O(CN[5]C)	118.5540	0.000	1	118.5540	0.000	1	120.8330	10.388	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(N[5]C[5]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CN[5]O)(H)2	O(CN[5]C)	C(N[5]C[5]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CN[5]O)(H)2	O(CN[5]C)	123.1120	0.000	1	123.1120	0.000	1	120.8330	10.388	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	O(CN[5a]C)	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	O(CN[5a]C)	119.2380	0.000	1	119.2380	0.000	1	123.0123	3.174	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]CH)(CN[5a]O)(H)2	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	C(CC[6a]CH)(CN[5a]O)(H)2	O(CN[5a]C)	123.7260	0.000	1	123.7260	0.000	1	123.0123	3.174	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]CH)(CN[5a]O)(H)2	O(CN[5a]C)	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]CH)(CN[5a]O)(H)2	O(CN[5a]C)	123.3440	0.000	1	123.3440	0.000	1	123.0123	3.174	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	O(CN[5a]C)	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	O(CN[5a]C)	122.6570	0.000	1	122.6570	0.000	1	123.0123	3.174	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HP)(CN[5a]O)(H)2	O(CN[5a]C)	C(N[5a]C[5a]2)(CCHH)(O)	C(CC[6a]HP)(CN[5a]O)(H)2	O(CN[5a]C)	123.7045	0.455	2	123.7045	0.207	2	123.0123	3.174	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5a]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CC[6a]HH)(CN[5a]O)(H)2	O(CN[5a]C)	124.7120	0.000	1	124.7120	0.000	1	123.0123	3.174	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[5a]-3:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	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	O(CN[5a]C)	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	O(CN[5a]C)	122.4090	0.000	1	122.4090	0.000	1	122.4090	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[6]-3:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]2H)(CN[6]O)(F)2	O(CN[6]C)	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]2H)(CN[6]O)(F)2	O(CN[6]C)	114.5670	0.000	1	114.5670	0.000	1	115.2585	0.956	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[6]-3:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]CH)(CN[6]O)(F)2	O(CN[6]C)	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]CH)(CN[6]O)(F)2	O(CN[6]C)	115.9500	0.000	1	115.9500	0.000	1	115.2585	0.956	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[6]-3:C-4:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(N[6]C[6]2)(CCFH)(O)	C(CC[6a]CH)(CN[6]O)(F)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCFH)(O)	C(CC[6a]CH)(CN[6]O)(F)(H)	O(CN[6]C)	117.6860	0.000	1	117.6860	0.000	1	117.6860	0.000	1	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[6]C[5,6]C[6])(CCHH)(O)	C(CC[6a]HH)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[5,6]C[6])(CCHH)(O)	C(CC[6a]HH)(CN[6]O)(H)2	O(CN[6]C)	123.0460	0.000	1	123.0460	0.000	1	121.7273	1.596	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CC[5]HH)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	C(CC[5]HH)(CN[6]O)(H)2	O(CN[6]C)	122.2805	1.935	2	122.2805	3.746	2	121.7273	1.596	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]HH)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]HH)(CN[6]O)(H)2	O(CN[6]C)	121.7895	0.105	2	121.7895	0.011	2	121.7273	1.596	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CCHH)(O)	C(CN[6a]HH)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6a]HH)(CN[6]O)(H)2	O(CN[6]C)	120.4525	0.456	2	120.4525	0.208	2	121.7273	1.596	7	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:1:1:	3:	N[6]-3:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CN[6]O)(H)2	O(CN[6]C)	C(N[6]C[6]2)(CC[6]HH)(O)	C(C[6]C[6]2H)(CN[6]O)(H)2	O(CN[6]C)	121.7360	0.434	2	121.7360	0.188	2	121.7360	0.188	2	121.0461	2.635	1209	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:C-2:H-1:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C(CC[6a]HH)(CC[5a]O)(CN)(H)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C(CC[6a]HH)(CC[5a]O)(CN)(H)	O(CC[5a]C)	118.6345	0.261	4	118.6345	0.068	4	118.6345	0.068	4	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[5a]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(C[5a]N[5a]2)(CCHO)(O)	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHO)(O)	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	O(CC[5a]C)	119.7260	0.000	1	119.7260	0.000	1	119.7260	0.000	1	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[3,6]HH)(CC[6a]O)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[3,6]HH)(CC[6a]O)(OH)(H)	O(CC[6a]C)	119.4830	0.000	1	119.4830	0.000	1	119.2930	1.066	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[5a]HH)(CC[6a]O)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[5a]HH)(CC[6a]O)(OH)(H)	O(CC[6a]C)	117.4970	0.000	1	117.4970	0.000	1	119.2930	1.066	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[5a]HO)(CC[6a]O)(OC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[5a]HO)(CC[6a]O)(OC)(H)	O(CC[6a]C)	120.5790	0.000	1	120.5790	0.000	1	119.2930	1.066	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]CH)(CC[6a]O)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]CH)(CC[6a]O)(OH)(H)	O(CC[6a]C)	117.3860	0.000	1	117.3860	0.000	1	119.2930	1.066	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	O(CC[6a]C)	121.0017	1.056	3	121.0017	1.115	3	119.2930	1.066	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	O(CC[6a]C)	118.2600	0.000	1	118.2600	0.000	1	119.2930	1.066	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CN[5a]HH)(CC[6a]O)(OC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CN[5a]HH)(CC[6a]O)(OC)(H)	O(CC[6a]C)	119.2202	0.829	31	119.2202	0.688	31	119.2930	1.066	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHO)(O)	C(CN[6]HH)(CC[6a]O)(ON[6])(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHO)(O)	C(CN[6]HH)(CC[6a]O)(ON[6])(H)	O(CC[6a]C)	119.6850	0.000	1	119.6850	0.000	1	119.2930	1.066	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:S-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	O(CC[6a]C)	118.6650	0.000	1	118.6650	0.000	1	118.5825	0.014	2	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:S-2:H-1:	C-3:	C(C[6a]C[6a]2)(CCHS)(O)	C(CN[5a]HH)(CC[6a]O)(SC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHS)(O)	C(CN[5a]HH)(CC[6a]O)(SC)(H)	O(CC[6a]C)	118.5000	0.000	1	118.5000	0.000	1	118.5825	0.014	2	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HO)(O)	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(ON[6])(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HO)(O)	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(ON[6])(H)	O(CC[6a]C)	119.6830	0.000	1	119.6830	0.000	1	118.8824	0.798	7	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]HO)(O)	C(C[5]C[5]O[5]H)(CC[6a]O)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HO)(O)	C(C[5]C[5]O[5]H)(CC[6a]O)(OH)(H)	O(CC[6a]C)	118.7490	0.899	6	118.7490	0.808	6	118.8824	0.798	7	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]HO)(O)	C(C[6]C[6]2H)(CC[6a]O)(OH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]HO)(O)	C(C[6]C[6]2H)(CC[6a]O)(OH)(H)	O(CC[6a]C)	118.2590	0.000	1	118.2590	0.000	1	118.2590	0.000	1	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	C[6a]-3:C-4:O-1:	S-4:C-3:S-2:H-1:	C-3:	C(C[6a]C[6a]2)(CHSS)(O)	C(SC[6a]OO)(CC[6a]O)(SC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CHSS)(O)	C(SC[6a]OO)(CC[6a]O)(SC)(H)	O(CC[6a]C)	120.1050	0.000	1	120.1050	0.000	1	120.1050	0.000	1	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(NC[5]H)(CCHN)(O)	C(CCCH)(CNO)(NC)(H)	O(CCN)	C(NC[5]H)(CCHN)(O)	C(CCCH)(CNO)(NC)(H)	O(CCN)	119.5000	0.000	1	119.5000	0.000	1	121.7155	2.110	8	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(NC[5]H)(CCHN)(O)	C(CH3)(CNO)(NC)(H)	O(CCN)	C(NC[5]H)(CCHN)(O)	C(CH3)(CNO)(NC)(H)	O(CCN)	121.5480	0.000	1	121.5480	0.000	1	121.7155	2.110	8	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(NC[6]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NC)(H)	O(CCN)	C(NC[6]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NC)(H)	O(CCN)	120.6840	0.000	1	120.6840	0.000	1	121.7155	2.110	8	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(NC[6a]C)(CCHN)(O)	C(CCCH)(CNO)(NC)(H)	O(CCN)	C(NC[6a]C)(CCHN)(O)	C(CCCH)(CNO)(NC)(H)	O(CCN)	123.3810	0.000	1	123.3810	0.000	1	121.7155	2.110	8	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(NC[6a]C)(CCHN)(O)	C(CCHH)(CNO)(NC)(H)	O(CCN)	C(NC[6a]C)(CCHN)(O)	C(CCHH)(CNO)(NC)(H)	O(CCN)	122.8110	0.000	1	122.8110	0.000	1	121.7155	2.110	8	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(NC[6a]C)(CCHN)(O)	C(CH3)(CNO)(NC)(H)	O(CCN)	C(NC[6a]C)(CCHN)(O)	C(CH3)(CNO)(NC)(H)	O(CCN)	122.8015	0.360	2	122.8015	0.130	2	121.7155	2.110	8	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NC)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NC)(H)	O(CCN)	120.1970	0.000	1	120.1970	0.000	1	121.7155	2.110	8	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[5]H)(CCHO)(O)	C(CH3)(CNO)(OC)(H)	O(CCN)	C(NC[5]H)(CCHO)(O)	C(CH3)(CNO)(OC)(H)	O(CCN)	118.7310	0.000	1	118.7310	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[5a]H)(CCHO)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	C(NC[5a]H)(CCHO)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	121.9860	0.000	1	121.9860	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]C)(CCHO)(O)	C(CC[6a]HN)(CNO)(OC)(H)	O(CCN)	C(NC[6a]C)(CCHO)(O)	C(CC[6a]HN)(CNO)(OC)(H)	O(CCN)	121.7090	0.000	1	121.7090	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]C)(CCHO)(O)	C(CC[6a]HN)(CNO)(OH)(H)	O(CCN)	C(NC[6a]C)(CCHO)(O)	C(CC[6a]HN)(CNO)(OH)(H)	O(CCN)	119.4320	0.000	1	119.4320	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]C)(CCHO)(O)	C(CC[6a]HS)(CNO)(OC)(H)	O(CCN)	C(NC[6a]C)(CCHO)(O)	C(CC[6a]HS)(CNO)(OC)(H)	O(CCN)	121.3098	0.339	10	121.3098	0.115	10	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]C)(CCHO)(O)	C(CCl3)(CNO)(OC)(H)	O(CCN)	C(NC[6a]C)(CCHO)(O)	C(CCl3)(CNO)(OC)(H)	O(CCN)	120.3780	0.000	1	120.3780	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]C)(CCHO)(O)	C(CH3)(CNO)(OC)(H)	O(CCN)	C(NC[6a]C)(CCHO)(O)	C(CH3)(CNO)(OC)(H)	O(CCN)	118.7710	0.000	1	118.7710	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CCCH)(CNO)(OH)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CCCH)(CNO)(OH)(H)	O(CCN)	120.2579	0.992	7	120.2579	0.985	7	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CCCH)(CNO)(OS)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CCCH)(CNO)(OS)(H)	O(CCN)	116.6020	0.000	1	116.6020	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CCHO)(CNO)(OC)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CCHO)(CNO)(OC)(H)	O(CCN)	121.7220	0.000	1	121.7220	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	118.4030	0.000	1	118.4030	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CCOO)(CNO)(OH)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CCOO)(CNO)(OH)(H)	O(CCN)	121.3540	0.000	1	121.3540	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CC[6]CH)(CNO)(OH)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CC[6]CH)(CNO)(OH)(H)	O(CCN)	121.1760	0.000	1	121.1760	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CC[6a]CH)(CNO)(OH)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CC[6a]CH)(CNO)(OH)(H)	O(CCN)	121.1565	0.977	2	121.1565	0.954	2	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CC[6a]HN)(CNO)(OH)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CC[6a]HN)(CNO)(OH)(H)	O(CCN)	120.2895	1.699	2	120.2895	2.887	2	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CC[6a]HS)(CNO)(OH)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CC[6a]HS)(CNO)(OH)(H)	O(CCN)	120.4090	0.000	1	120.4090	0.000	1	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NC[6a]H)(CCHO)(O)	C(CH3)(CNO)(OS)(H)	O(CCN)	C(NC[6a]H)(CCHO)(O)	C(CH3)(CNO)(OS)(H)	O(CCN)	120.4255	2.765	2	120.4255	7.648	2	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(NN[6a]C)(CCHO)(O)	C(CH3)(CNO)(OC)(H)	O(CCN)	C(NN[6a]C)(CCHO)(O)	C(CH3)(CNO)(OC)(H)	O(CCN)	121.6792	0.787	5	121.6792	0.619	5	120.6929	1.731	40	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]ClH)(CN[5]O)(NS)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]ClH)(CN[5]O)(NS)(H)	O(CN[5]C)	121.4330	0.000	1	121.4330	0.000	1	119.6080	6.661	2	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NC)(H)	O(CN[5]C)	117.7830	0.000	1	117.7830	0.000	1	119.6080	6.661	2	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCHO)(O)	C(CC[6a]HH)(CN[5]O)(OH)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCHO)(O)	C(CC[6a]HH)(CN[5]O)(OH)(H)	O(CN[5]C)	121.8023	0.642	3	121.8023	0.412	3	121.5856	0.295	5	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(N[5]C[5]2)(CCHO)(O)	C(CC[6a]HH)(CN[5]O)(ON[6])(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	C(CC[6a]HH)(CN[5]O)(ON[6])(H)	O(CN[5]C)	121.2090	0.000	1	121.2090	0.000	1	121.5856	0.295	5	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(N[5]C[5]2)(CCHO)(O)	C(CC[6a]HO)(CN[5]O)(OC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	C(CC[6a]HO)(CN[5]O)(OC)(H)	O(CN[5]C)	121.3120	0.000	1	121.3120	0.000	1	121.5856	0.295	5	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N[5]-3:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CC[5]HO)(O)	C(C[5]C[5]O[5]H)(CN[5]O)(OH)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CC[5]HO)(O)	C(C[5]C[5]O[5]H)(CN[5]O)(OH)(H)	O(CN[5]C)	123.3130	0.000	1	123.3130	0.000	1	120.6960	13.697	2	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:1:	3:	N[5]-3:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(N[5]C[5]2)(CC[5]HO)(O)	C(C[5]C[5]O[5]H)(CN[5]O)(OS)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[5]HO)(O)	C(C[5]C[5]O[5]H)(CN[5]O)(OS)(H)	O(CN[5]C)	118.0790	0.000	1	118.0790	0.000	1	120.6960	13.697	2	120.0324	2.234	113	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:2:2:	3:	N-3:C-4:O-1:	C-4:C-3:C-2:N-2:	C-3:	C(NC[6a]C)(CCCN)(O)	C(CH3)(CNO)(CN)(NC)	O(CCN)	C(NC[6a]C)(CCCN)(O)	C(CH3)(CNO)(CN)(NC)	O(CCN)	121.0720	0.000	1	121.0720	0.000	1	121.0720	0.000	1	121.0720	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[5]CH)(CC[6a]O)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[5]CH)(CC[6a]O)2(H)	O(CC[6a]C)	120.0310	0.729	4	120.0310	0.532	4	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	O(CC[6a]C)	121.1190	0.000	1	121.1190	0.000	1	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	O(CC[6a]C)	118.2395	0.104	2	118.2395	0.011	2	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	O(CC[6a]C)	119.7290	0.000	1	119.7290	0.000	1	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	O(CC[6a]C)	119.9347	0.282	3	119.9347	0.080	3	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	O(CC[6a]C)	119.6660	0.262	2	119.6660	0.068	2	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)2(H)	O(CC[6a]C)	118.9360	1.162	14	118.9360	1.351	14	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]C[5]H)(CC[6a]O)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]C[5]H)(CC[6a]O)2(H)	O(CC[6a]C)	119.2860	1.379	2	119.2860	1.901	2	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	O(CC[6a]C)	119.7700	0.000	1	119.7700	0.000	1	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)2(H)	O(CC[6a]C)	119.8978	0.558	4	119.8978	0.312	4	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	O(CC[6a]C)	119.9910	1.123	2	119.9910	1.261	2	119.4335	1.048	36	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	O(CC[6a]C)	115.3890	0.000	1	115.3890	0.000	1	118.4153	6.938	3	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	O(CC[6a]C)	119.9285	0.373	2	119.9285	0.139	2	118.4153	6.938	3	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C[6a]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	119.4565	1.036	2	119.4565	1.073	2	119.4565	1.073	2	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]C[5,6]H)(CC[6a]O)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]C[5,6]H)(CC[6a]O)2(H)	O(CC[6a]C)	119.3260	1.063	2	119.3260	1.131	2	119.4365	1.464	11	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	O(CC[6a]C)	118.4875	0.169	2	118.4875	0.029	2	119.4365	1.464	11	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	O(CC[6a]C)	120.6520	0.000	1	120.6520	0.000	1	119.4365	1.464	11	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)2(H)	O(CC[6a]C)	120.0850	1.360	4	120.0850	1.850	4	119.4365	1.464	11	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]N[5]O[5]H)(CC[6a]O)2(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]N[5]O[5]H)(CC[6a]O)2(H)	O(CC[6a]C)	118.5915	1.231	2	118.5915	1.516	2	119.4365	1.464	11	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]2H)(O)	C(C[5]C[5,6a]C[5]H)(C[5]C[5]2)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]2H)(O)	C(C[5]C[5,6a]C[5]H)(C[5]C[5]2)(CC[6a]O)(H)	O(CC[6a]C)	121.3420	0.000	1	121.3420	0.000	1	121.3420	0.000	1	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	S-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCHS)(O)	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHS)(O)	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	O(CC[6a]C)	118.7180	0.437	3	118.7180	0.191	3	118.7180	0.191	3	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[5a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	O(CCN)	C(NC[5a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	O(CCN)	123.4855	0.317	2	123.4855	0.101	2	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[5a]H)(CCCH)(O)	C(CH3)(CCN)(CNO)(H)	O(CCN)	C(NC[5a]H)(CCCH)(O)	C(CH3)(CCN)(CNO)(H)	O(CCN)	123.7680	0.000	1	123.7680	0.000	1	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	O(CCN)	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	O(CCN)	122.6720	0.390	3	122.6720	0.152	3	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CNO)2(H)	O(CCN)	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CNO)2(H)	O(CCN)	121.8766	0.811	14	121.8766	0.658	14	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(O)	C(CC[5]HH)(CNO)2(H)	O(CCN)	C(NC[6a]C)(CCCH)(O)	C(CC[5]HH)(CNO)2(H)	O(CCN)	122.3230	0.280	4	122.3230	0.079	4	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(O)	C(CC[5a]HH)(CNO)2(H)	O(CCN)	C(NC[6a]C)(CCCH)(O)	C(CC[5a]HH)(CNO)2(H)	O(CCN)	122.2793	0.469	10	122.2793	0.220	10	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(O)	C(CHHS)(CCH)(CNO)(H)	O(CCN)	C(NC[6a]C)(CCCH)(O)	C(CHHS)(CCH)(CNO)(H)	O(CCN)	122.1690	0.000	1	122.1690	0.000	1	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CCHN)(CNO)(COO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CCHN)(CNO)(COO)(H)	O(CCN)	120.8660	0.000	1	120.8660	0.000	1	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CCO)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CCO)(CNO)(H)	O(CCN)	120.6440	0.000	1	120.6440	0.000	1	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]CH)(CNO)2(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]CH)(CNO)2(H)	O(CCN)	121.1755	0.467	2	121.1755	0.218	2	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CH3)(CCH)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CH3)(CCH)(CNO)(H)	O(CCN)	120.8925	1.617	2	120.8925	2.615	2	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CH3)(CNO)(COO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CH3)(CNO)(COO)(H)	O(CCN)	120.7460	0.000	1	120.7460	0.000	1	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(NC[6a]S)(CCCH)(O)	C(CC[6a]HS)(CNO)(COO)(H)	O(CCN)	C(NC[6a]S)(CCCH)(O)	C(CC[6a]HS)(CNO)(COO)(H)	O(CCN)	124.1810	0.000	1	124.1810	0.000	1	122.0897	0.887	43	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[3x6]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	C(NC[3x6]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	120.9335	0.875	2	120.9335	0.765	2	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[4]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	C(NC[4]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	121.9290	0.986	2	121.9290	0.972	2	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5,6]C)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	C(NC[5,6]C)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	119.8910	0.000	1	119.8910	0.000	1	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5,6]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	C(NC[5,6]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	120.0840	0.000	1	120.0840	0.000	1	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5,6]H)(CCHN)(O)	C(CH3)(CNO)(NHH)(H)	O(CCN)	C(NC[5,6]H)(CCHN)(O)	C(CH3)(CNO)(NHH)(H)	O(CCN)	121.5940	0.000	1	121.5940	0.000	1	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5]C)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	C(NC[5]C)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	118.4785	1.620	2	118.4785	2.624	2	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(NC[5]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	119.0495	1.062	8	119.0495	1.128	8	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5]H)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	C(NC[5]H)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	120.2390	0.791	10	120.2390	0.625	10	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	C(NC[5]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	122.0950	0.000	1	122.0950	0.000	1	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	C(NC[5]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	120.0991	1.264	15	120.0991	1.597	15	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5a]C)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(NC[5a]C)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	122.0160	0.000	1	122.0160	0.000	1	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5a]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(NC[5a]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	121.2290	0.000	1	121.2290	0.000	1	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[5a]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	C(NC[5a]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	123.6977	0.134	3	123.6977	0.018	3	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(NC[6]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	120.1183	0.498	3	120.1183	0.248	3	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	C(NC[6]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	120.7572	1.245	15	120.7572	1.550	15	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	C(NC[6]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	119.8617	2.062	12	119.8617	4.254	12	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6]H)(CCHN)(O)	C(CH3)(CNO)(NHS)(H)	O(CCN)	C(NC[6]H)(CCHN)(O)	C(CH3)(CNO)(NHS)(H)	O(CCN)	121.2953	2.532	3	121.2953	6.412	3	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]C)(CCHN)(O)	C(CCCH)(CNO)(NCC)(H)	O(CCN)	C(NC[6a]C)(CCHN)(O)	C(CCCH)(CNO)(NCC)(H)	O(CCN)	121.6020	0.000	1	121.6020	0.000	1	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]C)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	C(NC[6a]C)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	122.7785	0.264	2	122.7785	0.070	2	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CC3)(CNO)(NCC)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CC3)(CNO)(NCC)(H)	O(CCN)	122.8080	0.000	1	122.8080	0.000	1	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NCC)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NCC)(H)	O(CCN)	121.8587	0.166	3	121.8587	0.027	3	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	120.0803	0.602	3	120.0803	0.362	3	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NCS)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NCS)(H)	O(CCN)	121.3330	0.546	2	121.3330	0.298	2	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NHH)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CCCH)(CNO)(NHH)(H)	O(CCN)	120.7525	0.828	2	120.7525	0.686	2	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	120.0987	0.280	3	120.0987	0.078	3	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	O(CCN)	120.4270	1.849	3	120.4270	3.417	3	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	121.4982	1.230	6	121.4982	1.512	6	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCS)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NCS)(H)	O(CCN)	120.0800	0.000	1	120.0800	0.000	1	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NHH)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CC[6a]HH)(CNO)(NHH)(H)	O(CCN)	120.3560	1.262	10	120.3560	1.593	10	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CH3)(CNO)(NCC)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CH3)(CNO)(NCC)(H)	O(CCN)	120.6684	0.747	5	120.6684	0.559	5	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(NC[6a]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	C(NC[6a]H)(CCHN)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	121.1264	0.741	21	121.1264	0.549	21	120.6393	1.969	144	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(NC[6a]Ni)(CCHN)(O)	C(CC[6a]HH)(NNiC)(CNO)(H)	O(CCN)	C(NC[6a]Ni)(CCHN)(O)	C(CC[6a]HH)(NNiC)(CNO)(H)	O(CCN)	121.0619	0.724	7	121.0619	0.525	7	120.6230	0.903	11	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(NC[6a]Ni)(CCHN)(O)	C(CHHO)(NNiC)(CNO)(H)	O(CCN)	C(NC[6a]Ni)(CCHN)(O)	C(CHHO)(NNiC)(CNO)(H)	O(CCN)	119.8550	0.850	4	119.8550	0.723	4	120.6230	0.903	11	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N-3:C-4:O-1:	P-4:C-3:C-3:H-1:	C-3:	C(NC[6a]H)(CCHP)(O)	C(PO3)(CNO)(COO)(H)	O(CCN)	C(NC[6a]H)(CCHP)(O)	C(PO3)(CNO)(COO)(H)	O(CCN)	120.6503	1.551	3	120.6503	2.405	3	120.6503	2.405	3	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5,6]-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(N[5,6]C[5,6]2)(CCHN)(O)	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	O(CN[5,6]C)	C(N[5,6]C[5,6]2)(CCHN)(O)	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	O(CN[5,6]C)	118.2790	0.000	1	118.2790	0.000	1	118.2790	0.000	1	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	O(CN[5]C)	120.6170	0.000	1	120.6170	0.000	1	121.7458	0.652	6	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	O(CN[5]C)	122.1730	0.000	1	122.1730	0.000	1	121.7458	0.652	6	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	O(CN[5]C)	122.5630	0.175	2	122.5630	0.031	2	121.7458	0.652	6	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	O(CN[5]C)	121.2795	0.054	2	121.2795	0.003	2	121.7458	0.652	6	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(N[5]C[5,5]C[5])(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	O(CN[5]C)	118.5990	1.991	2	118.5990	3.965	2	120.2377	2.567	22	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(N[5]C[5,6]C[5])(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	O(CN[5]C)	119.8570	0.000	1	119.8570	0.000	1	120.2377	2.567	22	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CC[5a]HH)(CN[5]O)(NCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CC[5a]HH)(CN[5]O)(NCH)(H)	O(CN[5]C)	120.2195	0.019	2	120.2195	0.000	2	120.2377	2.567	22	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCC)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCC)(H)	O(CN[5]C)	119.4775	0.923	2	119.4775	0.852	2	120.2377	2.567	22	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	O(CN[5]C)	120.5854	1.703	15	120.5854	2.901	15	120.2377	2.567	22	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5]-3:C-4:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(N[5]C[5]2)(CC[5]CH)(O)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[5]CH)(O)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	O(CN[5]C)	123.4330	0.000	1	123.4330	0.000	1	123.4330	0.000	1	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5a]-3:C-4:O-1:	C[5]-4:C[6a]-3:C-3:H-1:	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)	O(CN[5a]C)	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)	O(CN[5a]C)	125.5623	0.224	4	125.5623	0.050	4	125.5623	0.050	4	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	N[5a]-3:C-4:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	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)	O(CN[5a]C)	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)	O(CN[5a]C)	124.4020	0.000	1	124.4020	0.000	1	124.4020	0.000	1	120.6844	2.678	292	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:3:2:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:C-3:O-2:	C-3:	C(C[6a]C[6a]2)(CC[6]CO)(O)	C(C[6]C[6]2H)(CC[6a]O)(COO)(OH)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]CO)(O)	C(C[6]C[6]2H)(CC[6a]O)(COO)(OH)	O(CC[6a]C)	120.6870	0.000	1	120.6870	0.000	1	120.6870	0.000	1	120.6870	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[5]C[5]2)(CCCH)(O)	C(CC[3]HH)(CC[5]O)(CH3)(H)	O(CC[5]C)	C(C[5]C[5]2)(CCCH)(O)	C(CC[3]HH)(CC[5]O)(CH3)(H)	O(CC[5]C)	120.7280	0.000	1	120.7280	0.000	1	120.7280	0.000	1	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[5a]-3:C-4:O-1:	C[6]-4:C-3:C-4:H-1:	C-3:	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[5a]O)(CHHN)(H)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[5a]O)(CHHN)(H)	O(CC[5a]C)	121.4770	0.000	1	121.4770	0.000	1	121.4770	0.000	1	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6]-3:C-4:O-1:	C[5]-4:C-3:C-4:H-1:	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)	O(CC[6]C)	C(C[6]C[6]2)(CC[5]CH)(O)	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	O(CC[6]C)	118.3510	0.000	1	118.3510	0.000	1	118.3510	0.000	1	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CHHO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CHHO)(H)	O(CC[6a]C)	121.5480	0.000	1	121.5480	0.000	1	119.5076	1.226	16	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	120.6175	0.968	2	120.6175	0.937	2	119.5076	1.226	16	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	O(CC[6a]C)	119.1626	0.681	7	119.1626	0.463	7	119.5076	1.226	16	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	120.8700	0.000	1	120.8700	0.000	1	119.5076	1.226	16	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCHN)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(CCHN)(H)	O(CC[6a]C)	117.9620	0.000	1	117.9620	0.000	1	119.5076	1.226	16	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	O(CC[6a]C)	118.0570	0.000	1	118.0570	0.000	1	119.5076	1.226	16	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	119.4370	0.655	3	119.4370	0.429	3	119.5076	1.226	16	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[5,6]-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	122.2430	0.000	1	122.2430	0.000	1	122.2430	0.000	1	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	120.2880	0.000	1	120.2880	0.000	1	120.2486	0.289	5	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	120.7320	0.000	1	120.7320	0.000	1	120.2486	0.289	5	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	119.9545	0.862	2	119.9545	0.743	2	120.2486	0.289	5	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	120.3140	0.000	1	120.3140	0.000	1	120.2486	0.289	5	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6,6a]C[6a])(CC[6]CH)(O)	C(C[6]C[6]O[6]H)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6,6a]C[6a])(CC[6]CH)(O)	C(C[6]C[6]O[6]H)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	122.8180	0.000	1	122.8180	0.000	1	120.1243	8.273	3	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[6a]O)(CH3)(H)	O(CC[6a]C)	120.4600	0.000	1	120.4600	0.000	1	120.1243	8.273	3	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[6a]O)(CHHN)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(C[6]C[6]2H)(CC[6a]O)(CHHN)(H)	O(CC[6a]C)	117.0950	0.000	1	117.0950	0.000	1	120.1243	8.273	3	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	N[5]-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CN[5]CH)(O)	C(N[5]C[5]2H)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CN[5]CH)(O)	C(N[5]C[5]2H)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	118.8725	0.938	2	118.8725	0.880	2	118.8725	0.880	2	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	P-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHP)(O)	C(PC[6a]2O)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHP)(O)	C(PC[6a]2O)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	117.9450	0.000	1	117.9450	0.000	1	117.9450	0.000	1	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	S-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHS)(O)	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHS)(O)	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	O(CC[6a]C)	120.2043	1.229	3	120.2043	1.511	3	119.6442	2.262	4	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:O-1:	S-4:C-3:C-4:H-1:	C-3:	C(C[6a]C[6a]2)(CCHS)(O)	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCHS)(O)	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	O(CC[6a]C)	117.9640	0.000	1	117.9640	0.000	1	119.6442	2.262	4	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:F-1:	C-3:	C(N[5]C[5,6a]C[5])(CCCF)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(F)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCF)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(F)	O(CN[5]C)	115.4560	0.000	1	115.4560	0.000	1	115.4560	0.000	1	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	O(CN[5]C)	119.1410	0.000	2	119.1410	0.000	2	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	O(CN[5]C)	120.9930	0.546	3	120.9930	0.298	3	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[3]HO)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[3]HO)(CN[5]O)(CH3)(H)	O(CN[5]C)	124.0130	0.000	1	124.0130	0.000	1	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6]HH)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6]HH)(CN[5]O)(CH3)(H)	O(CN[5]C)	122.2110	0.000	2	122.2110	0.000	2	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]2H)(CN[5]O)(CCHH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]2H)(CN[5]O)(CCHH)(H)	O(CN[5]C)	120.4570	0.000	1	120.4570	0.000	1	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HH)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HH)(CN[5]O)(CH3)(H)	O(CN[5]C)	122.7345	0.074	2	122.7345	0.006	2	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	O(CN[5]C)	122.4622	0.835	4	122.4622	0.697	4	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	O(CN[5]C)	121.4495	0.211	2	121.4495	0.045	2	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	O(CN[5]C)	120.3970	0.236	2	120.3970	0.056	2	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CCHH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CCHH)(H)	O(CN[5]C)	122.7310	0.000	1	122.7310	0.000	1	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CF3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CF3)(H)	O(CN[5]C)	120.6905	1.418	2	120.6905	2.010	2	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	O(CN[5]C)	122.6672	0.580	5	122.6672	0.336	5	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CHHI)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CHHI)(H)	O(CN[5]C)	121.2690	0.000	1	121.2690	0.000	1	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CHHN)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CC[6a]HO)(CN[5]O)(CHHN)(H)	O(CN[5]C)	121.0240	0.000	1	121.0240	0.000	1	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]CH)(CN[5]O)(CCHO)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	C(CN[5]CH)(CN[5]O)(CCHO)(H)	O(CN[5]C)	122.0860	0.000	1	122.0860	0.000	1	121.6997	1.542	30	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C-4:C-3:N-4:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	C(CC[6a]HH)(CN[5]O)(NH3)(H)	O(CN[5]C)	118.1410	0.000	1	118.1410	0.000	1	118.1410	0.000	1	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C[5]-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	O(CN[5]C)	119.2105	0.370	2	119.2105	0.137	2	119.2105	0.137	2	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C[6]-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CC[6]CH)(O)	C(C[6]C[6]2H)(CN[5]O)(CCHH)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6]CH)(O)	C(C[6]C[6]2H)(CN[5]O)(CCHH)(H)	O(CN[5]C)	121.0660	0.000	1	121.0660	0.000	1	121.8255	1.154	2	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[5]-3:C-4:O-1:	C[6]-4:C-3:C-4:H-1:	C-3:	C(N[5]C[5]2)(CC[6]CH)(O)	C(C[6]C[6]O[6]H)(CN[5]O)(CH3)(H)	O(CN[5]C)	C(N[5]C[5]2)(CC[6]CH)(O)	C(C[6]C[6]O[6]H)(CN[5]O)(CH3)(H)	O(CN[5]C)	122.5850	0.000	1	122.5850	0.000	1	121.8255	1.154	2	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[6]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[6]C[6,6]C[6])(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	O(CN[6]C)	122.5905	1.947	2	122.5905	3.790	2	120.1925	4.981	6	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[6]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	O(CN[6]C)	118.4823	0.604	3	118.4823	0.365	3	120.1925	4.981	6	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[6]-3:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HO)(CN[6]O)(CH3)(H)	O(CN[6]C)	C(N[6]C[6]2)(CCCH)(O)	C(CC[6a]HO)(CN[6]O)(CH3)(H)	O(CN[6]C)	120.5270	0.000	1	120.5270	0.000	1	120.1925	4.981	6	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:1:	3:	N[6]-3:C-4:O-1:	N[6]-4:C-3:C-4:H-1:	C-3:	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	O(CN[6]C)	121.6290	0.000	1	121.6290	0.000	1	121.6290	0.000	1	120.5160	3.084	78	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:3:4:2:	3:	C[6a]-3:C-4:O-1:	C-4:C-3:C-4:C-2:	C-3:	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	O(CC[6a]C)	117.4760	0.000	1	117.4760	0.000	1	117.4760	0.000	1	117.4760	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	C-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6]H)(CCCH)(O)	C(CCHH)2(CCO)(H)	O(CCC)	C(CC[6]H)(CCCH)(O)	C(CCHH)2(CCO)(H)	O(CCC)	120.8160	0.747	5	120.8160	0.558	5	120.8160	0.558	5	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)2(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)2(CC[6a]O)(H)	O(CC[6a]C)	119.1147	0.582	3	119.1147	0.339	3	120.2183	3.599	7	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	O(CC[6a]C)	117.9780	0.000	1	117.9780	0.000	1	120.2183	3.599	7	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]N[6a])(CCCH)(O)	C(CC[6a]HH)2(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CCCH)(O)	C(CC[6a]HH)2(CC[6a]O)(H)	O(CC[6a]C)	122.0687	0.993	3	122.0687	0.986	3	120.2183	3.599	7	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[5,6]-4:C-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	O(CC[6a]C)	118.9188	0.565	4	118.9188	0.320	4	118.9188	0.320	4	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[5]C[6]H)(O)	C(C[5]C[5,6a]C[5]H)(C[6]C[6,6a]2H)(CC[6a]O)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]C[6]H)(O)	C(C[5]C[5,6a]C[5]H)(C[6]C[6,6a]2H)(CC[6a]O)(H)	O(CC[6a]C)	118.7490	0.000	1	118.7490	0.000	1	118.7490	0.000	1	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:Br-1:	C-3:	C(NC[6a]H)(CBrCC)(O)	C(CH3)2(CNO)(Br)	O(CCN)	C(NC[6a]H)(CBrCC)(O)	C(CH3)2(CNO)(Br)	O(CCN)	119.7296	1.495	5	119.7296	2.235	5	119.7296	2.235	5	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:F-1:	C-3:	C(NC[6a]H)(CCCF)(O)	C(CCCH)(CH3)(CNO)(F)	O(CCN)	C(NC[6a]H)(CCCF)(O)	C(CCCH)(CH3)(CNO)(F)	O(CCN)	119.7340	0.000	1	119.7340	0.000	1	119.7340	0.000	1	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[5]H)(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	O(CCN)	C(NC[5]H)(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	O(CCN)	122.0070	0.000	1	122.0070	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[5a]H)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(NC[5a]H)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	121.6385	0.054	2	121.6385	0.003	2	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6]H)(CCCH)(O)	C(CCHH)2(CNO)(H)	O(CCN)	C(NC[6]H)(CCCH)(O)	C(CCHH)2(CNO)(H)	O(CCN)	121.3750	0.000	1	121.3750	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6]H)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(NC[6]H)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	122.1490	0.000	1	122.1490	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(O)	C(CCCN)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]C)(CCCH)(O)	C(CCCN)(CH3)(CNO)(H)	O(CCN)	120.2980	0.000	1	120.2980	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	O(CCN)	120.8215	0.302	2	120.8215	0.091	2	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(O)	C(CCHN)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]C)(CCCH)(O)	C(CCHN)(CH3)(CNO)(H)	O(CCN)	120.5490	0.000	1	120.5490	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(O)	C(CHHN)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]C)(CCCH)(O)	C(CHHN)(CH3)(CNO)(H)	O(CCN)	121.8870	0.000	1	121.8870	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]Co)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(NC[6a]Co)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	118.4435	0.967	6	118.4435	0.935	6	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]Fe)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(NC[6a]Fe)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	119.3275	0.114	2	119.3275	0.013	2	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CCHH)2(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CCHH)2(CNO)(H)	O(CCN)	121.0400	0.351	2	121.0400	0.123	2	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CCHO)(CCHS)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CCHO)(CCHS)(CNO)(H)	O(CCN)	121.5800	0.000	1	121.5800	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CCHO)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CCHO)(CH3)(CNO)(H)	O(CCN)	120.9640	0.000	1	120.9640	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CCHO)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CCHO)(CNO)(H)	O(CCN)	122.5480	0.000	1	122.5480	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	O(CCN)	122.1070	0.000	1	122.1070	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]CH)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]CH)(CH3)(CNO)(H)	O(CCN)	122.0020	0.000	1	122.0020	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]C[6]H)(CCHO)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]C[6]H)(CCHO)(CNO)(H)	O(CCN)	123.1330	0.000	1	123.1330	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HH)(CCCH)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HH)(CCCH)(CNO)(H)	O(CCN)	121.2745	0.542	2	121.2745	0.294	2	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HH)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HH)(CH3)(CNO)(H)	O(CCN)	122.0380	0.000	1	122.0380	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HN)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HN)(CH3)(CNO)(H)	O(CCN)	121.0140	0.000	1	121.0140	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HS)(CCHO)(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]HS)(CCHO)(CNO)(H)	O(CCN)	123.0360	0.000	1	123.0360	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	122.3864	0.521	13	122.3864	0.272	13	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CHHP)2(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CHHP)2(CNO)(H)	O(CCN)	121.2975	0.636	2	121.2975	0.404	2	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]H)(CCCH)(O)	C(CHHS)2(CNO)(H)	O(CCN)	C(NC[6a]H)(CCCH)(O)	C(CHHS)2(CNO)(H)	O(CCN)	121.6235	2.765	2	121.6235	7.648	2	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]N[5])(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]N[5])(CCCH)(O)	C(CCHH)(CH3)(CNO)(H)	O(CCN)	123.1330	0.000	1	123.1330	0.000	1	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]N[6a])(CCCH)(O)	C(CHHS)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]N[6a])(CCCH)(O)	C(CHHS)(CH3)(CNO)(H)	O(CCN)	122.4955	0.494	2	122.4955	0.244	2	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]Ni)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(NC[6a]Ni)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	119.2143	0.898	3	119.2143	0.807	3	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(NN[6a]C)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(NN[6a]C)(CCCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	123.6735	2.200	2	123.6735	4.839	2	121.3488	2.541	56	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(NC[6a]Cu)(CCHN)(O)	C(CC[6a]HH)(NCuHH)(CNO)(H)	O(CCN)	C(NC[6a]Cu)(CCHN)(O)	C(CC[6a]HH)(NCuHH)(CNO)(H)	O(CCN)	118.7512	0.567	4	118.7512	0.322	4	119.0298	0.629	5	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(NC[6a]Ni)(CCHN)(O)	C(CC[6a]HH)(NNiHH)(CNO)(H)	O(CCN)	C(NC[6a]Ni)(CCHN)(O)	C(CC[6a]HH)(NNiHH)(CNO)(H)	O(CCN)	120.1440	0.000	1	120.1440	0.000	1	119.0298	0.629	5	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(NC[6a]Co)(CCHN)(O)	C(NCoCC)(CH3)(CNO)(H)	O(CCN)	C(NC[6a]Co)(CCHN)(O)	C(NCoCC)(CH3)(CNO)(H)	O(CCN)	120.8765	1.355	6	120.8765	1.835	6	120.3882	1.482	10	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(NC[6a]Ni)(CCHN)(O)	C(NNiHH)(CCCH)(CNO)(H)	O(CCN)	C(NC[6a]Ni)(CCHN)(O)	C(NNiHH)(CCCH)(CNO)(H)	O(CCN)	119.6557	0.443	4	119.6557	0.196	4	120.3882	1.482	10	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:1:	3:	N-3:C-4:O-1:	S-4:C-4:C-3:H-1:	C-3:	C(NC[6a]C)(CCHS)(O)	C(SC[6a]OO)(CCHH)(CNO)(H)	O(CCN)	C(NC[6a]C)(CCHS)(O)	C(SC[6a]OO)(CCHH)(CNO)(H)	O(CCN)	119.3730	0.000	1	119.3730	0.000	1	119.3730	0.000	1	120.7616	2.692	95	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:2:	3:	C-3:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CN[5]O)(CCCO)(O)	C(CCCH)(CH3)(CCO)(OH)	O(CCC)	C(CN[5]O)(CCCO)(O)	C(CCCH)(CH3)(CCO)(OH)	O(CCC)	124.3360	0.000	1	124.3360	0.000	1	124.3360	0.000	1	120.5025	1.781	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:2:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NN)	O(CCN)	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NN)	O(CCN)	119.5043	0.924	3	119.5043	0.853	3	119.5043	0.853	3	120.5025	1.781	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:2:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(NC[6a]Fe)(CCCO)(O)	C(CH3)2(CNO)(OFe)	O(CCN)	C(NC[6a]Fe)(CCCO)(O)	C(CH3)2(CNO)(OFe)	O(CCN)	120.4500	0.166	3	120.4500	0.028	3	120.5594	0.040	8	120.5025	1.781	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:2:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(NC[6a]H)(CCCO)(O)	C(CHHS)(CH3)(CNO)(OH)	O(CCN)	C(NC[6a]H)(CCCO)(O)	C(CHHS)(CH3)(CNO)(OH)	O(CCN)	120.6250	0.203	5	120.6250	0.041	5	120.5594	0.040	8	120.5025	1.781	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:2:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:S-2:	C-3:	C(NC[6a]Ni)(CCCS)(O)	C(CH3)2(CNO)(SNi)	O(CCN)	C(NC[6a]Ni)(CCCS)(O)	C(CH3)2(CNO)(SNi)	O(CCN)	119.2090	0.000	1	119.2090	0.000	1	119.2090	0.000	1	120.5025	1.781	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(CC3)(O)	C(CC[5a]HH)2(CC[6a]O)(COO)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC3)(O)	C(CC[5a]HH)2(CC[6a]O)(COO)	O(CC[6a]C)	120.0280	0.000	1	120.0280	0.000	1	120.0280	0.000	1	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(NC[5]H)(CC3)(O)	C(CH3)2(CNO)(COO)	O(CCN)	C(NC[5]H)(CC3)(O)	C(CH3)2(CNO)(COO)	O(CCN)	120.5790	0.479	2	120.5790	0.230	2	119.1779	4.235	35	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(NC[5]H)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	C(NC[5]H)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	120.1195	0.954	13	120.1195	0.910	13	119.1779	4.235	35	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(NC[5a]C)(CC3)(O)	C(CCHH)2(CCN)(CNO)	O(CCN)	C(NC[5a]C)(CC3)(O)	C(CCHH)2(CCN)(CNO)	O(CCN)	121.7520	0.000	1	121.7520	0.000	1	119.1779	4.235	35	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(NC[6a]B)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	C(NC[6a]B)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	121.0483	0.264	3	121.0483	0.070	3	119.1779	4.235	35	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(NC[6a]C)(CC3)(O)	C(CH3)2(CNO)(COS)	O(CCN)	C(NC[6a]C)(CC3)(O)	C(CH3)2(CNO)(COS)	O(CCN)	119.7960	0.000	1	119.7960	0.000	1	119.1779	4.235	35	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(NC[6a]C)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	C(NC[6a]C)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	120.1370	0.335	5	120.1370	0.112	5	119.1779	4.235	35	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(NCoC)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	C(NCoC)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	116.2185	0.062	2	116.2185	0.004	2	119.1779	4.235	35	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(NCrC)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	C(NCrC)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	118.3480	0.088	2	118.3480	0.008	2	119.1779	4.235	35	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(NFeC)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	C(NFeC)(CC3)(O)	C(CH3)2(CNO)2	O(CCN)	115.7232	0.632	4	115.7232	0.400	4	119.1779	4.235	35	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(NMnC)(CC3)(O)	C(CCHH)2(CNO)2	O(CCN)	C(NMnC)(CC3)(O)	C(CCHH)2(CNO)2	O(CCN)	115.5550	0.774	2	115.5550	0.598	2	119.1779	4.235	35	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(NC[5]H)(CCCN)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	C(NC[5]H)(CCCN)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	120.5758	0.998	17	120.5758	0.995	17	120.8584	0.887	40	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(NC[6]H)(CCCN)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	C(NC[6]H)(CCCN)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	120.4065	0.111	2	120.4065	0.012	2	120.8584	0.887	40	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(NC[6a]C)(CCCN)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	C(NC[6a]C)(CCCN)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	120.1510	0.000	1	120.1510	0.000	1	120.8584	0.887	40	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(NC[6a]H)(CCCN)(O)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	O(CCN)	C(NC[6a]H)(CCCN)(O)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	O(CCN)	120.2560	0.000	1	120.2560	0.000	1	120.8584	0.887	40	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	121.1226	0.899	16	121.1226	0.808	16	120.8584	0.887	40	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NHH)	O(CCN)	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NHH)	O(CCN)	121.6600	0.267	2	121.6600	0.071	2	120.8584	0.887	40	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:3:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NOO)	O(CCN)	C(NC[6a]H)(CCCN)(O)	C(CH3)2(CNO)(NOO)	O(CCN)	122.0460	0.000	1	122.0460	0.000	1	120.8584	0.887	40	120.0736	3.084	76	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	C-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[5]H)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CC[5]H)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	119.7830	0.000	1	119.7830	0.000	1	118.9760	2.782	4	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	C-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[5a]C)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CC[5a]C)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	118.6700	0.000	1	118.6700	0.000	1	118.9760	2.782	4	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	C-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[6]C)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CC[6]C)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	120.6590	0.000	1	120.6590	0.000	1	118.9760	2.782	4	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	C-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[6]H)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CC[6]H)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	116.7920	0.000	1	116.7920	0.000	1	118.9760	2.782	4	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[5]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[5]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	121.5694	0.536	5	121.5694	0.287	5	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[5a]C)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[5a]C)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	121.3640	0.756	4	121.3640	0.572	4	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[5a]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[5a]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	122.3250	2.096	4	122.3250	4.393	4	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[6]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	122.0889	0.897	15	122.0889	0.805	15	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6]Pd)(CC3)(O)	C(CPdHH)(CH3)2(CNO)	O(CCN)	C(NC[6]Pd)(CC3)(O)	C(CPdHH)(CH3)2(CNO)	O(CCN)	122.6390	0.000	1	122.6390	0.000	1	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]2)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[6a]2)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	120.2220	0.000	1	120.2220	0.000	1	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]C)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[6a]C)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	118.6910	0.000	1	118.6910	0.000	1	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]H)(CC3)(O)	C(CCHH)2(CHHS)(CNO)	O(CCN)	C(NC[6a]H)(CC3)(O)	C(CCHH)2(CHHS)(CNO)	O(CCN)	121.0390	0.000	1	121.0390	0.000	1	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]H)(CC3)(O)	C(CC[6a]HH)(CHHS)(CH3)(CNO)	O(CCN)	C(NC[6a]H)(CC3)(O)	C(CC[6a]HH)(CHHS)(CH3)(CNO)	O(CCN)	120.6440	0.000	1	120.6440	0.000	1	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]H)(CC3)(O)	C(CClHH)(CH3)2(CNO)	O(CCN)	C(NC[6a]H)(CC3)(O)	C(CClHH)(CH3)2(CNO)	O(CCN)	120.6960	0.000	1	120.6960	0.000	1	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[6a]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	121.8993	0.944	89	121.8993	0.891	89	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]H)(CC3)(O)	C(CHHN)(CH3)2(CNO)	O(CCN)	C(NC[6a]H)(CC3)(O)	C(CHHN)(CH3)2(CNO)	O(CCN)	121.1480	0.000	1	121.1480	0.000	1	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]H)(CC3)(O)	C(CHHS)(CH3)2(CNO)	O(CCN)	C(NC[6a]H)(CC3)(O)	C(CHHS)(CH3)2(CNO)	O(CCN)	121.6950	0.000	1	121.6950	0.000	1	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]N)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NC[6a]N)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	122.2637	0.229	3	122.2637	0.052	3	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Ni)(CC3)(O)	C(CNiHH)(CH3)2(CNO)	O(CCN)	C(NC[6a]Ni)(CC3)(O)	C(CNiHH)(CH3)2(CNO)	O(CCN)	123.1115	0.032	2	123.1115	0.001	2	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Pd)(CC3)(O)	C(CPdCH)(CH3)2(CNO)	O(CCN)	C(NC[6a]Pd)(CC3)(O)	C(CPdCH)(CH3)2(CNO)	O(CCN)	119.8993	0.684	3	119.8993	0.467	3	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Pd)(CC3)(O)	C(CPdHH)(CCHH)2(CNO)	O(CCN)	C(NC[6a]Pd)(CC3)(O)	C(CPdHH)(CCHH)2(CNO)	O(CCN)	122.1910	0.000	1	122.1910	0.000	1	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Pd)(CC3)(O)	C(CPdHH)(CH3)2(CNO)	O(CCN)	C(NC[6a]Pd)(CC3)(O)	C(CPdHH)(CH3)2(CNO)	O(CCN)	121.6374	1.008	5	121.6374	1.015	5	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NN[5a]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NN[5a]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	123.5400	0.000	1	123.5400	0.000	1	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NN[6]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NN[6]H)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	121.5405	1.090	2	121.5405	1.187	2	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NPdS)(CC3)(O)	C(CPdHH)(CH3)2(CNO)	O(CCN)	C(NPdS)(CC3)(O)	C(CPdHH)(CH3)2(CNO)	O(CCN)	122.1610	0.899	2	122.1610	0.809	2	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(NPtH)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	C(NPtH)(CC3)(O)	C(CH3)3(CNO)	O(CCN)	118.4576	1.445	26	118.4576	2.088	26	121.3157	2.692	170	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	N-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Co)(CCCN)(O)	C(NCoHH)(CH3)2(CNO)	O(CCN)	C(NC[6a]Co)(CCCN)(O)	C(NCoHH)(CH3)2(CNO)	O(CCN)	119.8020	0.000	1	119.8020	0.000	1	119.9483	0.344	8	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	N-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Ni)(CCCN)(O)	C(NNiCH)(CH3)2(CNO)	O(CCN)	C(NC[6a]Ni)(CCCN)(O)	C(NNiCH)(CH3)2(CNO)	O(CCN)	119.9691	0.631	7	119.9691	0.398	7	119.9483	0.344	8	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	S-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Fe)(CCCS)(O)	C(SFeOO)(CH3)2(CNO)	O(CCN)	C(NC[6a]Fe)(CCCS)(O)	C(SFeOO)(CH3)2(CNO)	O(CCN)	118.5815	1.528	2	118.5815	2.335	2	118.6770	1.195	3	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	S-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Ni)(CCCS)(O)	C(SNiOO)(CH3)2(CNO)	O(CCN)	C(NC[6a]Ni)(CCCS)(O)	C(SNiOO)(CH3)2(CNO)	O(CCN)	118.8680	0.000	1	118.8680	0.000	1	118.6770	1.195	3	121.1632	2.835	185	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	5:3:1:1:	3:	C[6a]-3:C-4:O-1:	As[5,5]-5:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CAs[5,5]HH)(O)	C(As[5,5]C[5,6a]2O[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CAs[5,5]HH)(O)	C(As[5,5]C[5,6a]2O[5]2)(CC[6a]O)(H)2	O(CC[6a]C)	120.3665	0.465	2	120.3665	0.216	2	120.3665	0.216	2	119.4663	0.569	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	5:3:1:1:	3:	C[6a]-3:C-4:O-1:	P-5:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2DyO)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2DyO)(CC[6a]O)(H)2	O(CC[6a]C)	118.8335	0.247	2	118.8335	0.061	2	119.0162	0.066	4	119.4663	0.569	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	3:4:1:	5:3:1:1:	3:	C[6a]-3:C-4:O-1:	P-5:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2TbO)(CC[6a]O)(H)2	O(CC[6a]C)	C(C[6a]C[6a]2)(CHHP)(O)	C(PC[6a]2TbO)(CC[6a]O)(H)2	O(CC[6a]C)	119.1990	0.066	2	119.1990	0.004	2	119.0162	0.066	4	119.4663	0.569	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	2:3:1:1:	3:	C-4:O-1:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(O)2	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(O)2	C(OC[6a])(COO)(H)2	O(CCO)	117.1338	2.724	124	117.1338	7.419	124	117.1338	7.419	124	117.1234	7.114	158	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	2:3:1:1:	3:	C-4:O-1:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(O)2	C(SC[5])(COO)(H)2	O(CCO)	C(CHHS)(O)2	C(SC[5])(COO)(H)2	O(CCO)	117.3175	2.495	2	117.3175	6.227	2	117.0854	6.192	34	117.1234	7.114	158	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	2:3:1:1:	3:	C-4:O-1:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(O)2	C(SC[5a])(COO)(H)2	O(CCO)	C(CHHS)(O)2	C(SC[5a])(COO)(H)2	O(CCO)	116.9178	2.275	10	116.9178	5.176	10	117.0854	6.192	34	117.1234	7.114	158	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	2:3:1:1:	3:	C-4:O-1:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(O)2	C(SC[6])(COO)(H)2	O(CCO)	C(CHHS)(O)2	C(SC[6])(COO)(H)2	O(CCO)	116.7747	2.540	10	116.7747	6.454	10	117.0854	6.192	34	117.1234	7.114	158	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	2:3:1:1:	3:	C-4:O-1:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(O)2	C(SC[6a])(COO)(H)2	O(CCO)	C(CHHS)(O)2	C(SC[6a])(COO)(H)2	O(CCO)	117.4453	2.869	12	117.4453	8.230	12	117.0854	6.192	34	117.1234	7.114	158	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	2:4:3:1:	3:	C-4:O-1:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(O)2	C(OC[6a])(CH3)(COO)(H)	O(CCO)	C(CCHO)(O)2	C(OC[6a])(CH3)(COO)(H)	O(CCO)	117.5711	4.049	10	117.5711	16.394	10	117.5711	16.394	10	117.5996	13.559	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	2:4:3:1:	3:	C-4:O-1:O-1:	S-2:C-4:C-3:H-1:	C-3:	C(CCHS)(O)2	C(SC[5a])(CCHH)(COO)(H)	O(CCO)	C(CCHS)(O)2	C(SC[5a])(CCHH)(COO)(H)	O(CCO)	117.7420	1.249	2	117.7420	1.559	2	117.7420	1.559	2	117.5996	13.559	12	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:C-1:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(C)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(C)(O)	C(CCO)(H)3	O(CCC)	121.2220	0.000	1	121.2220	0.000	1	121.2220	0.000	1	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:H-1:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(H)(O)	C(CHO)(H)3	O(CCH)	C(CH3)(H)(O)	C(CHO)(H)3	O(CCH)	124.1100	0.000	1	124.1100	0.000	1	124.1100	0.000	1	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:N-1:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(N)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(N)(O)	C(CNO)(H)3	O(CCN)	97.5857	0.000	1	97.5857	0.000	1	97.5857	0.000	1	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:Br-1:Br-1:Br-1:	C-3:	C(CBr3)(O)2	C(COO)(Br)3	O(CCO)	C(CBr3)(O)2	C(COO)(Br)3	O(CCO)	115.7755	1.903	6	115.7755	3.622	6	115.7755	3.622	6	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:Br-1:Br-1:H-1:	C-3:	C(CBr2H)(O)2	C(COO)(Br)2(H)	O(CCO)	C(CBr2H)(O)2	C(COO)(Br)2(H)	O(CCO)	116.2700	5.586	2	116.2700	31.205	2	116.2700	31.205	2	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(CBrHH)(O)2	C(COO)(Br)(H)2	O(CCO)	C(CBrHH)(O)2	C(COO)(Br)(H)2	O(CCO)	116.3895	4.157	2	116.3895	17.281	2	116.3895	17.281	2	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(O)2	C(COO)(Cl)3	O(CCO)	C(CCl3)(O)2	C(COO)(Cl)3	O(CCO)	115.6267	1.167	106	115.6267	1.362	106	115.6267	1.362	106	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(CCl2H)(O)2	C(COO)(Cl)2(H)	O(CCO)	C(CCl2H)(O)2	C(COO)(Cl)2(H)	O(CCO)	116.1478	1.960	36	116.1478	3.843	36	116.1478	3.843	36	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:Cl-1:F-1:F-1:	C-3:	C(CClFF)(O)2	C(COO)(Cl)(F)2	O(CCO)	C(CClFF)(O)2	C(COO)(Cl)(F)2	O(CCO)	115.2086	1.164	10	115.2086	1.354	10	115.2086	1.354	10	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(O)2	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(O)2	C(COO)(Cl)(H)2	O(CCO)	116.9983	3.977	20	116.9983	15.819	20	116.9983	15.819	20	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(O)2	C(COO)(F)3	O(CCO)	C(CF3)(O)2	C(COO)(F)3	O(CCO)	115.2308	1.751	389	115.2308	3.067	389	115.2308	3.067	389	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:F-1:F-1:H-1:	C-3:	C(CFFH)(O)2	C(COO)(F)2(H)	O(CCO)	C(CFFH)(O)2	C(COO)(F)2(H)	O(CCO)	116.1580	0.660	3	116.1580	0.436	3	116.1580	0.436	3	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:F-1:H-1:H-1:	C-3:	C(CFHH)(O)2	C(COO)(F)(H)2	O(CCO)	C(CFHH)(O)2	C(COO)(F)(H)2	O(CCO)	115.9490	4.130	2	115.9490	17.053	2	115.9490	17.053	2	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(O)2	C(COO)(H)3	O(CCO)	C(CH3)(O)2	C(COO)(H)3	O(CCO)	117.9460	2.662	343	117.9460	7.086	343	117.9460	7.086	343	116.3702	6.694	922	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:2:1:1:	3:	C-4:O-1:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(O)2	C(COO)(CN)(H)2	O(CCO)	C(CCHH)(O)2	C(COO)(CN)(H)2	O(CCO)	116.9800	1.271	2	116.9800	1.616	2	116.9800	1.616	2	117.3684	8.843	70	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:2:1:1:	3:	C-4:O-1:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(CHHN)(O)2	C(COO)(NC)(H)2	O(CCO)	C(CHHN)(O)2	C(COO)(NC)(H)2	O(CCO)	117.3580	2.210	2	117.3580	4.886	2	117.3580	4.886	2	117.3684	8.843	70	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:2:1:1:	3:	C-4:O-1:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(O)2	C(COO)(OC)(H)2	O(CCO)	C(CHHO)(O)2	C(COO)(OC)(H)2	O(CCO)	117.6039	3.208	28	117.6039	10.290	28	117.5120	9.047	52	117.3684	8.843	70	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:2:1:1:	3:	C-4:O-1:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(O)2	C(COO)(OH)(H)2	O(CCO)	C(CHHO)(O)2	C(COO)(OH)(H)2	O(CCO)	117.8794	2.165	12	117.8794	4.688	12	117.5120	9.047	52	117.3684	8.843	70	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:2:1:1:	3:	C-4:O-1:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(O)2	C(COO)(OP)(H)2	O(CCO)	C(CHHO)(O)2	C(COO)(OP)(H)2	O(CCO)	116.9300	3.386	12	116.9300	11.462	12	117.5120	9.047	52	117.3684	8.843	70	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:2:1:1:	3:	C-4:O-1:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(O)2	C(COO)(SC)(H)2	O(CCO)	C(CHHS)(O)2	C(COO)(SC)(H)2	O(CCO)	117.5335	2.885	12	117.5335	8.325	12	116.8919	10.591	14	117.3684	8.843	70	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:2:1:1:	3:	C-4:O-1:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(O)2	C(COO)(SFe)(H)2	O(CCO)	C(CHHS)(O)2	C(COO)(SFe)(H)2	O(CCO)	113.0420	3.396	2	113.0420	11.530	2	116.8919	10.591	14	117.3684	8.843	70	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:2:2:1:	3:	C-4:O-1:O-1:	C-3:S-2:S-2:H-1:	C-3:	C(CHSS)(O)2	C(COO)(SC)2(H)	O(CCO)	C(CHSS)(O)2	C(COO)(SC)2(H)	O(CCO)	116.2790	1.352	6	116.2790	1.827	6	116.2790	1.827	6	116.2790	1.827	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:H-1:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(H)(O)	C(C[6a]C[6a]2)(CHO)(H)2	O(CCH)	C(CC[6a]HH)(H)(O)	C(C[6a]C[6a]2)(CHO)(H)2	O(CCH)	127.1300	0.000	1	127.1300	0.000	1	127.1300	0.000	1	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CCH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CCH)(COO)(H)2	O(CCO)	118.3275	2.724	2	118.3275	7.423	2	117.9295	1.823	116	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(COO)2(H)2	O(CCO)	C(CCHH)(O)2	C(COO)2(H)2	O(CCO)	117.9225	1.337	114	117.9225	1.787	114	117.9295	1.823	116	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(COO)(NCC)(H)2	O(CCO)	C(CHHN)(O)2	C(COO)(NCC)(H)2	O(CCO)	117.5195	1.496	16	117.5195	2.239	16	117.4186	4.542	90	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(COO)(NCH)(H)2	O(CCO)	C(CHHN)(O)2	C(COO)(NCH)(H)2	O(CCO)	117.3934	2.266	72	117.3934	5.135	72	117.4186	4.542	90	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(COO)(NHS)(H)2	O(CCO)	C(CHHN)(O)2	C(COO)(NHS)(H)2	O(CCO)	117.5180	2.413	2	117.5180	5.821	2	117.4186	4.542	90	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C-3:S-3:H-1:H-1:	C-3:	C(CHHS)(O)2	C(COO)(SCO)(H)2	O(CCO)	C(CHHS)(O)2	C(COO)(SCO)(H)2	O(CCO)	116.6980	0.208	2	116.6980	0.043	2	116.6980	0.043	2	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(O)2	C(C[5]C[5]N[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(O)2	C(C[5]C[5]N[5])(COO)(H)2	O(CCO)	117.5070	2.652	2	117.5070	7.031	2	116.2356	2.526	14	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(O)2	C(C[5]N[5]2)(COO)(H)2	O(CCO)	C(CC[5]HH)(O)2	C(C[5]N[5]2)(COO)(H)2	O(CCO)	116.0237	1.415	12	116.0237	2.003	12	116.2356	2.526	14	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	117.7164	2.122	14	117.7164	4.502	14	117.7164	4.502	14	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(O)2	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(O)2	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	117.9199	1.056	12	117.9199	1.115	12	118.0435	1.825	188	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	118.0520	1.371	176	118.0520	1.879	176	118.0435	1.825	188	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-3:H-1:O-1:	C-3:	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(H)(O)	O(CCO)	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(H)(O)	O(CCO)	117.6575	1.485	8	117.6575	2.206	8	117.6575	2.206	8	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(NC[6]H)(COO)(H)2	O(CCO)	C(CHHN)(O)2	C(NC[6]H)(COO)(H)2	O(CCO)	116.9585	2.807	2	116.9585	7.876	2	117.4878	5.309	20	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(NC[6a]C)(COO)(H)2	O(CCO)	C(CHHN)(O)2	C(NC[6a]C)(COO)(H)2	O(CCO)	117.6069	2.343	12	117.6069	5.488	12	117.4878	5.309	20	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(NC[6a]H)(COO)(H)2	O(CCO)	C(CHHN)(O)2	C(NC[6a]H)(COO)(H)2	O(CCO)	117.4260	2.524	6	117.4260	6.373	6	117.4878	5.309	20	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(O)2	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(O)2	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	116.8172	2.689	19	116.8172	7.231	19	116.8123	8.422	53	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(O)2	C(N[5]C[5,6a]N[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(O)2	C(N[5]C[5,6a]N[5])(COO)(H)2	O(CCO)	116.7053	1.543	6	116.7053	2.382	6	116.8123	8.422	53	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(O)2	C(N[5]C[5]2)(COO)(H)2	O(CCO)	C(CN[5]HH)(O)2	C(N[5]C[5]2)(COO)(H)2	O(CCO)	116.9096	3.008	22	116.9096	9.045	22	116.8123	8.422	53	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(O)2	C(N[5]C[5]N[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(O)2	C(N[5]C[5]N[5])(COO)(H)2	O(CCO)	116.5165	5.567	2	116.5165	30.992	2	116.8123	8.422	53	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(O)2	C(N[5]C[5]S[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(O)2	C(N[5]C[5]S[5])(COO)(H)2	O(CCO)	117.7305	7.746	2	117.7305	60.006	2	116.8123	8.422	53	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(O)2	C(N[5]N[5]2)(COO)(H)2	O(CCO)	C(CN[5]HH)(O)2	C(N[5]N[5]2)(COO)(H)2	O(CCO)	115.3945	2.959	2	115.3945	8.757	2	116.8123	8.422	53	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(O)2	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(O)2	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	117.0711	1.834	10	117.0711	3.364	10	117.1969	3.112	28	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(O)2	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(O)2	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)	116.8895	2.594	2	116.8895	6.731	2	117.1969	3.112	28	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(O)2	C(N[5a]C[5a]2)(COO)(H)2	O(CCO)	C(CN[5a]HH)(O)2	C(N[5a]C[5a]2)(COO)(H)2	O(CCO)	118.9540	1.715	2	118.9540	2.943	2	117.1969	3.112	28	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(O)2	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(O)2	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	117.0755	1.388	12	117.0755	1.926	12	117.1969	3.112	28	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(O)2	C(N[5a]N[5a]2)(COO)(H)2	O(CCO)	C(CN[5a]HH)(O)2	C(N[5a]N[5a]2)(COO)(H)2	O(CCO)	117.1050	4.021	2	117.1050	16.165	2	117.1969	3.112	28	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(O)2	C(N[6]C[6]2)(COO)(H)2	O(CCO)	C(CN[6]HH)(O)2	C(N[6]C[6]2)(COO)(H)2	O(CCO)	116.6600	2.085	44	116.6600	4.347	44	116.6600	4.347	44	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(O)2	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(O)2	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	116.6698	2.801	20	116.6698	7.847	20	116.6698	7.847	20	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:1:1:	3:	C-4:O-1:S-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(O)(S)	C(C[5]N[5]2)(COS)(H)2	O(CCS)	C(CC[5]HH)(O)(S)	C(C[5]N[5]2)(COS)(H)2	O(CCS)	115.3787	1.087	3	115.3787	1.182	3	115.3787	1.182	3	117.5569	3.837	601	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:2:1:	3:	C-4:O-1:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(COO)2(OH)(H)	O(CCO)	C(CCHO)(O)2	C(COO)2(OH)(H)	O(CCO)	117.2135	1.459	8	117.2135	2.129	8	117.2135	2.129	8	117.2670	2.712	150	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:2:1:	3:	C-4:O-1:O-1:	C[6]-3:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(O)2	C(C[6]C[6]2)(COO)(OH)(H)	O(CCO)	C(CC[6]HO)(O)2	C(C[6]C[6]2)(COO)(OH)(H)	O(CCO)	117.8495	1.867	2	117.8495	3.487	2	117.8495	3.487	2	117.2670	2.712	150	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:2:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	117.2226	2.356	10	117.2226	5.553	10	117.2617	2.770	140	117.2670	2.712	150	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:2:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)	117.2647	1.612	130	117.2647	2.597	130	117.2617	2.770	140	117.2670	2.712	150	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:3:1:	3:	C-4:H-1:O-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[5a]C[6a]H)(H)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	O(CCH)	C(CC[5a]C[6a]H)(H)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	O(CCH)	126.4360	0.000	1	126.4360	0.000	1	126.4360	0.000	1	117.7997	7.088	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CHO)(COO)(NCH)(H)	O(CCO)	C(CCHN)(O)2	C(CHO)(COO)(NCH)(H)	O(CCO)	118.4555	7.802	2	118.4555	60.864	2	118.4555	60.864	2	117.7997	7.088	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(COO)2(H)	O(CCO)	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(COO)2(H)	O(CCO)	117.5182	1.444	4	117.5182	2.086	4	117.5182	2.086	4	117.7997	7.088	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CCO)	C(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CCO)	117.2469	0.845	8	117.2469	0.714	8	117.2469	0.714	8	117.7997	7.088	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(O)2	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	C(CC[6a]2H)(O)2	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	117.7278	1.948	12	117.7278	3.795	12	117.7278	3.795	12	117.7997	7.088	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:3:1:	3:	C-4:O-1:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(O)2	C(N[5]C[5]2)2(COO)(H)	O(CCO)	C(CN[5]2H)(O)2	C(N[5]C[5]2)2(COO)(H)	O(CCO)	116.0315	0.250	2	116.0315	0.062	2	116.0315	0.062	2	117.7997	7.088	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:3:2:	3:	C-4:O-1:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(O)2	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)	C(CC[6a]2O)(O)2	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)	117.5310	1.365	22	117.5310	1.863	22	117.5310	1.863	22	117.5310	1.863	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:3:3:3:	3:	C-4:O-1:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(O)2	C(C[6a]C[6a]2)3(COO)	O(CCO)	C(CC[6a]3)(O)2	C(C[6a]C[6a]2)3(COO)	O(CCO)	117.9680	1.367	22	117.9680	1.870	22	117.9680	1.870	22	117.9680	1.870	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:H-1:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(H)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	O(CCH)	C(CC[5a]CH)(H)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	O(CCH)	126.9180	0.000	1	126.9180	0.000	1	126.9180	0.000	1	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(H)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	O(CCH)	C(CC[6a]CH)(H)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	O(CCH)	125.8760	0.000	1	125.8760	0.000	1	125.8760	0.000	1	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:H-1:O-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(H)(O)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHO)(H)	O(CCH)	C(CC[6a]C[6]H)(H)(O)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHO)(H)	O(CCH)	125.8030	0.000	1	125.8030	0.000	1	125.8030	0.000	1	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(O)2	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	O(CCO)	C(CC[5a]CH)(O)2	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	O(CCO)	116.8983	1.160	4	116.8983	1.347	4	116.8983	1.347	4	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	C[5a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[5a]C[6]H)(O)2	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(COO)(H)	O(CCO)	C(CC[5a]C[6]H)(O)2	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(COO)(H)	O(CCO)	117.1570	0.584	2	117.1570	0.341	2	117.1570	0.341	2	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCO)	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCO)	118.6600	1.711	2	118.6600	2.928	2	118.1834	2.083	28	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	118.1467	1.454	26	118.1467	2.113	26	118.1834	2.083	28	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CCO)	C(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CCO)	116.8723	0.985	6	116.8723	0.970	6	116.8723	0.970	6	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(NC[4]H)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(NC[4]H)(CCCH)(COO)(H)	O(CCO)	117.8970	1.314	8	117.8970	1.727	8	117.8970	1.727	8	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(O)2	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)	C(CN[5]CH)(O)2	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)	116.6801	1.291	10	116.6801	1.666	10	116.5581	2.042	14	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(O)2	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CCO)	C(CN[5]CH)(O)2	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CCO)	116.2530	1.917	4	116.2530	3.677	4	116.5581	2.042	14	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CCHH)(COO)(H)	O(CCO)	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CCHH)(COO)(H)	O(CCO)	116.6762	2.671	12	116.6762	7.132	12	116.9299	4.026	34	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	O(CCO)	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	O(CCO)	116.9704	1.529	18	116.9704	2.337	18	116.9299	4.026	34	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:1:	3:	C-4:O-1:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	O(CCO)	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	O(CCO)	117.5083	2.043	4	117.5083	4.173	4	116.9299	4.026	34	117.5907	5.161	99	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:2:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	O(CCH)	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	O(CCH)	123.8780	0.000	1	123.8780	0.000	1	123.5005	0.285	2	117.7696	6.255	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:2:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	O(CCH)	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	O(CCH)	123.1230	0.000	1	123.1230	0.000	1	123.5005	0.285	2	117.7696	6.255	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:2:	3:	C-4:O-1:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(O)2	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCO)	C(CC[6a]CO)(O)2	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCO)	117.0087	0.408	4	117.0087	0.167	4	116.9509	1.421	14	117.7696	6.255	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:2:	3:	C-4:O-1:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(O)2	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	C(CC[6a]CO)(O)2	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	116.9277	1.412	10	116.9277	1.994	10	116.9509	1.421	14	117.7696	6.255	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:3:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	O(CCH)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	O(CCH)	135.0540	0.000	1	135.0540	0.000	1	127.4557	43.420	3	125.6780	41.587	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:3:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	O(CCH)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	O(CCH)	123.6565	0.487	2	123.6565	0.237	2	127.4557	43.420	3	125.6780	41.587	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:3:3:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:N-3:	C-3:	C(CC[6a]CN)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	O(CCH)	C(CC[6a]CN)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	O(CCH)	120.3450	0.000	1	120.3450	0.000	1	120.3450	0.000	1	125.6780	41.587	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:4:3:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	O(CCH)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	O(CCH)	126.0020	1.863	2	126.0020	3.469	2	126.0020	3.469	2	121.4690	29.188	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	3:4:4:3:	3:	C-4:O-1:O-1:	C[6a]-3:C-4:N-4:C-3:	C-3:	C(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(CH3)(NH3)(COO)	O(CCO)	C(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(CH3)(NH3)(COO)	O(CCO)	116.9360	1.379	2	116.9360	1.901	2	116.9360	1.901	2	121.4690	29.188	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:2:2:3:	3:	C-4:H-1:O-1:	C-4:S-2:S-2:C-3:	C-3:	C(CCSS)(H)(O)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	O(CCH)	C(CCSS)(H)(O)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	O(CCH)	123.8070	0.735	2	123.8070	0.541	2	123.8070	0.541	2	123.8070	0.541	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:2:3:1:	3:	C-4:H-1:O-1:	C-4:O-2:C-3:H-1:	C-3:	C(CCHO)(H)(O)	C(CC[5a]HH)(ON[6])(CHO)(H)	O(CCH)	C(CCHO)(H)(O)	C(CC[5a]HH)(ON[6])(CHO)(H)	O(CCH)	124.4740	0.000	1	124.4740	0.000	1	124.4740	0.000	1	124.4740	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CCCH)(CHO)(H)2	O(CCH)	C(CCHH)(H)(O)	C(CCCH)(CHO)(H)2	O(CCH)	127.3260	0.000	1	127.3260	0.000	1	125.5258	2.711	14	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CCHH)(CHO)(H)2	O(CCH)	C(CCHH)(H)(O)	C(CCHH)(CHO)(H)2	O(CCH)	123.4540	0.000	1	123.4540	0.000	1	125.5258	2.711	14	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CCHN)(CHO)(H)2	O(CCH)	C(CCHH)(H)(O)	C(CCHN)(CHO)(H)2	O(CCH)	124.9850	0.127	4	124.9850	0.016	4	125.5258	2.711	14	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CC[5a]C[6a]H)(CHO)(H)2	O(CCH)	C(CCHH)(H)(O)	C(CC[5a]C[6a]H)(CHO)(H)2	O(CCH)	124.6230	0.000	1	124.6230	0.000	1	125.5258	2.711	14	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CC[6a]CH)(CHO)(H)2	O(CCH)	C(CCHH)(H)(O)	C(CC[6a]CH)(CHO)(H)2	O(CCH)	126.2097	2.635	4	126.2097	6.941	4	125.5258	2.711	14	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CC[6a]C[5]H)(CHO)(H)2	O(CCH)	C(CCHH)(H)(O)	C(CC[6a]C[5]H)(CHO)(H)2	O(CCH)	125.0690	0.000	1	125.0690	0.000	1	125.5258	2.711	14	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CC[6a]HP)(CHO)(H)2	O(CCH)	C(CCHH)(H)(O)	C(CC[6a]HP)(CHO)(H)2	O(CCH)	125.0040	0.000	1	125.0040	0.000	1	125.5258	2.711	14	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CSi2H)(CHO)(H)2	O(CCH)	C(CCHH)(H)(O)	C(CSi2H)(CHO)(H)2	O(CCH)	127.1060	0.000	1	127.1060	0.000	1	125.5258	2.711	14	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(H)(O)	C(C[3]C[3]2C)(CHO)(H)2	O(CCH)	C(CC[3]HH)(H)(O)	C(C[3]C[3]2C)(CHO)(H)2	O(CCH)	127.2590	0.000	1	127.2590	0.000	1	127.2590	0.000	1	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(H)(O)	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	O(CCH)	C(CC[5,5]HH)(H)(O)	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	O(CCH)	126.8230	0.000	1	126.8230	0.000	1	126.8230	0.000	1	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(H)(O)	C(C[5]C[5]N[5]C)(CHO)(H)2	O(CCH)	C(CC[5]HH)(H)(O)	C(C[5]C[5]N[5]C)(CHO)(H)2	O(CCH)	126.4920	0.000	1	126.4920	0.000	1	126.4920	0.000	1	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[5,6]C[6]H)(CHO)(H)2	O(CCH)	C(CC[6]HH)(H)(O)	C(C[6]C[5,6]C[6]H)(CHO)(H)2	O(CCH)	125.4345	0.627	2	125.4345	0.393	2	125.4942	0.492	8	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[5a,6]C[6]H)(CHO)(H)2	O(CCH)	C(CC[6]HH)(H)(O)	C(C[6]C[5a,6]C[6]H)(CHO)(H)2	O(CCH)	126.9140	0.000	1	126.9140	0.000	1	125.4942	0.492	8	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[6,6]C[6]H)(CHO)(H)2	O(CCH)	C(CC[6]HH)(H)(O)	C(C[6]C[6,6]C[6]H)(CHO)(H)2	O(CCH)	125.2400	0.576	2	125.2400	0.331	2	125.4942	0.492	8	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[6,6a]C[5,6]H)(CHO)(H)2	O(CCH)	C(CC[6]HH)(H)(O)	C(C[6]C[6,6a]C[5,6]H)(CHO)(H)2	O(CCH)	124.8780	0.000	1	124.8780	0.000	1	125.4942	0.492	8	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[6,6a]C[6]H)(CHO)(H)2	O(CCH)	C(CC[6]HH)(H)(O)	C(C[6]C[6,6a]C[6]H)(CHO)(H)2	O(CCH)	125.6990	0.000	1	125.6990	0.000	1	125.4942	0.492	8	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[6]2H)(CHO)(H)2	O(CCH)	C(CC[6]HH)(H)(O)	C(C[6]C[6]2H)(CHO)(H)2	O(CCH)	125.1140	0.000	1	125.1140	0.000	1	125.4942	0.492	8	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(H)(O)	C(NFeCC)(CHO)(H)2	O(CCH)	C(CHHN)(H)(O)	C(NFeCC)(CHO)(H)2	O(CCH)	117.2420	0.000	1	117.2420	0.000	1	117.2420	0.000	1	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(H)(O)	C(PC[6a]2Ni)(CHO)(H)2	O(CCH)	C(CHHP)(H)(O)	C(PC[6a]2Ni)(CHO)(H)2	O(CCH)	121.6960	0.000	1	121.6960	0.000	1	121.6960	0.000	1	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(O)2	C(CCHH)(COO)(Br)(H)	O(CCO)	C(CBrCH)(O)2	C(CCHH)(COO)(Br)(H)	O(CCO)	116.9912	1.527	6	116.9912	2.330	6	116.9912	2.330	6	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(O)2	C(CCHH)(COO)(Cl)(H)	O(CCO)	C(CClCH)(O)2	C(CCHH)(COO)(Cl)(H)	O(CCO)	116.9602	1.998	6	116.9602	3.993	6	116.9602	3.993	6	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(O)2	C(CCFF)(COO)(F)2	O(CCO)	C(CCFF)(O)2	C(CCFF)(COO)(F)2	O(CCO)	114.9768	1.295	14	114.9768	1.678	14	114.9768	1.678	14	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CCCH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CCCH)(COO)(H)2	O(CCO)	117.9695	1.270	53	117.9695	1.612	53	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CCCO)(COO)(H)2	O(CCO)	118.0298	1.871	30	118.0298	3.501	30	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CCHH)(COO)(H)2	O(CCO)	118.3811	1.957	576	118.3811	3.831	576	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CCHN)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CCHN)(COO)(H)2	O(CCO)	117.5815	1.006	22	117.5815	1.012	22	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CCHO)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CCHO)(COO)(H)2	O(CCO)	118.7676	1.824	20	118.7676	3.326	20	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CC[5]HH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CC[5]HH)(COO)(H)2	O(CCO)	117.7335	1.397	4	117.7335	1.951	4	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CC[5]HN)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CC[5]HN)(COO)(H)2	O(CCO)	117.0962	1.224	4	117.0962	1.498	4	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CC[5]HO)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CC[5]HO)(COO)(H)2	O(CCO)	117.7500	0.407	2	117.7500	0.166	2	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CC[5a]HH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CC[5a]HH)(COO)(H)2	O(CCO)	117.5330	2.479	6	117.5330	6.145	6	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CC[6]HH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CC[6]HH)(COO)(H)2	O(CCO)	118.6100	6.590	2	118.6100	43.431	2	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CC[6a]CH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CC[6a]CH)(COO)(H)2	O(CCO)	118.0583	3.055	28	118.0583	9.330	28	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CC[6a]HH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CC[6a]HH)(COO)(H)2	O(CCO)	117.2694	1.180	25	117.2694	1.392	25	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CC[6a]HN)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CC[6a]HN)(COO)(H)2	O(CCO)	117.7835	1.508	2	117.7835	2.275	2	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CC[6a]HO)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CC[6a]HO)(COO)(H)2	O(CCO)	118.3420	1.146	2	118.3420	1.312	2	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CH3)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CH3)(COO)(H)2	O(CCO)	117.9363	3.608	16	117.9363	13.018	16	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CHHN)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CHHN)(COO)(H)2	O(CCO)	117.8183	1.248	44	117.8183	1.556	44	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CHHO)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CHHO)(COO)(H)2	O(CCO)	118.3615	1.428	2	118.3615	2.038	2	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CHHP)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CHHP)(COO)(H)2	O(CCO)	117.7859	4.082	12	117.7859	16.660	12	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CHHS)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CHHS)(COO)(H)2	O(CCO)	118.2639	6.132	8	118.2639	37.596	8	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CN[5]HH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CN[5]HH)(COO)(H)2	O(CCO)	117.4202	1.701	8	117.4202	2.894	8	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CN[5a]HH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CN[5a]HH)(COO)(H)2	O(CCO)	117.9680	4.341	4	117.9680	18.843	4	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CN[6]CH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CN[6]CH)(COO)(H)2	O(CCO)	117.3285	0.924	2	117.3285	0.854	2	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(O)2	C(CN[6]HH)(COO)(H)2	O(CCO)	C(CCHH)(O)2	C(CN[6]HH)(COO)(H)2	O(CCO)	117.7272	0.549	8	117.7272	0.301	8	118.2099	4.236	880	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:N-1:	C-3:	C(CCHN)(O)2	C(CC[6a]HH)(COO)(H)(N)	O(CCO)	C(CCHN)(O)2	C(CC[6a]HH)(COO)(H)(N)	O(CCO)	117.2175	7.076	4	117.2175	50.073	4	117.2175	50.073	4	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C-4:C-3:H-1:O-1:	C-3:	C(CCHO)(O)2	C(CCHO)(COO)(H)(O)	O(CCO)	C(CCHO)(O)2	C(CCHO)(COO)(H)(O)	O(CCO)	117.2044	3.296	18	117.2044	10.862	18	117.2044	10.862	18	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(O)2	C(C[5,6]O[5,6]C[5]C[6])(COO)(H)2	O(CCO)	C(CC[5,6]HH)(O)2	C(C[5,6]O[5,6]C[5]C[6])(COO)(H)2	O(CCO)	117.6335	2.666	2	117.6335	7.110	2	117.6335	7.110	2	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(COO)(H)2	O(CCO)	118.5320	1.482	2	118.5320	2.197	2	117.8145	5.891	4	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(O)2	C(C[5]N[5,6]C[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(O)2	C(C[5]N[5,6]C[5]C)(COO)(H)2	O(CCO)	117.0970	3.663	2	117.0970	13.416	2	117.8145	5.891	4	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(O)2	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	C(CC[6]HH)(O)2	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	118.2418	1.484	18	118.2418	2.201	18	118.0411	1.715	28	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(O)2	C(C[6]C[6]2N)(COO)(H)2	O(CCO)	C(CC[6]HH)(O)2	C(C[6]C[6]2N)(COO)(H)2	O(CCO)	117.3620	1.135	4	117.3620	1.288	4	118.0411	1.715	28	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(O)2	C(C[6]C[6]N[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(O)2	C(C[6]C[6]N[6]H)(COO)(H)2	O(CCO)	117.8918	0.680	6	117.8918	0.462	6	118.0411	1.715	28	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(NC3)(COO)(H)2	O(CCO)	C(CHHN)(O)2	C(NC3)(COO)(H)2	O(CCO)	116.5573	4.127	64	116.5573	17.035	64	116.9023	4.958	398	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(NCCH)(COO)(H)2	O(CCO)	C(CHHN)(O)2	C(NCCH)(COO)(H)2	O(CCO)	116.5359	2.332	84	116.5359	5.437	84	116.9023	4.958	398	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(NCCO)(COO)(H)2	O(CCO)	C(CHHN)(O)2	C(NCCO)(COO)(H)2	O(CCO)	116.4998	1.386	4	116.4998	1.921	4	116.9023	4.958	398	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(NCHH)(COO)(H)2	O(CCO)	C(CHHN)(O)2	C(NCHH)(COO)(H)2	O(CCO)	117.0187	1.532	72	117.0187	2.348	72	116.9023	4.958	398	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(NC[6]CH)(COO)(H)2	O(CCO)	C(CHHN)(O)2	C(NC[6]CH)(COO)(H)2	O(CCO)	116.3425	0.965	2	116.3425	0.932	2	116.9023	4.958	398	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(O)2	C(NH3)(COO)(H)2	O(CCO)	C(CHHN)(O)2	C(NH3)(COO)(H)2	O(CCO)	117.1768	1.176	172	117.1768	1.383	172	116.9023	4.958	398	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	N[3x6]-4:C-3:H-1:H-1:	C-3:	C(CN[3x6]HH)(O)2	C(N[3x6]C[6,6]3)(COO)(H)2	O(CCO)	C(CN[3x6]HH)(O)2	C(N[3x6]C[6,6]3)(COO)(H)2	O(CCO)	116.3205	5.386	14	116.3205	29.012	14	116.3205	29.012	14	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	N[5,5]-4:C-3:H-1:H-1:	C-3:	C(CN[5,5]HH)(O)2	C(N[5,5]Ga[4x5]C[5]2)(COO)(H)2	O(CCO)	C(CN[5,5]HH)(O)2	C(N[5,5]Ga[4x5]C[5]2)(COO)(H)2	O(CCO)	113.3150	0.000	1	113.3150	0.000	1	113.3150	0.000	1	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	N[5]-4:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(O)2	C(N[5]C[5]2H)(COO)(H)2	O(CCO)	C(CN[5]HH)(O)2	C(N[5]C[5]2H)(COO)(H)2	O(CCO)	117.0765	2.331	2	117.0765	5.435	2	117.0765	5.435	2	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(O)2	C(N[6]C[6]2H)(COO)(H)2	O(CCO)	C(CN[6]HH)(O)2	C(N[6]C[6]2H)(COO)(H)2	O(CCO)	116.4000	0.991	2	116.4000	0.983	2	116.4000	0.983	2	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	P-4:C-3:F-1:F-1:	C-3:	C(CFFP)(O)2	C(PC[6a]3)(COO)(F)2	O(CCO)	C(CFFP)(O)2	C(PC[6a]3)(COO)(F)2	O(CCO)	114.2815	0.631	2	114.2815	0.399	2	114.2815	0.399	2	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(O)2	C(PO3)(COO)(H)2	O(CCO)	C(CHHP)(O)2	C(PO3)(COO)(H)2	O(CCO)	117.9942	0.527	4	117.9942	0.277	4	117.9942	0.277	4	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(O)2	C(SC[6a]OO)(COO)(H)2	O(CCO)	C(CHHS)(O)2	C(SC[6a]OO)(COO)(H)2	O(CCO)	116.6960	1.486	2	116.6960	2.209	2	116.6960	2.209	2	117.8776	6.242	1414	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(O)2	C(CCCH)(COO)(NC)(H)	O(CCO)	C(CCHN)(O)2	C(CCCH)(COO)(NC)(H)	O(CCO)	117.5053	0.887	6	117.5053	0.787	6	117.4810	2.906	22	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(O)2	C(CCCS)(COO)(NRu)(H)	O(CCO)	C(CCHN)(O)2	C(CCCS)(COO)(NRu)(H)	O(CCO)	119.1252	2.754	4	119.1252	7.587	4	117.4810	2.906	22	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(O)2	C(CCHH)(COO)(NC)(H)	O(CCO)	C(CCHN)(O)2	C(CCHH)(COO)(NC)(H)	O(CCO)	116.8670	1.358	4	116.8670	1.843	4	117.4810	2.906	22	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NC)(H)	O(CCO)	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NC)(H)	O(CCO)	117.1255	1.447	2	117.1255	2.095	2	117.4810	2.906	22	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NN)(H)	O(CCO)	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NN)(H)	O(CCO)	116.6172	0.903	4	116.6172	0.815	4	117.4810	2.906	22	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(O)2	C(CH3)(COO)(NC)(H)	O(CCO)	C(CCHN)(O)2	C(CH3)(COO)(NC)(H)	O(CCO)	117.4305	2.948	2	117.4305	8.690	2	117.4810	2.906	22	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(CCCH)(COO)(OC)(H)	O(CCO)	C(CCHO)(O)2	C(CCCH)(COO)(OC)(H)	O(CCO)	117.8083	1.298	4	117.8083	1.686	4	117.1403	2.849	521	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(CCHH)(COO)(OH)(H)	O(CCO)	C(CCHO)(O)2	C(CCHH)(COO)(OH)(H)	O(CCO)	117.5092	1.997	44	117.5092	3.990	44	117.1403	2.849	521	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(CCHO)(COO)(OC)(H)	O(CCO)	C(CCHO)(O)2	C(CCHO)(COO)(OC)(H)	O(CCO)	116.7435	2.047	46	116.7435	4.190	46	117.1403	2.849	521	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(CCHO)(COO)(OH)(H)	O(CCO)	C(CCHO)(O)2	C(CCHO)(COO)(OH)(H)	O(CCO)	117.1514	1.546	405	117.1514	2.390	405	117.1403	2.849	521	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(CC[5]HH)(COO)(OH)(H)	O(CCO)	C(CCHO)(O)2	C(CC[5]HH)(COO)(OH)(H)	O(CCO)	117.8370	1.441	2	117.8370	2.077	2	117.1403	2.849	521	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(CC[5]HO)(COO)(OH)(H)	O(CCO)	C(CCHO)(O)2	C(CC[5]HO)(COO)(OH)(H)	O(CCO)	116.9235	2.410	4	116.9235	5.808	4	117.1403	2.849	521	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(CCl3)(COO)(OH)(H)	O(CCO)	C(CCHO)(O)2	C(CCl3)(COO)(OH)(H)	O(CCO)	117.4590	1.226	2	117.4590	1.503	2	117.1403	2.849	521	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(CH3)(COO)(OH)(H)	O(CCO)	C(CCHO)(O)2	C(CH3)(COO)(OH)(H)	O(CCO)	116.1172	4.340	6	116.1172	18.834	6	117.1403	2.849	521	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(CHHN)(COO)(OH)(H)	O(CCO)	C(CCHO)(O)2	C(CHHN)(COO)(OH)(H)	O(CCO)	116.4845	2.751	2	116.4845	7.570	2	117.1403	2.849	521	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(O)2	C(CHHO)(COO)(OH)(H)	O(CCO)	C(CCHO)(O)2	C(CHHO)(COO)(OH)(H)	O(CCO)	117.3298	0.941	6	117.3298	0.885	6	117.1403	2.849	521	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:2:1:	3:	C-4:O-1:O-1:	C-4:C-3:S-2:H-1:	C-3:	C(CCHS)(O)2	C(CCHH)(COO)(SH)(H)	O(CCO)	C(CCHS)(O)2	C(CCHH)(COO)(SH)(H)	O(CCO)	117.3005	1.689	2	117.3005	2.854	2	117.3005	2.854	2	117.1546	2.845	545	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:C-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(C)(O)	C(CCCH)(CCO)(NCH)(H)	O(CCC)	C(CCHN)(C)(O)	C(CCCH)(CCO)(NCH)(H)	O(CCC)	118.0760	0.000	1	118.0760	0.000	1	118.0760	0.000	1	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:H-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(H)(O)	C(CCHH)(CHO)(NCH)(H)	O(CCH)	C(CCHN)(H)(O)	C(CCHH)(CHO)(NCH)(H)	O(CCH)	123.7700	0.000	1	123.7700	0.000	1	123.7700	0.000	1	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CC[5]2H)(COO)2(H)	O(CCO)	C(CCCH)(O)2	C(CC[5]2H)(COO)2(H)	O(CCO)	117.3450	0.350	4	117.3450	0.122	4	117.6078	2.408	6	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CC[6a]HH)(COO)2(H)	O(CCO)	C(CCCH)(O)2	C(CC[6a]HH)(COO)2(H)	O(CCO)	118.1335	3.293	2	118.1335	10.844	2	117.6078	2.408	6	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CCCH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(O)2	C(CCCH)(COO)(NCH)(H)	O(CCO)	117.3054	1.293	74	117.3054	1.671	74	117.4229	3.238	397	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CCHH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(O)2	C(CCHH)(COO)(NCH)(H)	O(CCO)	117.4429	1.712	86	117.4429	2.932	86	117.4229	3.238	397	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CCHH)(COO)(NHH)(H)	O(CCO)	C(CCHN)(O)2	C(CCHH)(COO)(NHH)(H)	O(CCO)	117.8065	2.261	2	117.8065	5.110	2	117.4229	3.238	397	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CCHO)(COO)(NCH)(H)	O(CCO)	C(CCHN)(O)2	C(CCHO)(COO)(NCH)(H)	O(CCO)	117.8032	1.349	17	117.8032	1.821	17	117.4229	3.238	397	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[5]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(O)2	C(CC[5]HH)(COO)(NCH)(H)	O(CCO)	116.7973	1.008	6	116.7973	1.016	6	117.4229	3.238	397	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[5a]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(O)2	C(CC[5a]HH)(COO)(NCH)(H)	O(CCO)	117.5617	1.159	16	117.5617	1.342	16	117.4229	3.238	397	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	117.5108	2.170	48	117.5108	4.708	48	117.4229	3.238	397	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(O)2	C(CC[6a]HH)(COO)(NHS)(H)	O(CCO)	116.1265	0.298	2	116.1265	0.089	2	117.4229	3.238	397	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CH3)(COO)(NCH)(H)	O(CCO)	C(CCHN)(O)2	C(CH3)(COO)(NCH)(H)	O(CCO)	117.6713	1.990	100	117.6713	3.959	100	117.4229	3.238	397	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(O)2	C(CHHO)(COO)(NCH)(H)	O(CCO)	C(CCHN)(O)2	C(CHHO)(COO)(NCH)(H)	O(CCO)	116.8753	2.150	46	116.8753	4.624	46	117.4229	3.238	397	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[5]HH)(NCuC)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CC[5]HH)(NCuC)(COO)(H)	O(CCO)	119.9062	3.900	4	119.9062	15.208	4	119.1023	10.694	6	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CHHS)(NNiC)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CHHS)(NNiC)(COO)(H)	O(CCO)	117.4945	0.301	2	117.4945	0.090	2	119.1023	10.694	6	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:3:3:1:	3:	C-4:O-1:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(O)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(COO)(H)	O(CCO)	C(CC[6a]C[6]H)(O)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(COO)(H)	O(CCO)	117.6870	1.448	2	117.6870	2.097	2	117.6870	2.097	2	117.4682	3.415	413	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	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)	O(CClC)	C(CCHN)(Cl)(O)	C(CC[6a]HH)(NCCH)(CClO)(H)	O(CClC)	125.4520	0.000	1	125.4520	0.000	1	125.4520	0.000	1	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CB[5]HH)(CCCH)(CHO)(H)	O(CCH)	C(CCCH)(H)(O)	C(CB[5]HH)(CCCH)(CHO)(H)	O(CCH)	126.2970	0.000	1	126.2970	0.000	1	126.4256	3.506	7	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CCHH)(CH3)(CHO)(H)	O(CCH)	C(CCCH)(H)(O)	C(CCHH)(CH3)(CHO)(H)	O(CCH)	129.5770	0.000	1	129.5770	0.000	1	126.4256	3.506	7	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	O(CCH)	C(CCCH)(H)(O)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	O(CCH)	126.3520	0.000	1	126.3520	0.000	1	126.4256	3.506	7	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CC[6a]CH)(CCHH)(CHO)(H)	O(CCH)	C(CCCH)(H)(O)	C(CC[6a]CH)(CCHH)(CHO)(H)	O(CCH)	124.9300	0.000	1	124.9300	0.000	1	126.4256	3.506	7	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(H)	O(CCH)	C(CCCH)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(H)	O(CCH)	127.1000	0.287	2	127.1000	0.082	2	126.4256	3.506	7	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CC[6a]HN)(CCCH)(CHO)(H)	O(CCH)	C(CCCH)(H)(O)	C(CC[6a]HN)(CCCH)(CHO)(H)	O(CCH)	123.6230	0.000	1	123.6230	0.000	1	126.4256	3.506	7	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(H)(O)	C(C[6]S[6]2Si)(CH3)(CHO)(H)	O(CCH)	C(CC[6]CH)(H)(O)	C(C[6]S[6]2Si)(CH3)(CHO)(H)	O(CCH)	124.5930	0.134	2	124.5930	0.018	2	124.5930	0.018	2	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CCCH)(CC3)(COO)(H)	O(CCO)	C(CCCH)(O)2	C(CCCH)(CC3)(COO)(H)	O(CCO)	118.7548	0.347	4	118.7548	0.121	4	118.3281	2.271	34	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CCCH)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(O)2	C(CCCH)(CCHH)(COO)(H)	O(CCO)	118.0803	0.410	8	118.0803	0.168	8	118.3281	2.271	34	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CCHH)(CCHN)(COO)(H)	O(CCO)	C(CCCH)(O)2	C(CCHH)(CCHN)(COO)(H)	O(CCO)	118.0645	1.280	4	118.0645	1.638	4	118.3281	2.271	34	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CCHH)(CH3)(COO)(H)	O(CCO)	C(CCCH)(O)2	C(CCHH)(CH3)(COO)(H)	O(CCO)	118.4427	2.214	4	118.4427	4.903	4	118.3281	2.271	34	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CCHH)2(COO)(H)	O(CCO)	C(CCCH)(O)2	C(CCHH)2(COO)(H)	O(CCO)	118.0030	0.489	2	118.0030	0.239	2	118.3281	2.271	34	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CCHN)(CH3)(COO)(H)	O(CCO)	C(CCCH)(O)2	C(CCHN)(CH3)(COO)(H)	O(CCO)	117.7850	4.991	2	117.7850	24.908	2	118.3281	2.271	34	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CC[6a]HH)2(COO)(H)	O(CCO)	C(CCCH)(O)2	C(CC[6a]HH)2(COO)(H)	O(CCO)	120.9905	2.832	2	120.9905	8.020	2	118.3281	2.271	34	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CH3)2(COO)(H)	O(CCO)	C(CCCH)(O)2	C(CH3)2(COO)(H)	O(CCO)	118.2512	0.276	4	118.2512	0.076	4	118.3281	2.271	34	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CHHN)(CH3)(COO)(H)	O(CCO)	C(CCCH)(O)2	C(CHHN)(CH3)(COO)(H)	O(CCO)	117.8305	0.254	2	117.8305	0.064	2	118.3281	2.271	34	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(O)2	C(CHHN)2(COO)(H)	O(CCO)	C(CCCH)(O)2	C(CHHN)2(COO)(H)	O(CCO)	117.6210	1.512	2	117.6210	2.286	2	118.3281	2.271	34	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CCCH)(NCHH)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CCCH)(NCHH)(COO)(H)	O(CCO)	116.8972	1.538	10	116.8972	2.365	10	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CCCH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CCCH)(NH3)(COO)(H)	O(CCO)	117.0576	0.818	78	117.0576	0.669	78	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CCCS)(NCHH)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CCCS)(NCHH)(COO)(H)	O(CCO)	116.3035	0.348	4	116.3035	0.121	4	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CCHH)(NCHH)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CCHH)(NCHH)(COO)(H)	O(CCO)	116.7058	0.944	18	116.7058	0.891	18	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CCHH)(NH3)(COO)(H)	O(CCO)	117.0369	1.263	296	117.0369	1.596	296	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CCHO)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CCHO)(NH3)(COO)(H)	O(CCO)	116.8868	1.095	42	116.8868	1.198	42	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[5]HH)(NCoHH)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CC[5]HH)(NCoHH)(COO)(H)	O(CCO)	117.2675	2.167	2	117.2675	4.697	2	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[5]HH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CC[5]HH)(NH3)(COO)(H)	O(CCO)	116.7682	2.002	56	116.7682	4.007	56	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[5a]HH)(NCHH)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CC[5a]HH)(NCHH)(COO)(H)	O(CCO)	116.1130	0.351	2	116.1130	0.123	2	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[5a]HH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CC[5a]HH)(NH3)(COO)(H)	O(CCO)	117.0569	1.417	65	117.0569	2.009	65	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[6]HH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CC[6]HH)(NH3)(COO)(H)	O(CCO)	116.6145	1.316	2	116.6145	1.732	2	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[6]HH)(NRuHH)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CC[6]HH)(NRuHH)(COO)(H)	O(CCO)	117.3410	1.416	4	117.3410	2.004	4	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[6a]HH)(NCHH)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CC[6a]HH)(NCHH)(COO)(H)	O(CCO)	116.7583	0.912	4	116.7583	0.831	4	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[6a]HH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CC[6a]HH)(NH3)(COO)(H)	O(CCO)	117.2491	2.034	110	117.2491	4.137	110	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CC[6a]HO)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CC[6a]HO)(NH3)(COO)(H)	O(CCO)	117.3295	1.579	2	117.3295	2.493	2	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CH3)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CH3)(NH3)(COO)(H)	O(CCO)	117.1659	1.527	118	117.1659	2.330	118	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CHHO)(NCHH)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CHHO)(NCHH)(COO)(H)	O(CCO)	117.1470	2.256	2	117.1470	5.088	2	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CHHO)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CHHO)(NH3)(COO)(H)	O(CCO)	117.1892	0.831	98	117.1892	0.691	98	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(CHHS)(NH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(CHHS)(NH3)(COO)(H)	O(CCO)	116.9717	1.109	32	116.9717	1.231	32	117.0595	1.938	945	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(O)2	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	O(CCO)	C(CC[5]CH)(O)2	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	O(CCO)	117.7350	1.300	2	117.7350	1.689	2	117.7350	1.689	2	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	C[6]-4:N-4:C-3:H-1:	C-3:	C(CC[6]HN)(O)2	C(C[6]C[6]O[6]H)(NH3)(COO)(H)	O(CCO)	C(CC[6]HN)(O)2	C(C[6]C[6]O[6]H)(NH3)(COO)(H)	O(CCO)	116.7100	1.073	2	116.7100	1.152	2	116.7100	1.152	2	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(NCHH)(CH3)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(NCHH)(CH3)(COO)(H)	O(CCO)	117.0422	1.497	28	117.0422	2.240	28	116.9716	2.565	84	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(NCoHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(NCoHH)(CHHS)(COO)(H)	O(CCO)	116.7615	3.946	2	116.7615	15.574	2	116.9716	2.565	84	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(NNiCH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(NNiCH)(CHHS)(COO)(H)	O(CCO)	116.7625	1.947	2	116.7625	3.790	2	116.9716	2.565	84	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(NPdHH)(CCCS)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(NPdHH)(CCCS)(COO)(H)	O(CCO)	117.2143	0.465	6	117.2143	0.216	6	116.9716	2.565	84	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(NPdHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(NPdHH)(CHHS)(COO)(H)	O(CCO)	117.0658	1.304	22	117.0658	1.701	22	116.9716	2.565	84	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(NPtHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(NPtHH)(CHHS)(COO)(H)	O(CCO)	116.5664	1.155	16	116.5664	1.333	16	116.9716	2.565	84	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(NReHH)(CCCS)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(NReHH)(CCCS)(COO)(H)	O(CCO)	117.7845	3.160	2	117.7845	9.986	2	116.9716	2.565	84	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(NReHH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(NReHH)(CCHH)(COO)(H)	O(CCO)	117.3080	5.378	2	117.3080	28.926	2	116.9716	2.565	84	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(O)2	C(NReHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(O)2	C(NReHH)(CHHS)(COO)(H)	O(CCO)	116.8505	3.280	4	116.8505	10.757	4	116.9716	2.565	84	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:1:	3:	C-4:O-1:O-1:	N[6]-4:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(O)2	C(N[6]C[6]2H)(CCHH)(COO)(H)	O(CCO)	C(CN[6]CH)(O)2	C(N[6]C[6]2H)(CCHH)(COO)(H)	O(CCO)	116.6200	0.161	2	116.6200	0.026	2	116.6200	0.026	2	117.1749	2.766	1079	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:2:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:C-2:	C-3:	C(CC3)(H)(O)	C(CH3)2(CHO)(CC)	O(CCH)	C(CC3)(H)(O)	C(CH3)2(CHO)(CC)	O(CCH)	126.5710	0.000	1	126.5710	0.000	1	126.5710	0.000	1	117.3545	3.782	41	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:2:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(O)2	C(CCCH)(CH3)(COO)(OH)	O(CCO)	C(CCCO)(O)2	C(CCCH)(CH3)(COO)(OH)	O(CCO)	117.5625	0.933	2	117.5625	0.870	2	117.3275	1.709	30	117.3545	3.782	41	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:2:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(O)2	C(CCHH)(CFFH)(COO)(OH)	O(CCO)	C(CCCO)(O)2	C(CCHH)(CFFH)(COO)(OH)	O(CCO)	117.1325	1.030	2	117.1325	1.061	2	117.3275	1.709	30	117.3545	3.782	41	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:2:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(O)2	C(CCHH)2(COO)(OH)	O(CCO)	C(CCCO)(O)2	C(CCHH)2(COO)(OH)	O(CCO)	117.3244	1.378	26	117.3244	1.898	26	117.3275	1.709	30	117.3545	3.782	41	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:2:	3:	C-4:O-1:O-1:	C[5]-4:C-4:C-3:O-2:	C-3:	C(CC[5]CO)(O)2	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	O(CCO)	C(CC[5]CO)(O)2	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	O(CCO)	116.3975	0.619	4	116.3975	0.383	4	116.3975	0.383	4	117.3545	3.782	41	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:2:	3:	C-4:O-1:O-1:	C[6]-4:C-4:C-3:O-2:	C-3:	C(CC[6]CO)(O)2	C(C[6]C[6]2H)(CF3)(COO)(OH)	O(CCO)	C(CC[6]CO)(O)2	C(C[6]C[6]2H)(CF3)(COO)(OH)	O(CCO)	116.2940	1.541	4	116.2940	2.373	4	116.2940	2.373	4	117.3545	3.782	41	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:2:	3:	C-4:O-1:O-1:	P-4:C-4:C-3:O-2:	C-3:	C(CCOP)(O)2	C(PCOO)(CH3)(COO)(OH)	O(CCO)	C(CCOP)(O)2	C(PCOO)(CH3)(COO)(OH)	O(CCO)	117.1870	0.495	2	117.1870	0.245	2	117.1870	0.245	2	117.3545	3.782	41	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:3:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(NCN)	O(CCH)	C(CCCN)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(NCN)	O(CCH)	123.8330	0.000	1	123.8330	0.000	1	123.8330	0.000	1	118.5950	6.858	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(O)2	C(CCHH)2(COO)2	O(CCO)	C(CC3)(O)2	C(CCHH)2(COO)2	O(CCO)	118.1250	0.956	2	118.1250	0.914	2	117.9348	2.025	4	118.5950	6.858	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(O)2	C(CC[6a]HH)2(COO)2	O(CCO)	C(CC3)(O)2	C(CC[6a]HH)2(COO)2	O(CCO)	117.7445	2.239	2	117.7445	5.015	2	117.9348	2.025	4	118.5950	6.858	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:3:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(O)2	C(CH3)2(COO)(NCH)	O(CCO)	C(CCCN)(O)2	C(CH3)2(COO)(NCH)	O(CCO)	117.2965	1.587	2	117.2965	2.520	2	117.2965	2.520	2	118.5950	6.858	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:4:3:	3:	C-4:H-1:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(H)(O)	C(CCHH)(CH3)2(CHO)	O(CCH)	C(CC3)(H)(O)	C(CCHH)(CH3)2(CHO)	O(CCH)	124.5570	0.209	2	124.5570	0.044	2	124.7460	0.235	7	118.3262	11.476	54	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:4:3:	3:	C-4:H-1:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(H)(O)	C(CC[5]HO)(CH3)2(CHO)	O(CCH)	C(CC3)(H)(O)	C(CC[5]HO)(CH3)2(CHO)	O(CCH)	124.8216	0.563	5	124.8216	0.316	5	124.7460	0.235	7	118.3262	11.476	54	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:4:3:	3:	C-4:H-1:O-1:	C[5]-4:C-4:C-4:C-3:	C-3:	C(CC[5]CC)(H)(O)	C(C[5]C[5]2H)(CH3)2(CHO)	O(CCH)	C(CC[5]CC)(H)(O)	C(C[5]C[5]2H)(CH3)2(CHO)	O(CCH)	126.7200	0.000	1	126.7200	0.000	1	126.7200	0.000	1	118.3262	11.476	54	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(O)2	C(CH3)3(COO)	O(CCO)	C(CC3)(O)2	C(CH3)3(COO)	O(CCO)	117.3774	2.833	22	117.3774	8.024	22	117.3849	7.393	24	118.3262	11.476	54	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(O)2	C(CHHN)2(CH3)(COO)	O(CCO)	C(CC3)(O)2	C(CHHN)2(CH3)(COO)	O(CCO)	117.4680	1.237	2	117.4680	1.531	2	117.3849	7.393	24	118.3262	11.476	54	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:N-4:C-3:	C-3:	C(CCCN)(O)2	C(CCHH)(CH3)(NH3)(COO)	O(CCO)	C(CCCN)(O)2	C(CCHH)(CH3)(NH3)(COO)	O(CCO)	116.9770	1.045	10	116.9770	1.093	10	116.9852	0.799	16	118.3262	11.476	54	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:N-4:C-3:	C-3:	C(CCCN)(O)2	C(CC[6a]HH)(CH3)(NH3)(COO)	O(CCO)	C(CCCN)(O)2	C(CC[6a]HH)(CH3)(NH3)(COO)	O(CCO)	116.8975	0.701	2	116.8975	0.491	2	116.9852	0.799	16	118.3262	11.476	54	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:N-4:C-3:	C-3:	C(CCCN)(O)2	C(CH3)2(NH3)(COO)	O(CCO)	C(CCCN)(O)2	C(CH3)2(NH3)(COO)	O(CCO)	117.2100	1.088	2	117.2100	1.183	2	116.9852	0.799	16	118.3262	11.476	54	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	C-4:C-4:N-4:C-3:	C-3:	C(CCCN)(O)2	C(CSiHH)(CH3)(NH3)(COO)	O(CCO)	C(CCCN)(O)2	C(CSiHH)(CH3)(NH3)(COO)	O(CCO)	116.8890	0.580	2	116.8890	0.336	2	116.9852	0.799	16	118.3262	11.476	54	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:1:1:	4:4:4:3:	3:	C-4:O-1:O-1:	N-4:C-4:C-4:C-3:	C-3:	C(CCCN)(O)2	C(NCHH)(CH3)2(COO)	O(CCO)	C(CCCN)(O)2	C(NCHH)(CH3)2(COO)	O(CCO)	116.7783	0.534	6	116.7783	0.285	6	116.7783	0.285	6	118.3262	11.476	54	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:2:3:1:	3:	C-4:O-2:O-1:	O-2:O-2:C-3:H-1:	C-3:	C(CHOO)(ON)(O)	C(OC[6a])2(COO)(H)	O(CCO)	C(CHOO)(ON)(O)	C(OC[6a])2(COO)(H)	O(CCO)	126.0750	0.000	1	126.0750	0.000	1	126.0750	0.000	1	126.0750	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:N-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(NC)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(CHHO)(NC)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	115.5055	2.033	2	115.5055	4.133	2	115.5055	4.133	2	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OC)(O)	C(OB[6a])(COO)(H)2	O(CCO)	C(CHHO)(OC)(O)	C(OB[6a])(COO)(H)2	O(CCO)	125.1550	0.000	1	125.1550	0.000	1	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OC)(O)	C(OC[5a])(COO)(H)2	O(CCO)	C(CHHO)(OC)(O)	C(OC[5a])(COO)(H)2	O(CCO)	123.3590	2.486	3	123.3590	6.182	3	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CCO)	124.8097	1.793	144	124.8097	3.216	144	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OCo)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(OCo)(O)	C(OC[6a])(COO)(H)2	O(CCO)	119.1014	2.506	5	119.1014	6.280	5	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OCu)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(OCu)(O)	C(OC[6a])(COO)(H)2	O(CCO)	118.2340	2.775	5	118.2340	7.702	5	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OH)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(OH)(O)	C(OC[6a])(COO)(H)2	O(CCO)	123.8578	1.657	79	123.8578	2.747	79	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OMg)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(OMg)(O)	C(OC[6a])(COO)(H)2	O(CCO)	116.7193	2.959	6	116.7193	8.755	6	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OMn)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(OMn)(O)	C(OC[6a])(COO)(H)2	O(CCO)	117.4195	4.071	2	117.4195	16.572	2	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(ONi)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(ONi)(O)	C(OC[6a])(COO)(H)2	O(CCO)	116.9453	2.637	3	116.9453	6.954	3	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OOs)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(OOs)(O)	C(OC[6a])(COO)(H)2	O(CCO)	117.9360	0.000	1	117.9360	0.000	1	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OPt)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(OPt)(O)	C(OC[6a])(COO)(H)2	O(CCO)	118.9095	4.318	2	118.9095	18.648	2	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(OSn)(O)	C(OC[6a])(COO)(H)2	O(CCO)	C(CHHO)(OSn)(O)	C(OC[6a])(COO)(H)2	O(CCO)	120.8600	2.885	2	120.8600	8.323	2	123.8053	7.465	253	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OC)(O)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	O(CCO)	C(CHHS)(OC)(O)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	O(CCO)	123.8551	2.086	7	123.8551	4.353	7	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OC)(O)	C(SC[5a])(COO)(H)2	O(CCO)	C(CHHS)(OC)(O)	C(SC[5a])(COO)(H)2	O(CCO)	124.8241	2.114	8	124.8241	4.471	8	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OC)(O)	C(SC[6a])(COO)(H)2	O(CCO)	C(CHHS)(OC)(O)	C(SC[6a])(COO)(H)2	O(CCO)	125.8982	1.160	6	125.8982	1.346	6	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OCd)(O)	C(SC[5a])(COO)(H)2	O(CCO)	C(CHHS)(OCd)(O)	C(SC[5a])(COO)(H)2	O(CCO)	117.8530	1.525	2	117.8530	2.324	2	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OCo)(O)	C(SC[5])(COO)(H)2	O(CCO)	C(CHHS)(OCo)(O)	C(SC[5])(COO)(H)2	O(CCO)	116.1440	0.000	1	116.1440	0.000	1	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OCo)(O)	C(SC[5a])(COO)(H)2	O(CCO)	C(CHHS)(OCo)(O)	C(SC[5a])(COO)(H)2	O(CCO)	118.4690	0.000	1	118.4690	0.000	1	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OH)(O)	C(SC[5])(COO)(H)2	O(CCO)	C(CHHS)(OH)(O)	C(SC[5])(COO)(H)2	O(CCO)	125.0865	1.143	2	125.0865	1.307	2	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OH)(O)	C(SC[5a])(COO)(H)2	O(CCO)	C(CHHS)(OH)(O)	C(SC[5a])(COO)(H)2	O(CCO)	124.2429	1.532	8	124.2429	2.346	8	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OH)(O)	C(SC[6])(COO)(H)2	O(CCO)	C(CHHS)(OH)(O)	C(SC[6])(COO)(H)2	O(CCO)	123.0000	0.268	3	123.0000	0.072	3	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OH)(O)	C(SC[6a])(COO)(H)2	O(CCO)	C(CHHS)(OH)(O)	C(SC[6a])(COO)(H)2	O(CCO)	122.8728	2.274	13	122.8728	5.169	13	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(OMn)(O)	C(SC[5a])(COO)(H)2	O(CCO)	C(CHHS)(OMn)(O)	C(SC[5a])(COO)(H)2	O(CCO)	118.0970	0.000	1	118.0970	0.000	1	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(ONi)(O)	C(SC[5])(COO)(H)2	O(CCO)	C(CHHS)(ONi)(O)	C(SC[5])(COO)(H)2	O(CCO)	117.5080	0.000	1	117.5080	0.000	1	123.3463	8.041	53	123.6724	7.971	308	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:3:1:	3:	C-4:O-2:O-1:	O-2:C-3:C-3:H-1:	C-3:	C(CCHO)(OC)(O)	C(OC[6a])(CCH)(COO)(H)	O(CCO)	C(CCHO)(OC)(O)	C(OC[6a])(CCH)(COO)(H)	O(CCO)	122.5425	0.979	2	122.5425	0.959	2	122.5425	0.959	2	122.5425	0.959	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:	C-4:O-2:O-1:	N-2:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NC[5,6])(CCCH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NC[5,6])(CCCH)(COO)(H)	O(CCO)	125.7210	0.000	1	125.7210	0.000	1	124.4118	1.200	6	122.9973	5.233	46	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:	C-4:O-2:O-1:	N-2:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NC[5])(CF3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NC[5])(CF3)(COO)(H)	O(CCO)	123.9540	0.429	2	123.9540	0.184	2	124.4118	1.200	6	122.9973	5.233	46	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:	C-4:O-2:O-1:	N-2:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NC[6a])(CH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NC[6a])(CH3)(COO)(H)	O(CCO)	124.2807	1.347	3	124.2807	1.815	3	124.4118	1.200	6	122.9973	5.233	46	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(OC)(O)	C(OC[6])(CH3)(COO)(H)	O(CCO)	C(CCHO)(OC)(O)	C(OC[6])(CH3)(COO)(H)	O(CCO)	125.2730	0.000	1	125.2730	0.000	1	122.8121	5.369	38	122.9973	5.233	46	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(OC)(O)	C(OC[6a])(CH3)(COO)(H)	O(CCO)	C(CCHO)(OC)(O)	C(OC[6a])(CH3)(COO)(H)	O(CCO)	125.7420	0.811	7	125.7420	0.657	7	122.8121	5.369	38	122.9973	5.233	46	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(OC)(O)	C(ON[5])(CH3)(COO)(H)	O(CCO)	C(CCHO)(OC)(O)	C(ON[5])(CH3)(COO)(H)	O(CCO)	126.4570	0.000	1	126.4570	0.000	1	122.8121	5.369	38	122.9973	5.233	46	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(OH)(O)	C(OC[6a])(CCHH)(COO)(H)	O(CCO)	C(CCHO)(OH)(O)	C(OC[6a])(CCHH)(COO)(H)	O(CCO)	125.0730	0.000	1	125.0730	0.000	1	122.8121	5.369	38	122.9973	5.233	46	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(OH)(O)	C(OC[6a])(CH3)(COO)(H)	O(CCO)	C(CCHO)(OH)(O)	C(OC[6a])(CH3)(COO)(H)	O(CCO)	121.7809	1.726	28	121.7809	2.978	28	122.8121	5.369	38	122.9973	5.233	46	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:	C-4:O-2:O-1:	S-2:C-4:C-3:H-1:	C-3:	C(CCHS)(OC)(O)	C(SC[6a])(CCHS)(COO)(H)	O(CCO)	C(CCHS)(OC)(O)	C(SC[6a])(CCHS)(COO)(H)	O(CCO)	125.1400	0.000	1	125.1400	0.000	1	122.2710	16.462	2	122.9973	5.233	46	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:	C-4:O-2:O-1:	S-2:C-4:C-3:H-1:	C-3:	C(CCHS)(OH)(O)	C(SC[5])(CCHH)(COO)(H)	O(CCO)	C(CCHS)(OH)(O)	C(SC[5])(CCHH)(COO)(H)	O(CCO)	119.4020	0.000	1	119.4020	0.000	1	122.2710	16.462	2	122.9973	5.233	46	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	3:	C-4:O-2:O-1:	O-2:C-4:C-4:C-3:	C-3:	C(CCCO)(OC)(O)	C(OC[6a])(CH3)2(COO)	O(CCO)	C(CCCO)(OC)(O)	C(OC[6a])(CH3)2(COO)	O(CCO)	123.4470	0.812	5	123.4470	0.659	5	123.3623	1.159	13	123.4157	1.257	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	3:	C-4:O-2:O-1:	O-2:C-4:C-4:C-3:	C-3:	C(CCCO)(OH)(O)	C(OC[6a])(CH3)2(COO)	O(CCO)	C(CCCO)(OH)(O)	C(OC[6a])(CH3)2(COO)	O(CCO)	123.3094	1.265	8	123.3094	1.601	8	123.3623	1.159	13	123.4157	1.257	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	3:	C-4:O-2:O-1:	S-2:C-4:C-4:C-3:	C-3:	C(CCCS)(OC)(O)	C(SC[6a])(CHHN)(CH3)(COO)	O(CCO)	C(CCCS)(OC)(O)	C(SC[6a])(CHHN)(CH3)(COO)	O(CCO)	124.7320	0.000	1	124.7320	0.000	1	123.3065	4.064	2	123.4157	1.257	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	3:	C-4:O-2:O-1:	S-2:C-4:C-4:C-3:	C-3:	C(CCCS)(OH)(O)	C(SC[6a])(CH3)2(COO)	O(CCO)	C(CCCS)(OH)(O)	C(SC[6a])(CH3)2(COO)	O(CCO)	121.8810	0.000	1	121.8810	0.000	1	123.3065	4.064	2	123.4157	1.257	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	3:	C-4:O-2:O-1:	Se-2:C-4:C-4:C-3:	C-3:	C(CSeCC)(OC)(O)	C(SeC[6a])(CCHO)(CH3)(COO)	O(CCO)	C(CSeCC)(OC)(O)	C(SeC[6a])(CCHO)(CH3)(COO)	O(CCO)	124.3280	0.000	1	124.3280	0.000	1	124.3280	0.000	1	123.4157	1.257	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:C-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CC)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(CC)(O)	C(CCO)(H)3	O(CCC)	122.6065	0.173	2	122.6065	0.030	2	112.9793	278.064	3	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:C-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CN)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(CN)(O)	C(CCO)(H)3	O(CCC)	93.7249	0.000	1	93.7249	0.000	1	112.9793	278.064	3	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(NAs)(O)	C(CNO)(Cl)3	O(CCN)	C(CCl3)(NAs)(O)	C(CNO)(Cl)3	O(CCN)	116.0320	0.000	1	116.0320	0.000	1	117.5810	4.170	3	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(NP)(O)	C(CNO)(Cl)3	O(CCN)	C(CCl3)(NP)(O)	C(CNO)(Cl)3	O(CCN)	118.3555	2.177	2	118.3555	4.740	2	117.5810	4.170	3	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(NP)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(CClHH)(NP)(O)	C(CNO)(Cl)(H)2	O(CCN)	123.3610	0.000	1	123.3610	0.000	1	123.3610	0.000	1	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(NC)(O)	C(CNO)(F)3	O(CCN)	C(CF3)(NC)(O)	C(CNO)(F)3	O(CCN)	118.2710	0.000	1	118.2710	0.000	1	116.5175	6.150	2	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(NP)(O)	C(CNO)(F)3	O(CCN)	C(CF3)(NP)(O)	C(CNO)(F)3	O(CCN)	114.7640	0.000	1	114.7640	0.000	1	116.5175	6.150	2	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NC)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NC)(O)	C(CNO)(H)3	O(CCN)	120.5351	8.802	18	120.5351	77.484	18	120.6915	58.215	24	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NH)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NH)(O)	C(CNO)(H)3	O(CCN)	119.8190	0.000	1	119.8190	0.000	1	120.6915	58.215	24	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NIr)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NIr)(O)	C(CNO)(H)3	O(CCN)	118.7390	0.000	1	118.7390	0.000	1	120.6915	58.215	24	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NO)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NO)(O)	C(CNO)(H)3	O(CCN)	122.5900	0.000	1	122.5900	0.000	1	120.6915	58.215	24	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NP)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NP)(O)	C(CNO)(H)3	O(CCN)	121.6040	0.000	1	121.6040	0.000	1	120.6915	58.215	24	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NS)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NS)(O)	C(CNO)(H)3	O(CCN)	122.1070	2.875	2	122.1070	8.266	2	120.6915	58.215	24	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Br-1:Br-1:Br-1:	C-3:	C(CBr3)(OH)(O)	C(COO)(Br)3	O(CCO)	C(CBr3)(OH)(O)	C(COO)(Br)3	O(CCO)	121.0060	0.000	1	121.0060	0.000	1	121.0060	0.000	1	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Br-1:Br-1:H-1:	C-3:	C(CBr2H)(OH)(O)	C(COO)(Br)2(H)	O(CCO)	C(CBr2H)(OH)(O)	C(COO)(Br)2(H)	O(CCO)	121.9940	0.000	1	121.9940	0.000	1	121.9940	0.000	1	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(CBrHH)(OC)(O)	C(COO)(Br)(H)2	O(CCO)	C(CBrHH)(OC)(O)	C(COO)(Br)(H)2	O(CCO)	125.2940	3.961	2	125.2940	15.691	2	126.1677	10.294	4	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(CBrHH)(OC[5])(O)	C(COO)(Br)(H)2	O(CCO)	C(CBrHH)(OC[5])(O)	C(COO)(Br)(H)2	O(CCO)	127.0415	3.484	2	127.0415	12.138	2	126.1677	10.294	4	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(OC)(O)	C(COO)(Cl)3	O(CCO)	C(CCl3)(OC)(O)	C(COO)(Cl)3	O(CCO)	121.5380	0.000	1	121.5380	0.000	1	118.0102	5.257	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(OCo)(O)	C(COO)(Cl)3	O(CCO)	C(CCl3)(OCo)(O)	C(COO)(Cl)3	O(CCO)	116.0354	1.087	9	116.0354	1.183	9	118.0102	5.257	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(OCu)(O)	C(COO)(Cl)3	O(CCO)	C(CCl3)(OCu)(O)	C(COO)(Cl)3	O(CCO)	116.7195	0.467	2	116.7195	0.218	2	118.0102	5.257	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(OH)(O)	C(COO)(Cl)3	O(CCO)	C(CCl3)(OH)(O)	C(COO)(Cl)3	O(CCO)	120.3430	2.033	7	120.3430	4.132	7	118.0102	5.257	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(OMn)(O)	C(COO)(Cl)3	O(CCO)	C(CCl3)(OMn)(O)	C(COO)(Cl)3	O(CCO)	118.8860	0.000	1	118.8860	0.000	1	118.0102	5.257	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(ONi)(O)	C(COO)(Cl)3	O(CCO)	C(CCl3)(ONi)(O)	C(COO)(Cl)3	O(CCO)	116.5360	0.000	1	116.5360	0.000	1	118.0102	5.257	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(ORe)(O)	C(COO)(Cl)3	O(CCO)	C(CCl3)(ORe)(O)	C(COO)(Cl)3	O(CCO)	119.5060	0.000	1	119.5060	0.000	1	118.0102	5.257	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(OSn)(O)	C(COO)(Cl)3	O(CCO)	C(CCl3)(OSn)(O)	C(COO)(Cl)3	O(CCO)	118.1230	0.093	2	118.1230	0.009	2	118.0102	5.257	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(OZn)(O)	C(COO)(Cl)3	O(CCO)	C(CCl3)(OZn)(O)	C(COO)(Cl)3	O(CCO)	117.6975	1.603	2	117.6975	2.570	2	118.0102	5.257	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(CCl2H)(OCu)(O)	C(COO)(Cl)2(H)	O(CCO)	C(CCl2H)(OCu)(O)	C(COO)(Cl)2(H)	O(CCO)	120.6403	0.446	3	120.6403	0.199	3	120.8665	3.417	11	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(CCl2H)(OH)(O)	C(COO)(Cl)2(H)	O(CCO)	C(CCl2H)(OH)(O)	C(COO)(Cl)2(H)	O(CCO)	121.3017	1.967	6	121.3017	3.871	6	120.8665	3.417	11	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(CCl2H)(OPt)(O)	C(COO)(Cl)2(H)	O(CCO)	C(CCl2H)(OPt)(O)	C(COO)(Cl)2(H)	O(CCO)	119.9005	3.355	2	119.9005	11.258	2	120.8665	3.417	11	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:F-1:F-1:	C-3:	C(CClFF)(OMn)(O)	C(COO)(Cl)(F)2	O(CCO)	C(CClFF)(OMn)(O)	C(COO)(Cl)(F)2	O(CCO)	116.2230	0.000	1	116.2230	0.000	1	117.8281	1.420	8	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:F-1:F-1:	C-3:	C(CClFF)(OSn)(O)	C(COO)(Cl)(F)2	O(CCO)	C(CClFF)(OSn)(O)	C(COO)(Cl)(F)2	O(CCO)	118.0574	1.080	7	118.0574	1.166	7	117.8281	1.420	8	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(OB)(O)	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(OB)(O)	C(COO)(Cl)(H)2	O(CCO)	116.8920	0.000	1	116.8920	0.000	1	123.0186	20.045	29	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CCO)	125.5009	2.130	8	125.5009	4.538	8	123.0186	20.045	29	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(OC[5])(O)	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(OC[5])(O)	C(COO)(Cl)(H)2	O(CCO)	127.1617	0.719	6	127.1617	0.517	6	123.0186	20.045	29	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(OC[6])(O)	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(OC[6])(O)	C(COO)(Cl)(H)2	O(CCO)	126.0587	0.755	3	126.0587	0.570	3	123.0186	20.045	29	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(OCu)(O)	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(OCu)(O)	C(COO)(Cl)(H)2	O(CCO)	121.2560	0.000	1	121.2560	0.000	1	123.0186	20.045	29	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(OH)(O)	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(OH)(O)	C(COO)(Cl)(H)2	O(CCO)	117.5663	1.213	3	117.5663	1.471	3	123.0186	20.045	29	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(OI)(O)	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(OI)(O)	C(COO)(Cl)(H)2	O(CCO)	121.3293	2.883	4	121.3293	8.312	4	123.0186	20.045	29	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(OMn)(O)	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(OMn)(O)	C(COO)(Cl)(H)2	O(CCO)	114.7120	0.000	1	114.7120	0.000	1	123.0186	20.045	29	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(OSb)(O)	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(OSb)(O)	C(COO)(Cl)(H)2	O(CCO)	116.7850	0.000	1	116.7850	0.000	1	123.0186	20.045	29	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(OSn)(O)	C(COO)(Cl)(H)2	O(CCO)	C(CClHH)(OSn)(O)	C(COO)(Cl)(H)2	O(CCO)	114.7240	0.000	1	114.7240	0.000	1	123.0186	20.045	29	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OAg)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OAg)(O)	C(COO)(F)3	O(CCO)	113.7430	0.523	2	113.7430	0.274	2	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OC)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OC)(O)	C(COO)(F)3	O(CCO)	121.3363	1.668	3	121.3363	2.784	3	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OCo)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OCo)(O)	C(COO)(F)3	O(CCO)	116.9183	1.038	4	116.9183	1.078	4	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OCu)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OCu)(O)	C(COO)(F)3	O(CCO)	116.2493	1.709	4	116.2493	2.920	4	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OFe)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OFe)(O)	C(COO)(F)3	O(CCO)	116.1780	0.000	1	116.1780	0.000	1	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OH)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OH)(O)	C(COO)(F)3	O(CCO)	119.6580	1.347	20	119.6580	1.814	20	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OI)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OI)(O)	C(COO)(F)3	O(CCO)	122.8197	0.871	6	122.8197	0.759	6	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OIn)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OIn)(O)	C(COO)(F)3	O(CCO)	116.1190	0.000	1	116.1190	0.000	1	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OIr)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OIr)(O)	C(COO)(F)3	O(CCO)	116.9924	1.496	10	116.9924	2.238	10	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OMg)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OMg)(O)	C(COO)(F)3	O(CCO)	116.9903	0.822	8	116.9903	0.676	8	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OMo)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OMo)(O)	C(COO)(F)3	O(CCO)	117.8520	0.403	2	117.8520	0.162	2	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(ONi)(O)	C(COO)(F)3	O(CCO)	C(CF3)(ONi)(O)	C(COO)(F)3	O(CCO)	115.8825	1.191	4	115.8825	1.419	4	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OOs)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OOs)(O)	C(COO)(F)3	O(CCO)	115.8200	1.007	2	115.8200	1.014	2	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OP)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OP)(O)	C(COO)(F)3	O(CCO)	122.2835	0.668	2	122.2835	0.447	2	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OPd)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OPd)(O)	C(COO)(F)3	O(CCO)	117.7671	1.413	53	117.7671	1.996	53	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OPt)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OPt)(O)	C(COO)(F)3	O(CCO)	117.5484	1.766	18	117.5484	3.119	18	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(ORe)(O)	C(COO)(F)3	O(CCO)	C(CF3)(ORe)(O)	C(COO)(F)3	O(CCO)	117.8305	1.136	2	117.8305	1.291	2	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(ORh)(O)	C(COO)(F)3	O(CCO)	C(CF3)(ORh)(O)	C(COO)(F)3	O(CCO)	114.2730	0.000	1	114.2730	0.000	1	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(ORu)(O)	C(COO)(F)3	O(CCO)	C(CF3)(ORu)(O)	C(COO)(F)3	O(CCO)	116.4575	1.804	6	116.4575	3.254	6	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OSi)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OSi)(O)	C(COO)(F)3	O(CCO)	118.7070	0.000	1	118.7070	0.000	1	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OSn)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OSn)(O)	C(COO)(F)3	O(CCO)	117.8969	1.266	12	117.8969	1.603	12	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OW)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OW)(O)	C(COO)(F)3	O(CCO)	118.9493	0.279	3	118.9493	0.078	3	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OZn)(O)	C(COO)(F)3	O(CCO)	C(CF3)(OZn)(O)	C(COO)(F)3	O(CCO)	117.5180	0.620	4	117.5180	0.385	4	117.9552	4.102	169	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:F-1:F-1:H-1:	C-3:	C(CFFH)(OMo)(O)	C(COO)(F)2(H)	O(CCO)	C(CFFH)(OMo)(O)	C(COO)(F)2(H)	O(CCO)	119.2260	0.000	1	119.2260	0.000	1	119.2260	0.000	1	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OAs)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OAs)(O)	C(COO)(H)3	O(CCO)	122.9945	0.008	2	122.9945	0.000	2	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OB)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OB)(O)	C(COO)(H)3	O(CCO)	122.1460	1.709	3	122.1460	2.920	3	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OBr)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OBr)(O)	C(COO)(H)3	O(CCO)	124.1450	0.638	2	124.1450	0.407	2	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CCO)	125.5679	1.924	1130	125.5679	3.703	1130	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OCd)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OCd)(O)	C(COO)(H)3	O(CCO)	117.9683	0.664	3	117.9683	0.441	3	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OCo)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OCo)(O)	C(COO)(H)3	O(CCO)	119.5229	1.430	40	119.5229	2.044	40	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OCr)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OCr)(O)	C(COO)(H)3	O(CCO)	120.5944	0.683	5	120.5944	0.467	5	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OCu)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OCu)(O)	C(COO)(H)3	O(CCO)	119.1610	1.395	33	119.1610	1.945	33	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OFe)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OFe)(O)	C(COO)(H)3	O(CCO)	117.5196	2.711	8	117.5196	7.352	8	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OH)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OH)(O)	C(COO)(H)3	O(CCO)	123.1557	1.912	130	123.1557	3.657	130	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OI)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OI)(O)	C(COO)(H)3	O(CCO)	123.1450	1.847	14	123.1450	3.412	14	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OIr)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OIr)(O)	C(COO)(H)3	O(CCO)	120.7671	1.656	18	120.7671	2.743	18	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OMn)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OMn)(O)	C(COO)(H)3	O(CCO)	118.9438	1.251	18	118.9438	1.564	18	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OMo)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OMo)(O)	C(COO)(H)3	O(CCO)	120.4563	0.903	3	120.4563	0.815	3	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(ON)(O)	C(COO)(H)3	O(CCO)	C(CH3)(ON)(O)	C(COO)(H)3	O(CCO)	126.5712	1.103	9	126.5712	1.217	9	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(ONi)(O)	C(COO)(H)3	O(CCO)	C(CH3)(ONi)(O)	C(COO)(H)3	O(CCO)	118.7128	1.155	56	118.7128	1.334	56	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OO)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OO)(O)	C(COO)(H)3	O(CCO)	120.1210	0.000	1	120.1210	0.000	1	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OOs)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OOs)(O)	C(COO)(H)3	O(CCO)	119.3490	0.000	1	119.3490	0.000	1	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OP)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OP)(O)	C(COO)(H)3	O(CCO)	126.7420	0.187	4	126.7420	0.035	4	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OPd)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OPd)(O)	C(COO)(H)3	O(CCO)	120.3058	1.887	131	120.3058	3.561	131	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OPt)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OPt)(O)	C(COO)(H)3	O(CCO)	120.9701	1.454	18	120.9701	2.115	18	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(ORh)(O)	C(COO)(H)3	O(CCO)	C(CH3)(ORh)(O)	C(COO)(H)3	O(CCO)	118.9155	0.768	10	118.9155	0.590	10	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(ORu)(O)	C(COO)(H)3	O(CCO)	C(CH3)(ORu)(O)	C(COO)(H)3	O(CCO)	119.6436	1.202	11	119.6436	1.444	11	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OSi)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OSi)(O)	C(COO)(H)3	O(CCO)	126.3630	0.000	1	126.3630	0.000	1	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OSn)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OSn)(O)	C(COO)(H)3	O(CCO)	121.2120	0.000	1	121.2120	0.000	1	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OZn)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OZn)(O)	C(COO)(H)3	O(CCO)	119.7988	1.412	46	119.7988	1.993	46	123.9739	9.581	1698	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:O-2:O-1:	C-3:H-1:H-1:I-1:	C-3:	C(CHHI)(OI)(O)	C(COO)(H)2(I)	O(CCO)	C(CHHI)(OI)(O)	C(COO)(H)2(I)	O(CCO)	122.1305	0.653	4	122.1305	0.427	4	122.1305	0.427	4	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:S-2:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(SC)(O)	C(COS)(F)3	O(CCS)	C(CF3)(SC)(O)	C(COS)(F)3	O(CCS)	117.5685	0.271	2	117.5685	0.073	2	117.5685	0.073	2	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(SC)(O)	C(COS)(H)3	O(CCS)	C(CH3)(SC)(O)	C(COS)(H)3	O(CCS)	124.3238	1.293	20	124.3238	1.671	20	123.4926	3.765	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(SCu)(O)	C(COS)(H)3	O(CCS)	C(CH3)(SCu)(O)	C(COS)(H)3	O(CCS)	119.9430	0.000	1	119.9430	0.000	1	123.4926	3.765	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(SFe)(O)	C(COS)(H)3	O(CCS)	C(CH3)(SFe)(O)	C(COS)(H)3	O(CCS)	120.7480	0.000	1	120.7480	0.000	1	123.4926	3.765	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(SNi)(O)	C(COS)(H)3	O(CCS)	C(CH3)(SNi)(O)	C(COS)(H)3	O(CCS)	121.7400	0.000	1	121.7400	0.000	1	123.4926	3.765	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(SPt)(O)	C(COS)(H)3	O(CCS)	C(CH3)(SPt)(O)	C(COS)(H)3	O(CCS)	121.1990	0.000	1	121.1990	0.000	1	123.4926	3.765	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(SZn)(O)	C(COS)(H)3	O(CCS)	C(CH3)(SZn)(O)	C(COS)(H)3	O(CCS)	120.3500	0.591	2	120.3500	0.349	2	123.4926	3.765	26	123.2470	13.494	2013	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(COO)(CN)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(COO)(CN)(H)2	O(CCO)	123.6350	0.000	1	123.6350	0.000	1	122.1150	4.621	2	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(COO)(CN)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(COO)(CN)(H)2	O(CCO)	120.5950	0.000	1	120.5950	0.000	1	122.1150	4.621	2	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(COO)(NC)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(COO)(NC)(H)2	O(CCO)	124.7953	1.397	4	124.7953	1.953	4	124.7058	1.505	5	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(COO)(NC)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(COO)(NC)(H)2	O(CCO)	124.3480	0.000	1	124.3480	0.000	1	124.7058	1.505	5	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(OC)(O)	C(COO)(OC)(H)2	O(CCO)	C(CHHO)(OC)(O)	C(COO)(OC)(H)2	O(CCO)	125.1411	1.108	12	125.1411	1.229	12	123.9809	3.688	52	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(OC)(O)	C(COO)(OH)(H)2	O(CCO)	C(CHHO)(OC)(O)	C(COO)(OH)(H)2	O(CCO)	125.1320	0.000	1	125.1320	0.000	1	123.9809	3.688	52	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(OC)(O)	C(COO)(ON)(H)2	O(CCO)	C(CHHO)(OC)(O)	C(COO)(ON)(H)2	O(CCO)	125.8287	1.623	3	125.8287	2.634	3	123.9809	3.688	52	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(OH)(O)	C(COO)(OC)(H)2	O(CCO)	C(CHHO)(OH)(O)	C(COO)(OC)(H)2	O(CCO)	123.7488	1.627	15	123.7488	2.648	15	123.9809	3.688	52	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(OH)(O)	C(COO)(OH)(H)2	O(CCO)	C(CHHO)(OH)(O)	C(COO)(OH)(H)2	O(CCO)	123.9643	1.589	8	123.9643	2.525	8	123.9809	3.688	52	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(OH)(O)	C(COO)(ON)(H)2	O(CCO)	C(CHHO)(OH)(O)	C(COO)(ON)(H)2	O(CCO)	123.8566	0.694	7	123.8566	0.482	7	123.9809	3.688	52	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(OH)(O)	C(COO)(OP)(H)2	O(CCO)	C(CHHO)(OH)(O)	C(COO)(OP)(H)2	O(CCO)	124.7270	0.000	1	124.7270	0.000	1	123.9809	3.688	52	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(OPd)(O)	C(COO)(ON)(H)2	O(CCO)	C(CHHO)(OPd)(O)	C(COO)(ON)(H)2	O(CCO)	117.2390	0.000	1	117.2390	0.000	1	123.9809	3.688	52	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(OPt)(O)	C(COO)(OPt)(H)2	O(CCO)	C(CHHO)(OPt)(O)	C(COO)(OPt)(H)2	O(CCO)	121.1410	2.257	3	121.1410	5.095	3	123.9809	3.688	52	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(ORu)(O)	C(COO)(OC)(H)2	O(CCO)	C(CHHO)(ORu)(O)	C(COO)(OC)(H)2	O(CCO)	122.3630	0.000	1	122.3630	0.000	1	123.9809	3.688	52	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	O(CCO)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	O(CCO)	125.2597	1.096	19	125.2597	1.202	19	123.8979	4.155	49	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	O(CCO)	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	O(CCO)	123.5818	1.399	22	123.5818	1.957	22	123.8979	4.155	49	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(OSn)(O)	C(COO)(SC)(H)2	O(CCO)	C(CHHS)(OSn)(O)	C(COO)(SC)(H)2	O(CCO)	124.2710	1.297	3	124.2710	1.682	3	123.8979	4.155	49	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(OSn)(O)	C(COO)(SSn)(H)2	O(CCO)	C(CHHS)(OSn)(O)	C(COO)(SSn)(H)2	O(CCO)	117.7870	0.597	2	117.7870	0.356	2	123.8979	4.155	49	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(OZr)(O)	C(COO)(SC)(H)2	O(CCO)	C(CHHS)(OZr)(O)	C(COO)(SC)(H)2	O(CCO)	121.3590	0.236	2	121.3590	0.056	2	123.8979	4.155	49	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(OZr)(O)	C(COO)(SH)(H)2	O(CCO)	C(CHHS)(OZr)(O)	C(COO)(SH)(H)2	O(CCO)	121.1600	0.000	1	121.1600	0.000	1	123.8979	4.155	49	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:	C-4:O-2:O-1:	C-3:Se-2:H-1:H-1:	C-3:	C(CSeHH)(OH)(O)	C(COO)(SeC)(H)2	O(CCO)	C(CSeHH)(OH)(O)	C(COO)(SeC)(H)2	O(CCO)	123.6960	1.578	2	123.6960	2.491	2	123.6960	2.491	2	123.9378	3.766	110	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N-2:C-3:H-1:	C-3:	C(CC[6a]HN)(OC[6])(O)	C(C[6a]C[6a]2)(NC[6a])(COO)(H)	O(CCO)	C(CC[6a]HN)(OC[6])(O)	C(C[6a]C[6a]2)(NC[6a])(COO)(H)	O(CCO)	122.4980	0.000	1	122.4980	0.000	1	122.4980	0.000	1	124.4952	1.721	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:O-2:C-3:H-1:	C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6])(COO)(H)	O(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6])(COO)(H)	O(CCO)	124.7522	1.218	5	124.7522	1.483	5	124.7449	1.325	8	124.4952	1.721	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:O-2:C-3:H-1:	C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(COO)(H)	O(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(COO)(H)	O(CCO)	124.0390	0.677	2	124.0390	0.459	2	124.7449	1.325	8	124.4952	1.721	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:O-2:C-3:H-1:	C-3:	C(CC[6a]HO)(ON[6])(O)	C(C[6a]C[6a]2)(ON[6])(COO)(H)	O(CCO)	C(CC[6a]HO)(ON[6])(O)	C(C[6a]C[6a]2)(ON[6])(COO)(H)	O(CCO)	126.1200	0.000	1	126.1200	0.000	1	124.7449	1.325	8	124.4952	1.721	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:N-2:C-4:C-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	O(CCO)	125.3820	0.000	1	125.3820	0.000	1	125.3820	0.000	1	125.0982	0.058	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:O-2:C-4:C-3:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	O(CCO)	125.1095	0.185	4	125.1095	0.034	4	125.1095	0.034	4	125.0982	0.058	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:S-2:C-4:C-3:	C-3:	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	O(CCO)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	O(CCO)	124.7690	0.000	1	124.7690	0.000	1	124.7690	0.000	1	125.0982	0.058	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:C-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CC)(O)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	O(CCC)	C(CC[5a]HH)(CC)(O)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	O(CCC)	121.7350	0.530	3	121.7350	0.281	3	121.7350	0.281	3	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	C-3:C-3:F-1:H-1:	C-3:	C(CCFH)(NC)(O)	C(CNO)2(F)(H)	O(CCN)	C(CCFH)(NC)(O)	C(CNO)2(F)(H)	O(CCN)	119.1630	0.058	2	119.1630	0.003	2	119.1630	0.003	2	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NC)(O)	C(CCS)(CNO)(H)2	O(CCN)	C(CCHH)(NC)(O)	C(CCS)(CNO)(H)2	O(CCN)	122.1033	0.418	4	122.1033	0.174	4	122.1033	0.174	4	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NC)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(CHHN)(NC)(O)	C(CNO)(NCC)(H)2	O(CCN)	121.4640	0.000	1	121.4640	0.000	1	120.4102	3.244	4	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NC)(O)	C(CNO)(NCH)(H)2	O(CCN)	C(CHHN)(NC)(O)	C(CNO)(NCH)(H)2	O(CCN)	120.0590	2.031	3	120.0590	4.126	3	120.4102	3.244	4	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NS)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NS)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	123.4530	0.000	1	123.4530	0.000	1	123.4530	0.000	1	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	121.9370	0.000	1	121.9370	0.000	1	122.0378	0.197	5	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[4])(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[4])(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	122.3830	0.000	1	122.3830	0.000	1	122.0378	0.197	5	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[6a])(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[6a])(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	121.9563	0.565	3	121.9563	0.319	3	122.0378	0.197	5	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NC)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	C(CHHN)(NC)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	119.2380	0.000	1	119.2380	0.000	1	119.1755	0.008	2	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NC)(O)	C(NC[6a]H)(CNO)(H)2	O(CCN)	C(CHHN)(NC)(O)	C(NC[6a]H)(CNO)(H)2	O(CCN)	119.1130	0.000	1	119.1130	0.000	1	119.1755	0.008	2	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NC)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(CN[5]HH)(NC)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	120.6360	0.000	1	120.6360	0.000	1	121.3515	1.024	2	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NC[6a])(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(CN[5]HH)(NC[6a])(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	122.0670	0.000	1	122.0670	0.000	1	121.3515	1.024	2	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:N-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(NC)(O)	C(N[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CN[6a]HH)(NC)(O)	C(N[6a]C[6a]2)(CNO)(H)2	O(CCN)	121.0950	0.000	1	121.0950	0.000	1	121.0950	0.000	1	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:D-1:D-1:	C-3:	C(CCDD)(OD)(O)	C(COO)2(D)2	O(CCO)	C(CCDD)(OD)(O)	C(COO)2(D)2	O(CCO)	122.8602	0.147	6	122.8602	0.022	6	122.8602	0.022	6	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CCC)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CCC)(COO)(F)2	O(CCO)	123.5030	0.949	3	123.5030	0.900	3	122.1550	5.207	7	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[5]H)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[5]H)(COO)(F)2	O(CCO)	123.2480	0.000	1	123.2480	0.000	1	122.1550	5.207	7	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[6]H)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[6]H)(COO)(F)2	O(CCO)	123.4450	0.000	1	123.4450	0.000	1	122.1550	5.207	7	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(CCFF)(OH)(O)	C(CCH)(COO)(F)2	O(CCO)	C(CCFF)(OH)(O)	C(CCH)(COO)(F)2	O(CCO)	118.9415	0.691	2	118.9415	0.477	2	122.1550	5.207	7	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:F-1:H-1:	C-3:	C(CCFH)(OC)(O)	C(CNO)(COO)(F)(H)	O(CCO)	C(CCFH)(OC)(O)	C(CNO)(COO)(F)(H)	O(CCO)	123.9300	0.000	1	123.9300	0.000	1	123.6883	0.060	3	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:F-1:H-1:	C-3:	C(CCFH)(OC)(O)	C(COO)2(F)(H)	O(CCO)	C(CCFH)(OC)(O)	C(COO)2(F)(H)	O(CCO)	123.5675	0.180	2	123.5675	0.033	2	123.6883	0.060	3	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCC)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCC)(COO)(H)2	O(CCO)	124.5008	0.606	5	124.5008	0.367	5	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	O(CCO)	124.9417	1.150	7	124.9417	1.323	7	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCN)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCN)(COO)(H)2	O(CCO)	124.6819	1.008	14	124.6819	1.016	14	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	O(CCO)	125.1991	1.328	7	125.1991	1.762	7	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCP)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCP)(COO)(H)2	O(CCO)	126.9700	0.000	1	126.9700	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCS)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCS)(COO)(H)2	O(CCO)	125.1210	0.000	1	125.1210	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5]C)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5]C)(COO)(H)2	O(CCO)	124.6740	0.554	2	124.6740	0.307	2	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5a]2)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5a]2)(COO)(H)2	O(CCO)	124.6250	0.000	1	124.6250	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5a]C[5])(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5a]C[5])(COO)(H)2	O(CCO)	126.4030	0.000	1	126.4030	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5a]O)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5a]O)(COO)(H)2	O(CCO)	124.4850	0.000	1	124.4850	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]O)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]O)(COO)(H)2	O(CCO)	124.8800	0.379	2	124.8800	0.144	2	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CNO)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CNO)(COO)(H)2	O(CCO)	125.6455	0.842	2	125.6455	0.709	2	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OC)(O)	C(COO)2(H)2	O(CCO)	124.8598	0.806	24	124.8598	0.650	24	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CP[5]C)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CP[5]C)(COO)(H)2	O(CCO)	123.6760	0.000	1	123.6760	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OCo)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OCo)(O)	C(COO)2(H)2	O(CCO)	117.2347	1.293	23	117.2347	1.672	23	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OCr)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OCr)(O)	C(COO)2(H)2	O(CCO)	118.4450	0.767	2	118.4450	0.588	2	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OCu)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OCu)(O)	C(COO)2(H)2	O(CCO)	118.3008	1.106	34	118.3008	1.224	34	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CCC)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CCC)(COO)(H)2	O(CCO)	122.6042	0.824	8	122.6042	0.680	8	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CCH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CCH)(COO)(H)2	O(CCO)	124.1234	1.237	5	124.1234	1.530	5	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6a]C)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6a]C)(COO)(H)2	O(CCO)	121.8645	0.984	2	121.8645	0.967	2	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6a]C[5])(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6a]C[5])(COO)(H)2	O(CCO)	120.5930	0.000	1	120.5930	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CClC)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CClC)(COO)(H)2	O(CCO)	122.5290	0.000	1	122.5290	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OH)(O)	C(COO)2(H)2	O(CCO)	121.9835	1.316	96	121.9835	1.732	96	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OMg)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OMg)(O)	C(COO)2(H)2	O(CCO)	117.8607	0.876	4	117.8607	0.768	4	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OMn)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OMn)(O)	C(COO)2(H)2	O(CCO)	118.1898	0.747	6	118.1898	0.558	6	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CCC)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CCC)(COO)(H)2	O(CCO)	121.2650	0.000	1	121.2650	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CCH)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CCH)(COO)(H)2	O(CCO)	116.5210	0.000	1	116.5210	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CCN)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CCN)(COO)(H)2	O(CCO)	116.1205	0.138	2	116.1205	0.019	2	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(COO)2(H)2	O(CCO)	117.1798	1.137	22	117.1798	1.292	22	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OOs)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OOs)(O)	C(COO)2(H)2	O(CCO)	119.2500	0.387	2	119.2500	0.150	2	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OPd)(O)	C(CCC)(COO)(H)2	O(CCO)	C(CCHH)(OPd)(O)	C(CCC)(COO)(H)2	O(CCO)	119.9060	0.000	1	119.9060	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OPd)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OPd)(O)	C(COO)2(H)2	O(CCO)	120.3935	0.290	4	120.3935	0.084	4	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OPt)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OPt)(O)	C(COO)2(H)2	O(CCO)	121.1970	0.758	2	121.1970	0.575	2	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(ORe)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(ORe)(O)	C(COO)2(H)2	O(CCO)	119.9103	1.892	6	119.9103	3.578	6	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(ORu)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(ORu)(O)	C(COO)2(H)2	O(CCO)	117.4915	0.257	2	117.4915	0.066	2	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OSi)(O)	C(CCH)(COO)(H)2	O(CCO)	C(CCHH)(OSi)(O)	C(CCH)(COO)(H)2	O(CCO)	123.6940	0.000	1	123.6940	0.000	1	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(OZn)(O)	C(COO)2(H)2	O(CCO)	C(CCHH)(OZn)(O)	C(COO)2(H)2	O(CCO)	117.4616	1.283	11	117.4616	1.647	11	121.0874	9.306	306	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(COO)(NCC)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(COO)(NCC)(H)2	O(CCO)	125.1939	1.163	48	125.1939	1.352	48	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(COO)(NCH)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(COO)(NCH)(H)2	O(CCO)	124.9761	1.274	82	124.9761	1.624	82	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(COO)(NCO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(COO)(NCO)(H)2	O(CCO)	123.9640	0.428	3	123.9640	0.183	3	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(COO)(NCS)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(COO)(NCS)(H)2	O(CCO)	124.1420	4.008	2	124.1420	16.063	2	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(COO)(NHS)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(COO)(NHS)(H)2	O(CCO)	125.6738	0.897	5	125.6738	0.805	5	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(COO)(NPP)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(COO)(NPP)(H)2	O(CCO)	123.2922	2.237	4	123.2922	5.004	4	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OCo)(O)	C(COO)(NCH)(H)2	O(CCO)	C(CHHN)(OCo)(O)	C(COO)(NCH)(H)2	O(CCO)	118.6507	3.307	3	118.6507	10.938	3	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OCu)(O)	C(COO)(NHS)(H)2	O(CCO)	C(CHHN)(OCu)(O)	C(COO)(NHS)(H)2	O(CCO)	116.8660	0.000	1	116.8660	0.000	1	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OGa)(O)	C(COO)(NCC)(H)2	O(CCO)	C(CHHN)(OGa)(O)	C(COO)(NCC)(H)2	O(CCO)	116.4990	0.285	3	116.4990	0.081	3	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(COO)(NCC)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(COO)(NCC)(H)2	O(CCO)	123.6199	1.753	16	123.6199	3.074	16	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(COO)(NCH)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(COO)(NCH)(H)2	O(CCO)	123.4567	2.138	59	123.4567	4.569	59	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(COO)(NCN)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(COO)(NCN)(H)2	O(CCO)	123.8700	1.605	2	123.8700	2.576	2	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(COO)(NHH)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(COO)(NHH)(H)2	O(CCO)	116.4775	6.868	2	116.4775	47.171	2	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(COO)(NHS)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(COO)(NHS)(H)2	O(CCO)	124.4337	0.819	6	124.4337	0.671	6	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OIn)(O)	C(COO)(NCC)(H)2	O(CCO)	C(CHHN)(OIn)(O)	C(COO)(NCC)(H)2	O(CCO)	117.9978	1.181	6	117.9978	1.396	6	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OMn)(O)	C(COO)(NHS)(H)2	O(CCO)	C(CHHN)(OMn)(O)	C(COO)(NHS)(H)2	O(CCO)	120.0505	0.202	2	120.0505	0.041	2	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OPd)(O)	C(COO)(NCH)(H)2	O(CCO)	C(CHHN)(OPd)(O)	C(COO)(NCH)(H)2	O(CCO)	120.8680	0.000	1	120.8680	0.000	1	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(OZn)(O)	C(COO)(NHS)(H)2	O(CCO)	C(CHHN)(OZn)(O)	C(COO)(NHS)(H)2	O(CCO)	122.2670	0.000	1	122.2670	0.000	1	123.9909	6.063	246	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C-3:S-3:H-1:H-1:	C-3:	C(CHHS)(OH)(O)	C(COO)(SCC)(H)2	O(CCO)	C(CHHS)(OH)(O)	C(COO)(SCC)(H)2	O(CCO)	124.0170	0.000	1	124.0170	0.000	1	124.0170	0.000	1	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:F-1:F-1:	C-3:	C(CC[5]FF)(OC)(O)	C(C[5]C[5]2)(COO)(F)2	O(CCO)	C(CC[5]FF)(OC)(O)	C(C[5]C[5]2)(COO)(F)2	O(CCO)	122.6920	0.000	1	122.6920	0.000	1	122.6920	0.000	1	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	123.1120	0.000	1	123.1120	0.000	1	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2)(COO)(H)2	O(CCO)	125.2132	0.408	4	125.2132	0.166	4	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)2	O(CCO)	124.5190	1.240	2	124.5190	1.538	2	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5,6]C[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,6]C[5])(COO)(H)2	O(CCO)	123.8320	0.000	1	123.8320	0.000	1	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,5a]C[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,5a]C[5])(COO)(H)2	O(CCO)	122.8600	0.000	1	122.8600	0.000	1	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6]C[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6]C[5])(COO)(H)2	O(CCO)	123.6910	0.000	1	123.6910	0.000	1	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	123.9170	0.365	2	123.9170	0.133	2	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2)(COO)(H)2	O(CCO)	126.1060	0.000	1	126.1060	0.000	1	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]P[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]P[5])(COO)(H)2	O(CCO)	120.6520	0.000	1	120.6520	0.000	1	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]S[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]S[5])(COO)(H)2	O(CCO)	123.4440	0.000	1	123.4440	0.000	1	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(ONi)(O)	C(C[5]C[5]N[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(ONi)(O)	C(C[5]C[5]N[5])(COO)(H)2	O(CCO)	118.6500	0.000	1	118.6500	0.000	1	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(ONi)(O)	C(C[5]N[5]2)(COO)(H)2	O(CCO)	C(CC[5]HH)(ONi)(O)	C(C[5]N[5]2)(COO)(H)2	O(CCO)	118.0600	0.153	2	118.0600	0.023	2	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OZn)(O)	C(C[5]C[5]N[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OZn)(O)	C(C[5]C[5]N[5])(COO)(H)2	O(CCO)	117.9530	0.000	1	117.9530	0.000	1	122.8497	7.634	19	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:F-1:F-1:	C-3:	C(CC[5a]FF)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(F)2	O(CCO)	C(CC[5a]FF)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(F)2	O(CCO)	123.0460	0.000	1	123.0460	0.000	1	123.0460	0.000	1	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6]N[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6]N[5a])(COO)(H)2	O(CCO)	125.2365	0.172	2	125.2365	0.030	2	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	125.6402	0.998	10	125.6402	0.996	10	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)	124.8555	0.231	2	124.8555	0.053	2	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]S[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]S[5a])(COO)(H)2	O(CCO)	125.5680	0.000	1	125.5680	0.000	1	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CCO)	125.6860	0.232	3	125.6860	0.054	3	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	124.9662	0.997	12	124.9662	0.995	12	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CCO)	125.4032	0.904	27	125.4032	0.817	27	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)2	O(CCO)	125.5360	0.000	1	125.5360	0.000	1	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5,5a]C[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5,5a]C[5a])(COO)(H)2	O(CCO)	125.2580	0.000	1	125.2580	0.000	1	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a,5a]C[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a,5a]C[5a])(COO)(H)2	O(CCO)	124.7773	0.399	3	124.7773	0.160	3	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a,6a]C[5a])(COO)(H)2	O(CCO)	125.7380	0.000	1	125.7380	0.000	1	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a]2)(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a]2)(COO)(H)2	O(CCO)	125.9880	0.000	1	125.9880	0.000	1	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OC[6a])(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CCO)	C(CC[5a]HH)(OC[6a])(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CCO)	126.7740	0.099	2	126.7740	0.010	2	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OCo)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OCo)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	118.8740	0.000	1	118.8740	0.000	1	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6]C[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6]C[5a])(COO)(H)2	O(CCO)	123.2250	0.000	1	123.2250	0.000	1	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	124.0741	1.157	31	124.0741	1.338	31	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CCO)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CCO)	123.8125	0.325	2	123.8125	0.105	2	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	123.6723	1.934	3	123.6723	3.740	3	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CCO)	121.6562	2.160	23	121.6562	4.665	23	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(OH)(O)	C(C[5a]N[5a]2)(COO)(H)2	O(CCO)	C(CC[5a]HH)(OH)(O)	C(C[5a]N[5a]2)(COO)(H)2	O(CCO)	124.0435	1.327	2	124.0435	1.762	2	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(ONi)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CC[5a]HH)(ONi)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	118.2360	0.000	1	118.2360	0.000	1	124.2042	3.956	130	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)(H)2	O(CCO)	126.3790	0.000	1	126.3790	0.000	1	123.6593	7.537	17	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2)(COO)(H)2	O(CCO)	124.5050	0.000	1	124.5050	0.000	1	123.6593	7.537	17	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)2	O(CCO)	124.7480	3.618	2	124.7480	13.087	2	123.6593	7.537	17	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)2	O(CCO)	123.5035	1.214	2	123.5035	1.474	2	123.6593	7.537	17	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]N[5,6]C[6])(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]N[5,6]C[6])(COO)(H)2	O(CCO)	126.4720	0.000	1	126.4720	0.000	1	123.6593	7.537	17	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6]C[6])(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6]C[6])(COO)(H)2	O(CCO)	125.0015	0.054	2	125.0015	0.003	2	123.6593	7.537	17	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6a]C[6])(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6a]C[6])(COO)(H)2	O(CCO)	124.3630	0.000	1	124.3630	0.000	1	123.6593	7.537	17	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2)(COO)(H)2	O(CCO)	124.8067	0.757	3	124.8067	0.573	3	123.6593	7.537	17	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(ONi)(O)	C(C[6]C[6]N[6])(COO)(H)2	O(CCO)	C(CC[6]HH)(ONi)(O)	C(C[6]C[6]N[6])(COO)(H)2	O(CCO)	117.2250	0.000	1	117.2250	0.000	1	123.6593	7.537	17	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(ORh)(O)	C(C[6]C[6]N[6])(COO)(H)2	O(CCO)	C(CC[6]HH)(ORh)(O)	C(C[6]C[6]N[6])(COO)(H)2	O(CCO)	120.7793	2.461	3	120.7793	6.055	3	123.6593	7.537	17	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:Br-1:H-1:	C-3:	C(CC[6a]BrH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(Br)(H)	O(CCO)	C(CC[6a]BrH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(Br)(H)	O(CCO)	126.5050	0.000	1	126.5050	0.000	1	126.5050	0.000	1	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:F-1:	C-3:	C(CC[6a]FF)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	O(CCO)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	O(CCO)	123.2295	1.044	2	123.2295	1.091	2	123.1392	2.362	14	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:F-1:	C-3:	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(COO)(F)2	O(CCO)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(COO)(F)2	O(CCO)	123.3930	0.000	2	123.3930	0.000	2	123.1392	2.362	14	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:F-1:	C-3:	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)2	O(CCO)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)2	O(CCO)	123.5520	1.034	9	123.5520	1.069	9	123.1392	2.362	14	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:F-1:	C-3:	C(CC[6a]FF)(OH)(O)	C(C[6a]C[6a]2)(COO)(F)2	O(CCO)	C(CC[6a]FF)(OH)(O)	C(C[6a]C[6a]2)(COO)(F)2	O(CCO)	118.7360	0.000	1	118.7360	0.000	1	123.1392	2.362	14	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:H-1:	C-3:	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)(H)	O(CCO)	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)(H)	O(CCO)	125.4750	0.662	2	125.4750	0.438	2	124.8367	1.441	3	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:H-1:	C-3:	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(F)(H)	O(CCO)	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(F)(H)	O(CCO)	123.5600	0.000	1	123.5600	0.000	1	124.8367	1.441	3	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OB[6a])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OB[6a])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	125.5610	0.000	1	125.5610	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(COO)(H)2	O(CCO)	123.7060	0.000	1	123.7060	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(H)2	O(CCO)	125.4070	0.000	1	125.4070	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	O(CCO)	124.2420	0.000	1	124.2420	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	126.0298	0.872	8	126.0298	0.761	8	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	125.2399	1.503	54	125.2399	2.259	54	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	O(CCO)	124.4747	2.357	3	124.4747	5.556	3	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]N[5a,6a]C[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]N[5a,6a]C[6a])(COO)(H)2	O(CCO)	124.7865	1.374	2	124.7865	1.888	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC[3,6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC[3,6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	129.8150	0.000	1	129.8150	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	125.4940	0.728	2	125.4940	0.530	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	124.7440	0.000	1	124.7440	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC[6a])(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC[6a])(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	126.6670	0.141	2	126.6670	0.020	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OC[6a])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OC[6a])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	129.1150	0.000	1	129.1150	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OCd)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OCd)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	117.0870	0.000	1	117.0870	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OCo)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(OCo)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	117.3120	0.000	1	117.3120	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OCo)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OCo)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	117.4563	2.654	3	117.4563	7.044	3	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	O(CCO)	122.9720	0.940	2	122.9720	0.884	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	123.1642	2.121	12	123.1642	4.500	12	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	123.3373	1.626	75	123.3373	2.644	75	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OIn)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OIn)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	120.4880	4.040	2	120.4880	16.325	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OIr)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OIr)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	119.6380	0.252	2	119.6380	0.063	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OLi)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OLi)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	118.3110	0.000	1	118.3110	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	127.3304	0.572	5	127.3304	0.327	5	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(ON[6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(ON[6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	125.8340	0.000	1	125.8340	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(ONi)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(ONi)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	117.4955	0.698	2	117.4955	0.487	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OP)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OP)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	125.4240	0.000	1	125.4240	0.000	1	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(ORh)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	O(CCO)	C(CC[6a]HH)(ORh)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	O(CCO)	120.8005	1.747	2	120.8005	3.053	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OSb)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OSb)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	122.1345	2.040	2	122.1345	4.162	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OSn)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OSn)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	122.0480	0.898	2	122.0480	0.806	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(OZn)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CC[6a]HH)(OZn)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)	118.7475	0.711	2	118.7475	0.505	2	123.8712	6.317	194	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NC[5]C)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NC[5]C)(COO)(H)2	O(CCO)	125.3780	0.191	2	125.3780	0.036	2	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NC[5]H)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NC[5]H)(COO)(H)2	O(CCO)	125.1463	0.313	3	125.1463	0.098	3	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NC[5a]C)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NC[5a]C)(COO)(H)2	O(CCO)	124.6770	0.562	4	124.6770	0.316	4	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NC[5a]H)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NC[5a]H)(COO)(H)2	O(CCO)	126.0010	0.000	1	126.0010	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NC[6]2)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NC[6]2)(COO)(H)2	O(CCO)	125.6300	0.000	1	125.6300	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NC[6]C)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NC[6]C)(COO)(H)2	O(CCO)	124.5140	1.421	4	124.5140	2.020	4	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NC[6a]2)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NC[6a]2)(COO)(H)2	O(CCO)	125.3697	1.288	7	125.3697	1.659	7	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NC[6a]C)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NC[6a]C)(COO)(H)2	O(CCO)	125.2275	1.356	35	125.2275	1.839	35	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NC[6a]H)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NC[6a]H)(COO)(H)2	O(CCO)	124.8179	1.104	15	124.8179	1.219	15	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NC[6a]S)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NC[6a]S)(COO)(H)2	O(CCO)	125.4955	0.064	2	125.4955	0.004	2	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NPdC)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NPdC)(COO)(H)2	O(CCO)	126.0003	1.723	3	126.0003	2.970	3	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NRhC)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NRhC)(COO)(H)2	O(CCO)	126.7400	0.000	1	126.7400	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OCo)(O)	C(NCoC)(COO)(H)2	O(CCO)	C(CHHN)(OCo)(O)	C(NCoC)(COO)(H)2	O(CCO)	118.6575	1.855	2	118.6575	3.440	2	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OCu)(O)	C(NC[5]Cu)(COO)(H)2	O(CCO)	C(CHHN)(OCu)(O)	C(NC[5]Cu)(COO)(H)2	O(CCO)	120.2710	0.000	1	120.2710	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OCu)(O)	C(NCuC)(COO)(H)2	O(CCO)	C(CHHN)(OCu)(O)	C(NCuC)(COO)(H)2	O(CCO)	119.0618	0.726	14	119.0618	0.527	14	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NC[6]2)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NC[6]2)(COO)(H)2	O(CCO)	120.8530	0.000	1	120.8530	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NC[6]H)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NC[6]H)(COO)(H)2	O(CCO)	123.5704	0.513	5	123.5704	0.263	5	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NC[6a]C)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NC[6a]C)(COO)(H)2	O(CCO)	123.0507	1.512	14	123.0507	2.286	14	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NC[6a]H)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NC[6a]H)(COO)(H)2	O(CCO)	121.7895	2.176	2	121.7895	4.734	2	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NC[6a]N)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NC[6a]N)(COO)(H)2	O(CCO)	123.2300	0.000	1	123.2300	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NReC)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NReC)(COO)(H)2	O(CCO)	123.6020	0.000	1	123.6020	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OLi)(O)	C(NC[6a]H)(COO)(H)2	O(CCO)	C(CHHN)(OLi)(O)	C(NC[6a]H)(COO)(H)2	O(CCO)	120.4910	0.000	1	120.4910	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OMn)(O)	C(NC[6a]H)(COO)(H)2	O(CCO)	C(CHHN)(OMn)(O)	C(NC[6a]H)(COO)(H)2	O(CCO)	120.4920	0.000	1	120.4920	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OMn)(O)	C(NMnC)(COO)(H)2	O(CCO)	C(CHHN)(OMn)(O)	C(NMnC)(COO)(H)2	O(CCO)	116.9450	0.000	1	116.9450	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(ONi)(O)	C(NNiC)(COO)(H)2	O(CCO)	C(CHHN)(ONi)(O)	C(NNiC)(COO)(H)2	O(CCO)	119.9970	1.255	10	119.9970	1.576	10	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(ORe)(O)	C(NReC)(COO)(H)2	O(CCO)	C(CHHN)(ORe)(O)	C(NReC)(COO)(H)2	O(CCO)	116.9890	4.554	2	116.9890	20.737	2	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(OSn)(O)	C(NSnC)(COO)(H)2	O(CCO)	C(CHHN)(OSn)(O)	C(NSnC)(COO)(H)2	O(CCO)	119.0090	0.000	1	119.0090	0.000	1	123.3356	7.800	135	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:Br-1:Br-1:	C-3:	C(CN[5]Br2)(OC)(O)	C(N[5]C[5]2)(COO)(Br)2	O(CCO)	C(CN[5]Br2)(OC)(O)	C(N[5]C[5]2)(COO)(Br)2	O(CCO)	120.7610	0.000	1	120.7610	0.000	1	120.7610	0.000	1	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	125.4075	0.354	2	125.4075	0.126	2	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	124.7354	1.174	33	124.7354	1.379	33	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CCO)	123.8153	2.374	3	123.8153	5.635	3	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]O[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]O[5])(COO)(H)2	O(CCO)	124.4160	0.000	1	124.4160	0.000	1	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CCO)	125.2087	0.395	4	125.2087	0.156	4	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OC[6])(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	C(CN[5]HH)(OC[6])(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	124.8443	0.772	4	124.8443	0.597	4	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OCo)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OCo)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	117.5030	0.000	1	117.5030	0.000	1	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OCo)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	C(CN[5]HH)(OCo)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	115.5210	0.349	2	115.5210	0.122	2	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OCu)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OCu)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	117.2380	0.000	1	117.2380	0.000	1	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OH)(O)	C(N[5]C[5,5]C[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OH)(O)	C(N[5]C[5,5]C[5])(COO)(H)2	O(CCO)	125.9560	0.000	1	125.9560	0.000	1	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OH)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OH)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	120.5622	2.801	5	120.5622	7.844	5	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OH)(O)	C(N[5]C[5,6a]N[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OH)(O)	C(N[5]C[5,6a]N[5])(COO)(H)2	O(CCO)	121.0290	1.931	4	121.0290	3.727	4	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OH)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	C(CN[5]HH)(OH)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	123.3124	1.316	25	123.3124	1.731	25	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OH)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OH)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CCO)	123.4133	1.814	6	123.4133	3.291	6	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OMn)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OMn)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	119.8280	0.000	1	119.8280	0.000	1	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OO)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OO)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CCO)	126.3030	0.000	1	126.3030	0.000	1	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OPd)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OPd)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	120.1770	0.000	1	120.1770	0.000	1	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(ORu)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	C(CN[5]HH)(ORu)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	114.9010	0.000	1	114.9010	0.000	1	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OSn)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	C(CN[5]HH)(OSn)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)	119.4120	0.188	3	119.4120	0.035	3	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OZn)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OZn)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)	117.3730	0.000	1	117.3730	0.000	1	123.2193	7.064	100	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OAg)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OAg)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	114.5250	0.000	1	114.5250	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]B[5a]C[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]B[5a]C[5a])(COO)(H)2	O(CCO)	124.3610	0.000	1	124.3610	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6]C[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6]C[5a])(COO)(H)2	O(CCO)	125.5440	0.000	1	125.5440	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]2)(COO)(H)2	O(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]2)(COO)(H)2	O(CCO)	122.3410	0.000	1	122.3410	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a,6])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a,6])(COO)(H)2	O(CCO)	124.9910	0.000	1	124.9910	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	124.8692	1.173	25	124.8692	1.376	25	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)	126.6360	0.000	1	126.6360	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CCO)	124.9236	0.790	15	124.9236	0.624	15	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	125.0279	0.708	19	125.0279	0.501	19	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OCo)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OCo)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	115.2660	0.000	1	115.2660	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OCu)(O)	C(N[5a]C[5a,6a]2)(COO)(H)2	O(CCO)	C(CN[5a]HH)(OCu)(O)	C(N[5a]C[5a,6a]2)(COO)(H)2	O(CCO)	117.5055	0.303	2	117.5055	0.092	2	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OH)(O)	C(N[5a]B[5a]C[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OH)(O)	C(N[5a]B[5a]C[5a])(COO)(H)2	O(CCO)	122.4770	0.000	1	122.4770	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]2)(COO)(H)2	O(CCO)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]2)(COO)(H)2	O(CCO)	123.4940	0.000	1	123.4940	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	125.1728	0.716	4	125.1728	0.512	4	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)	123.6680	0.000	1	123.6680	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CCO)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CCO)	123.2920	1.094	21	123.2920	1.197	21	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCO)	124.1317	0.863	12	124.1317	0.744	12	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]S[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]S[5a])(COO)(H)2	O(CCO)	124.6600	0.000	1	124.6600	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OH)(O)	C(N[5a]N[5a]2)(COO)(H)2	O(CCO)	C(CN[5a]HH)(OH)(O)	C(N[5a]N[5a]2)(COO)(H)2	O(CCO)	124.2130	0.486	2	124.2130	0.237	2	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OMn)(O)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OMn)(O)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)	119.6050	0.000	1	119.6050	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(OZn)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	C(CN[5a]HH)(OZn)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)	118.7130	0.000	1	118.7130	0.000	1	124.0729	4.163	113	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	O(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	O(CCO)	125.0660	0.180	2	125.0660	0.032	2	123.4913	10.084	53	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)	125.1458	1.645	24	125.1458	2.705	24	123.4913	10.084	53	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6]S[6])(COO)(H)2	O(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]S[6])(COO)(H)2	O(CCO)	125.7620	1.444	2	125.7620	2.085	2	123.4913	10.084	53	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OCo)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)	C(CN[6]HH)(OCo)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)	116.8720	0.000	1	116.8720	0.000	1	123.4913	10.084	53	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6]2)(COO)(H)2	O(CCO)	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6]2)(COO)(H)2	O(CCO)	125.3727	0.531	3	125.3727	0.282	3	123.4913	10.084	53	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	O(CCO)	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	O(CCO)	122.9885	1.195	4	122.9885	1.428	4	123.4913	10.084	53	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)	122.8980	1.796	12	122.8980	3.226	12	123.4913	10.084	53	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(ONi)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)	C(CN[6]HH)(ONi)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)	116.2000	0.000	1	116.2000	0.000	1	123.4913	10.084	53	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OZn)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)	C(CN[6]HH)(OZn)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)	115.9913	0.551	4	115.9913	0.304	4	123.4913	10.084	53	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[5a,6a]C[6a])(COO)(H)2	O(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[5a,6a]C[6a])(COO)(H)2	O(CCO)	124.7635	0.603	2	124.7635	0.364	2	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a,6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a,6a]2)(COO)(H)2	O(CCO)	125.3510	0.000	1	125.3510	0.000	1	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	124.1550	2.550	2	124.1550	6.502	2	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	124.8572	0.758	8	124.8572	0.574	8	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]N[6a])(COO)(H)2	O(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]N[6a])(COO)(H)2	O(CCO)	126.2400	0.209	2	126.2400	0.044	2	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OCd)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(OCd)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	117.5320	3.923	2	117.5320	15.390	2	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OCo)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(OCo)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	114.3630	0.000	1	114.3630	0.000	1	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a,6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a,6a]2)(COO)(H)2	O(CCO)	124.5370	0.000	1	124.5370	0.000	1	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)	124.5000	0.000	1	124.5000	0.000	1	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	122.7616	2.332	10	122.7616	5.437	10	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a]N[6a])(COO)(H)2	O(CCO)	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a]N[6a])(COO)(H)2	O(CCO)	121.8435	0.983	4	121.8435	0.967	4	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OMn)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(OMn)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	118.2715	2.493	2	118.2715	6.213	2	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(ONi)(O)	C(N[6a]C[6a,6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(ONi)(O)	C(N[6a]C[6a,6a]2)(COO)(H)2	O(CCO)	116.4360	0.000	1	116.4360	0.000	1	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(ONi)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(ONi)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	114.8230	0.000	1	114.8230	0.000	1	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(OZn)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	C(CN[6a]HH)(OZn)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)	120.3280	0.000	1	120.3280	0.000	1	122.4644	11.656	39	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(OCd)(O)	C(OCdC)(COO)(H)2	O(CCO)	C(CHHO)(OCd)(O)	C(OCdC)(COO)(H)2	O(CCO)	115.7375	0.101	2	115.7375	0.010	2	116.7162	0.726	56	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(OCo)(O)	C(OC[6a]Co)(COO)(H)2	O(CCO)	C(CHHO)(OCo)(O)	C(OC[6a]Co)(COO)(H)2	O(CCO)	115.2830	0.119	2	115.2830	0.014	2	116.7162	0.726	56	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(OCo)(O)	C(OCoC)(COO)(H)2	O(CCO)	C(CHHO)(OCo)(O)	C(OCoC)(COO)(H)2	O(CCO)	116.5128	0.906	11	116.5128	0.822	11	116.7162	0.726	56	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(OCo)(O)	C(OCoH)(COO)(H)2	O(CCO)	C(CHHO)(OCo)(O)	C(OCoH)(COO)(H)2	O(CCO)	116.9505	0.046	2	116.9505	0.002	2	116.7162	0.726	56	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(OCu)(O)	C(OCuC)(COO)(H)2	O(CCO)	C(CHHO)(OCu)(O)	C(OCuC)(COO)(H)2	O(CCO)	117.1516	0.510	21	117.1516	0.260	21	116.7162	0.726	56	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(OCu)(O)	C(OCuH)(COO)(H)2	O(CCO)	C(CHHO)(OCu)(O)	C(OCuH)(COO)(H)2	O(CCO)	117.9217	0.314	3	117.9217	0.098	3	116.7162	0.726	56	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(OMg)(O)	C(OMgH)(COO)(H)2	O(CCO)	C(CHHO)(OMg)(O)	C(OMgH)(COO)(H)2	O(CCO)	117.5290	0.000	1	117.5290	0.000	1	116.7162	0.726	56	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(ONi)(O)	C(OC[6a]Ni)(COO)(H)2	O(CCO)	C(CHHO)(ONi)(O)	C(OC[6a]Ni)(COO)(H)2	O(CCO)	115.5902	0.260	4	115.5902	0.068	4	116.7162	0.726	56	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(ONi)(O)	C(ONiC)(COO)(H)2	O(CCO)	C(CHHO)(ONi)(O)	C(ONiC)(COO)(H)2	O(CCO)	116.7045	0.232	8	116.7045	0.054	8	116.7162	0.726	56	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(OSr)(O)	C(OSrC)(COO)(H)2	O(CCO)	C(CHHO)(OSr)(O)	C(OSrC)(COO)(H)2	O(CCO)	115.5245	1.483	2	115.5245	2.199	2	116.7162	0.726	56	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OC)(O)	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	O(CCO)	C(CHHS)(OC)(O)	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	O(CCO)	123.8564	1.810	7	123.8564	3.277	7	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OC)(O)	C(SC[3x3,4,3x5,14x6]Co)(COO)(H)2	O(CCO)	C(CHHS)(OC)(O)	C(SC[3x3,4,3x5,14x6]Co)(COO)(H)2	O(CCO)	124.6770	0.000	1	124.6770	0.000	1	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OC)(O)	C(SFe2)(COO)(H)2	O(CCO)	C(CHHS)(OC)(O)	C(SFe2)(COO)(H)2	O(CCO)	124.6570	0.000	1	124.6570	0.000	1	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OC)(O)	C(SPdC)(COO)(H)2	O(CCO)	C(CHHS)(OC)(O)	C(SPdC)(COO)(H)2	O(CCO)	125.0030	0.006	2	125.0030	0.000	2	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OCd)(O)	C(SCdC)(COO)(H)2	O(CCO)	C(CHHS)(OCd)(O)	C(SCdC)(COO)(H)2	O(CCO)	114.0935	0.863	2	114.0935	0.745	2	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OCo)(O)	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	O(CCO)	C(CHHS)(OCo)(O)	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	O(CCO)	119.2320	0.000	1	119.2320	0.000	1	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OCo)(O)	C(SC[5x3,5x5,20x6]Co)(COO)(H)2	O(CCO)	C(CHHS)(OCo)(O)	C(SC[5x3,5x5,20x6]Co)(COO)(H)2	O(CCO)	118.0480	0.000	1	118.0480	0.000	1	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OCo)(O)	C(SCoC)(COO)(H)2	O(CCO)	C(CHHS)(OCo)(O)	C(SCoC)(COO)(H)2	O(CCO)	116.7387	0.885	13	116.7387	0.784	13	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OCu)(O)	C(SC[6a]O)(COO)(H)2	O(CCO)	C(CHHS)(OCu)(O)	C(SC[6a]O)(COO)(H)2	O(CCO)	118.9270	0.000	1	118.9270	0.000	1	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OCu)(O)	C(SCuC)(COO)(H)2	O(CCO)	C(CHHS)(OCu)(O)	C(SCuC)(COO)(H)2	O(CCO)	116.3030	1.597	4	116.3030	2.551	4	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OH)(O)	C(SC[6a]O)(COO)(H)2	O(CCO)	C(CHHS)(OH)(O)	C(SC[6a]O)(COO)(H)2	O(CCO)	123.6015	0.576	2	123.6015	0.332	2	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(ONi)(O)	C(SNiC)(COO)(H)2	O(CCO)	C(CHHS)(ONi)(O)	C(SNiC)(COO)(H)2	O(CCO)	116.3920	0.788	8	116.3920	0.621	8	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(ORe)(O)	C(SReC)(COO)(H)2	O(CCO)	C(CHHS)(ORe)(O)	C(SReC)(COO)(H)2	O(CCO)	117.6048	1.063	5	117.6048	1.131	5	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OZn)(O)	C(SZnC)(COO)(H)2	O(CCO)	C(CHHS)(OZn)(O)	C(SZnC)(COO)(H)2	O(CCO)	115.6057	0.063	3	115.6057	0.004	3	118.5632	12.482	51	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:O-2:O-1:	S[5,6]-3:C-3:H-1:H-1:	C-3:	C(CS[5,6]HH)(OH)(O)	C(S[5,6]C[5,5,6]C[5,6])(COO)(H)2	O(CCO)	C(CS[5,6]HH)(OH)(O)	C(S[5,6]C[5,5,6]C[5,6])(COO)(H)2	O(CCO)	124.3860	0.000	1	124.3860	0.000	1	124.3860	0.000	1	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:	C-4:S-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(SFe)(O)	C(C[6a]C[6a]2)(COS)(H)2	O(CCS)	C(CC[6a]HH)(SFe)(O)	C(C[6a]C[6a]2)(COS)(H)2	O(CCS)	120.5440	0.000	1	120.5440	0.000	1	120.5440	0.000	1	122.7170	10.088	1523	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:N-2:O-1:	C-3:C-3:C-2:H-1:	C-3:	C(CCCH)(NC)(O)	C(CNO)2(CN)(H)	O(CCN)	C(CCCH)(NC)(O)	C(CNO)2(CN)(H)	O(CCN)	119.4850	0.000	1	119.4850	0.000	1	119.4850	0.000	1	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C-3:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CNO)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CNO)(COO)(NC)(H)	O(CCO)	123.3770	0.000	1	123.3770	0.000	1	123.3770	0.000	1	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCH)(COO)(OSi)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCH)(COO)(OSi)(H)	O(CCO)	121.2555	0.684	2	121.2555	0.468	2	122.2502	2.810	23	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCN)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCN)(COO)(OH)(H)	O(CCO)	123.0440	0.000	1	123.0440	0.000	1	122.2502	2.810	23	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(COO)2(OC)(H)	O(CCO)	C(CCHO)(OC)(O)	C(COO)2(OC)(H)	O(CCO)	123.3088	0.555	14	123.3088	0.308	14	122.2502	2.810	23	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(OCu)(O)	C(COO)2(OH)(H)	O(CCO)	C(CCHO)(OCu)(O)	C(COO)2(OH)(H)	O(CCO)	119.3225	0.945	4	119.3225	0.894	4	122.2502	2.810	23	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(COO)2(OH)(H)	O(CCO)	C(CCHO)(OH)(O)	C(COO)2(OH)(H)	O(CCO)	121.2930	0.506	2	121.2930	0.256	2	122.2502	2.810	23	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C-3:C-3:S-2:H-1:	C-3:	C(CCHS)(OC)(O)	C(CC[6a]N)(COO)(SC)(H)	O(CCO)	C(CCHS)(OC)(O)	C(CC[6a]N)(COO)(SC)(H)	O(CCO)	125.7830	1.648	2	125.7830	2.714	2	125.7830	2.714	2	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]N[5])(COO)(OH)(H)	O(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]N[5])(COO)(OH)(H)	O(CCO)	124.2340	0.000	1	124.2340	0.000	1	124.2340	0.000	1	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:O-2:H-1:	C-3:	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	O(CCO)	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	O(CCO)	124.5570	0.000	1	124.5570	0.000	1	123.6100	1.132	5	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:O-2:H-1:	C-3:	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	O(CCO)	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	O(CCO)	124.6220	0.000	1	124.6220	0.000	1	123.6100	1.132	5	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:O-2:H-1:	C-3:	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	O(CCO)	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	O(CCO)	123.8440	0.000	1	123.8440	0.000	1	123.6100	1.132	5	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:O-2:H-1:	C-3:	C(CC[5a]HO)(OC[6])(O)	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	O(CCO)	C(CC[5a]HO)(OC[6])(O)	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	O(CCO)	122.5135	0.383	2	122.5135	0.146	2	123.6100	1.132	5	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6,6]-3:C-3:O-2:H-1:	C-3:	C(CC[6,6]HO)(OC)(O)	C(C[6,6]C[3x6]C[6,6])(COO)(OC)(H)	O(CCO)	C(CC[6,6]HO)(OC)(O)	C(C[6,6]C[3x6]C[6,6])(COO)(OC)(H)	O(CCO)	123.0990	0.000	1	123.0990	0.000	1	123.0990	0.000	1	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(OH)(O)	C(C[6]C[6]2)(COO)(OH)(H)	O(CCO)	C(CC[6]HO)(OH)(O)	C(C[6]C[6]2)(COO)(OH)(H)	O(CCO)	122.3660	0.000	1	122.3660	0.000	1	122.3660	0.000	1	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-2:F-1:	C-3:	C(CC[6a]CF)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(CN)(F)	O(CCO)	C(CC[6a]CF)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(CN)(F)	O(CCO)	124.7590	0.000	1	124.7590	0.000	1	124.7590	0.000	1	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	125.9642	1.054	4	125.9642	1.111	4	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)	124.4852	0.502	14	124.4852	0.252	14	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OS)(H)	O(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OS)(H)	O(CCO)	125.3800	0.088	2	125.3800	0.008	2	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	C(CC[6a]HO)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	124.8457	0.123	4	124.8457	0.015	4	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OC[6,6])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	C(CC[6a]HO)(OC[6,6])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	127.0390	0.000	1	127.0390	0.000	1	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	125.4783	0.279	3	125.4783	0.078	3	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)	124.6244	0.590	5	124.6244	0.348	5	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OC[6a])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	C(CC[6a]HO)(OC[6a])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	126.6855	0.799	4	126.6855	0.638	4	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)	124.1580	0.439	3	124.1580	0.193	3	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)	122.6523	1.131	72	122.6523	1.279	72	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OPt)(O)	C(C[6a]C[6a]2)(COO)(OPt)(H)	O(CCO)	C(CC[6a]HO)(OPt)(O)	C(C[6a]C[6a]2)(COO)(OPt)(H)	O(CCO)	119.8950	0.000	1	119.8950	0.000	1	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(OSb)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)	C(CC[6a]HO)(OSb)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)	123.1485	0.081	2	123.1485	0.007	2	123.4762	2.552	115	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:S-2:H-1:	C-3:	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	O(CCO)	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	O(CCO)	127.0210	0.000	1	127.0210	0.000	1	125.8037	1.182	3	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:S-2:H-1:	C-3:	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	O(CCO)	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	O(CCO)	124.9290	0.000	1	124.9290	0.000	1	125.8037	1.182	3	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:S-2:H-1:	C-3:	C(CC[6a]HS)(OH)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	O(CCO)	C(CC[6a]HS)(OH)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	O(CCO)	125.4610	0.000	1	125.4610	0.000	1	125.8037	1.182	3	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:	C-4:S-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(SC[6])(O)	C(C[6a]C[6a]2)(COS)(OC)(H)	O(CCS)	C(CC[6a]HO)(SC[6])(O)	C(C[6a]C[6a]2)(COS)(OC)(H)	O(CCS)	121.9255	0.235	2	121.9255	0.055	2	121.9255	0.055	2	123.3315	2.871	156	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:2:	3:	C-4:O-2:O-1:	C-3:C-3:N-2:N-2:	C-3:	C(CCNN)(OC)(O)	C(CC[6a]O)(COO)(NN)2	O(CCO)	C(CCNN)(OC)(O)	C(CC[6a]O)(COO)(NN)2	O(CCO)	123.9700	0.000	1	123.9700	0.000	1	123.9700	0.000	1	123.7417	0.200	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:2:	3:	C-4:O-2:O-1:	C-3:C-3:O-2:O-2:	C-3:	C(CCOO)(OC)(O)	C(COO)2(OH)2	O(CCO)	C(CCOO)(OC)(O)	C(COO)2(OH)2	O(CCO)	123.8970	0.210	4	123.8970	0.044	4	123.8970	0.044	4	123.7417	0.200	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:O-2:	C-3:	C(CC[6a]OO)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(OH)2	O(CCO)	C(CC[6a]OO)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(OH)2	O(CCO)	122.8920	0.000	1	122.8920	0.000	1	122.8920	0.000	1	123.7417	0.200	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:3:	3:	C-4:O-2:O-1:	C[6a]-3:N[5]-3:S-2:C-3:	C-3:	C(CC[6a]N[5]S)(OC)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(SC[6a])(COO)	O(CCO)	C(CC[6a]N[5]S)(OC)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(SC[6a])(COO)	O(CCO)	126.1490	0.000	1	126.1490	0.000	1	126.1490	0.000	1	126.1490	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:N-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(NC[6a])(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	C(CC[6a]2H)(NC[6a])(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	121.4140	0.000	1	121.4140	0.000	1	121.4140	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:F-1:	C-3:	C(CCCF)(OC)(O)	C(CCC)(COO)2(F)	O(CCO)	C(CCCF)(OC)(O)	C(CCC)(COO)2(F)	O(CCO)	124.0935	0.180	2	124.0935	0.033	2	124.0935	0.033	2	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCC)(CCH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCC)(CCH)(COO)(H)	O(CCO)	125.9240	0.000	1	125.9240	0.000	1	124.6932	1.454	18	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCC)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCC)(COO)2(H)	O(CCO)	124.9558	0.800	6	124.9558	0.641	6	124.6932	1.454	18	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCH)2(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCH)2(COO)(H)	O(CCO)	127.1980	0.000	1	127.1980	0.000	1	124.6932	1.454	18	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[3x6]O)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[3x6]O)(COO)2(H)	O(CCO)	123.8415	0.882	2	123.8415	0.778	2	124.6932	1.454	18	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5]S)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5]S)(COO)2(H)	O(CCO)	125.0830	1.697	2	125.0830	2.880	2	124.6932	1.454	18	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]C[4])(CNN)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]C[4])(CNN)(COO)(H)	O(CCO)	125.5530	0.000	1	125.5530	0.000	1	124.6932	1.454	18	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	O(CCO)	123.9095	0.402	2	123.9095	0.162	2	124.6932	1.454	18	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]N)(CCN)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]N)(CCN)(COO)(H)	O(CCO)	124.3180	0.000	1	124.3180	0.000	1	124.6932	1.454	18	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CClC)(CCH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CClC)(CCH)(COO)(H)	O(CCO)	123.0405	0.416	2	123.0405	0.173	2	124.6932	1.454	18	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCC)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCC)(COO)(NHS)(H)	O(CCO)	125.6300	0.000	1	125.6300	0.000	1	124.0588	1.093	11	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCS)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCS)(COO)(NHS)(H)	O(CCO)	125.4360	0.000	1	125.4360	0.000	1	124.0588	1.093	11	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(COO)2(NCS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(COO)2(NCS)(H)	O(CCO)	123.7451	0.893	8	123.7451	0.798	8	124.0588	1.093	11	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCH)(COO)(NHS)(H)	O(CCO)	123.6200	0.000	1	123.6200	0.000	1	124.0588	1.093	11	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C-3:N-3:N-3:H-1:	C-3:	C(CHNN)(OC)(O)	C(COO)(NCH)2(H)	O(CCO)	C(CHNN)(OC)(O)	C(COO)(NCH)2(H)	O(CCO)	125.3870	0.000	1	125.3870	0.000	1	125.3870	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5])(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5])(COO)2(H)	O(CCO)	124.5240	0.270	2	124.5240	0.073	2	124.9776	0.406	9	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)2(H)	O(CCO)	125.3215	0.025	2	125.3215	0.001	2	124.9776	0.406	9	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(CCH)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(CCH)(COO)(H)	O(CCO)	125.3600	0.000	1	125.3600	0.000	1	124.9776	0.406	9	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5]-3:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(COO)2(H)	O(CCO)	124.9367	0.890	4	124.9367	0.792	4	124.9776	0.406	9	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5]-3:N-3:C-3:H-1:	C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	O(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	O(CCO)	126.1670	0.000	1	126.1670	0.000	1	126.1670	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	O(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	O(CCO)	124.5002	0.910	6	124.5002	0.828	6	124.1446	1.204	28	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(COO)2(H)	O(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(COO)2(H)	O(CCO)	123.6480	1.755	2	123.6480	3.080	2	124.1446	1.204	28	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	O(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	O(CCO)	124.0765	1.366	12	124.0765	1.865	12	124.1446	1.204	28	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)2(H)	O(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)2(H)	O(CCO)	124.1940	0.772	4	124.1940	0.596	4	124.1446	1.204	28	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-3:	C(CC[5a]CH)(OSn)(O)	C(C[5a]C[5a]2)(COO)2(H)	O(CCO)	C(CC[5a]CH)(OSn)(O)	C(C[5a]C[5a]2)(COO)2(H)	O(CCO)	124.0143	0.729	4	124.0143	0.532	4	124.1446	1.204	28	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:N-3:H-1:	C-3:	C(CC[5a]HN)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	O(CCO)	C(CC[5a]HN)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	O(CCO)	123.8520	0.000	1	123.8520	0.000	1	123.8520	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:H-1:	C-3:	C(CC[5a]2H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])2(COO)(H)	O(CCO)	C(CC[5a]2H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])2(COO)(H)	O(CCO)	125.3600	0.000	1	125.3600	0.000	1	125.3600	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	O(CCO)	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	O(CCO)	125.4220	0.000	1	125.4220	0.000	1	125.4295	0.000	2	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	O(CCO)	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	O(CCO)	125.4370	0.000	1	125.4370	0.000	1	125.4295	0.000	2	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)2(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)2(H)	O(CCO)	124.1915	2.699	2	124.1915	7.285	2	124.7144	2.693	5	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(CNO)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(CNO)(COO)(H)	O(CCO)	124.0940	0.000	1	124.0940	0.000	1	124.7144	2.693	5	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(COO)2(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(COO)2(H)	O(CCO)	125.5475	1.081	2	125.5475	1.169	2	124.7144	2.693	5	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6]-3:C-3:N-3:H-1:	C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2)(COO)(NHS)(H)	O(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2)(COO)(NHS)(H)	O(CCO)	125.0990	0.000	1	125.0990	0.000	1	125.0990	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:O-1:	C-3:	C(CC[6]2O)(ONi)(O)	C(C[6]C[6]N[6])2(COO)(O)	O(CCO)	C(CC[6]2O)(ONi)(O)	C(C[6]C[6]N[6])2(COO)(O)	O(CCO)	115.3563	1.111	3	115.3563	1.235	3	115.3563	1.235	3	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(OC)(O)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(COO)(H)	O(CCO)	C(CC[6a]C[6]H)(OC)(O)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(COO)(H)	O(CCO)	126.2740	0.000	1	126.2740	0.000	1	126.2740	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:F-1:	C-3:	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(COO)2(F)	O(CCO)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(COO)2(F)	O(CCO)	123.4465	0.599	2	123.4465	0.359	2	123.4465	0.359	2	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	O(CCO)	125.2310	0.000	1	125.2310	0.000	1	124.3366	1.957	64	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)2(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)2(H)	O(CCO)	124.9735	0.422	2	124.9735	0.178	2	124.3366	1.957	64	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCN)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCN)(COO)(H)	O(CCO)	123.9795	1.175	2	123.9795	1.379	2	124.3366	1.957	64	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(H)	O(CCO)	124.7670	0.000	1	124.7670	0.000	1	124.3366	1.957	64	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNS)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNS)(COO)(H)	O(CCO)	126.1300	0.000	1	126.1300	0.000	1	124.3366	1.957	64	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	O(CCO)	124.1095	0.656	13	124.1095	0.430	13	124.3366	1.957	64	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	O(CCO)	124.5989	1.169	40	124.5989	1.367	40	124.3366	1.957	64	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)2(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)2(H)	O(CCO)	123.9245	0.207	2	123.9245	0.043	2	124.3366	1.957	64	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(ONi)(O)	C(C[6a]C[6a]2)(COO)2(H)	O(CCO)	C(CC[6a]CH)(ONi)(O)	C(C[6a]C[6a]2)(COO)2(H)	O(CCO)	119.1390	0.410	2	119.1390	0.168	2	124.3366	1.957	64	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCC)(H)	O(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCC)(H)	O(CCO)	125.8270	0.000	1	125.8270	0.000	1	124.1539	1.317	17	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CCO)	123.9360	1.079	7	123.9360	1.165	7	124.1539	1.317	17	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NHN)(H)	O(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NHN)(H)	O(CCO)	125.0457	0.776	3	125.0457	0.602	3	124.1539	1.317	17	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NHS)(H)	O(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NHS)(H)	O(CCO)	124.1340	1.796	2	124.1340	3.226	2	124.1539	1.317	17	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CCO)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CCO)	123.3395	1.092	2	123.3395	1.194	2	124.1539	1.317	17	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(COO)(NHS)(H)	O(CCO)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(COO)(NHS)(H)	O(CCO)	123.5765	0.977	2	123.5765	0.954	2	124.1539	1.317	17	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[5]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(H)	O(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(H)	O(CCO)	126.4140	0.000	1	126.4140	0.000	1	126.4140	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	O(CCO)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	O(CCO)	124.9022	0.556	4	124.9022	0.309	4	123.8947	10.719	21	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	125.7044	1.289	9	125.7044	1.660	9	123.8947	10.719	21	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(OC[5])(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	C(CC[6a]2H)(OC[5])(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	126.9190	0.000	1	126.9190	0.000	1	123.8947	10.719	21	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(OC[6a])(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	C(CC[6a]2H)(OC[6a])(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	127.4990	0.000	1	127.4990	0.000	1	123.8947	10.719	21	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(OH)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	C(CC[6a]2H)(OH)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	123.2480	0.000	1	123.2480	0.000	1	123.8947	10.719	21	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(OMn)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	C(CC[6a]2H)(OMn)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	118.5245	1.352	4	118.5245	1.828	4	123.8947	10.719	21	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(ORe)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	C(CC[6a]2H)(ORe)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)	119.0750	0.000	1	119.0750	0.000	1	123.8947	10.719	21	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	O(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	O(CCO)	122.6170	0.000	1	122.6170	0.000	1	121.9396	7.931	12	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	O(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	O(CCO)	124.7933	0.508	3	124.7933	0.258	3	121.9396	7.931	12	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	O(CCO)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	O(CCO)	123.5520	1.641	3	123.5520	2.693	3	121.9396	7.931	12	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(ONi)(O)	C(C[6a]C[6a]2)(NNiC)(COO)(H)	O(CCO)	C(CC[6a]HN)(ONi)(O)	C(C[6a]C[6a]2)(NNiC)(COO)(H)	O(CCO)	119.7535	0.609	4	119.7535	0.371	4	121.9396	7.931	12	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(OZn)(O)	C(C[6a]C[6a]2)(NZnC)(COO)(H)	O(CCO)	C(CC[6a]HN)(OZn)(O)	C(C[6a]C[6a]2)(NZnC)(COO)(H)	O(CCO)	116.6080	0.000	1	116.6080	0.000	1	121.9396	7.931	12	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N[6]-3:C-3:H-1:	C-3:	C(CC[6a]N[6]H)(OC)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(COO)(H)	O(CCO)	C(CC[6a]N[6]H)(OC)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(COO)(H)	O(CCO)	126.5565	0.715	2	126.5565	0.511	2	126.5565	0.511	2	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:O-3:C-3:H-1:	C-3:	C(CC[6a]HO)(ONi)(O)	C(C[6a]C[6a]2)(ONiH)(COO)(H)	O(CCO)	C(CC[6a]HO)(ONi)(O)	C(C[6a]C[6a]2)(ONiH)(COO)(H)	O(CCO)	116.7870	0.000	1	116.7870	0.000	1	116.7870	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N-3:C-3:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NC[6a]H)(COO)2(H)	O(CCO)	C(CCHN)(OC)(O)	C(NC[6a]H)(COO)2(H)	O(CCO)	124.0025	0.375	2	124.0025	0.141	2	124.0025	0.141	2	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N-3:C-3:N-3:H-1:	C-3:	C(CHNN)(OC)(O)	C(NC[6a]H)(COO)(NCH)(H)	O(CCO)	C(CHNN)(OC)(O)	C(NC[6a]H)(COO)(NCH)(H)	O(CCO)	124.2720	0.000	1	124.2720	0.000	1	124.2720	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-3:C-3:H-1:	C-3:	C(CN[5]CH)(OIr)(O)	C(N[5]C[5]2)(CCH)(COO)(H)	O(CCO)	C(CN[5]CH)(OIr)(O)	C(N[5]C[5]2)(CCH)(COO)(H)	O(CCO)	120.4460	0.000	1	120.4460	0.000	1	120.4460	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:N-3:C-3:H-1:	C-3:	C(CN[5]HN)(OC)(O)	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	O(CCO)	C(CN[5]HN)(OC)(O)	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	O(CCO)	123.6120	0.416	2	123.6120	0.173	2	123.6120	0.173	2	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(OFe)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	C(CN[5]2H)(OFe)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	115.6310	0.000	1	115.6310	0.000	1	117.4946	1.900	30	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(OIr)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	C(CN[5]2H)(OIr)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	117.6890	0.000	1	117.6890	0.000	1	117.4946	1.900	30	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(OMn)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	C(CN[5]2H)(OMn)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	116.0073	1.194	3	116.0073	1.425	3	117.4946	1.900	30	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(OMo)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	C(CN[5]2H)(OMo)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	118.8680	0.327	2	118.8680	0.107	2	117.4946	1.900	30	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(ONi)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	C(CN[5]2H)(ONi)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	116.5485	0.619	2	116.5485	0.383	2	117.4946	1.900	30	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(ORe)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	C(CN[5]2H)(ORe)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	119.6390	1.242	4	119.6390	1.542	4	117.4946	1.900	30	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(ORu)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	C(CN[5]2H)(ORu)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	117.3153	0.834	15	117.3153	0.696	15	117.4946	1.900	30	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(OTc)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	C(CN[5]2H)(OTc)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	118.3280	0.000	1	118.3280	0.000	1	117.4946	1.900	30	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(OZn)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	C(CN[5]2H)(OZn)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	116.0480	0.000	1	116.0480	0.000	1	117.4946	1.900	30	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-3:C-3:H-1:	C-3:	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)2(H)	O(CCO)	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)2(H)	O(CCO)	124.9400	0.515	2	124.9400	0.265	2	124.9400	0.265	2	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5a]-3:N[5a]-3:C-3:H-1:	C-3:	C(CN[5a]2H)(OC)(O)	C(N[5a]C[5a]N[5a])2(COO)(H)	O(CCO)	C(CN[5a]2H)(OC)(O)	C(N[5a]C[5a]N[5a])2(COO)(H)	O(CCO)	123.4780	0.000	1	123.4780	0.000	1	120.2157	11.950	6	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5a]-3:N[5a]-3:C-3:H-1:	C-3:	C(CN[5a]2H)(OCu)(O)	C(N[5a]C[5a]N[5a])2(COO)(H)	O(CCO)	C(CN[5a]2H)(OCu)(O)	C(N[5a]C[5a]N[5a])2(COO)(H)	O(CCO)	114.2100	0.000	1	114.2100	0.000	1	120.2157	11.950	6	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[5a]-3:N[5a]-3:C-3:H-1:	C-3:	C(CN[5a]2H)(OH)(O)	C(N[5a]C[5a]N[5a])2(COO)(H)	O(CCO)	C(CN[5a]2H)(OH)(O)	C(N[5a]C[5a]N[5a])2(COO)(H)	O(CCO)	120.9015	1.929	4	120.9015	3.719	4	120.2157	11.950	6	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:	C-4:O-2:O-1:	N[6]-3:C-3:C-3:H-1:	C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CHH)(COO)(H)	O(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CHH)(COO)(H)	O(CCO)	123.1910	0.000	1	123.1910	0.000	1	123.1910	0.000	1	123.1511	8.990	250	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:C-2:	C-3:	C(CC3)(OC)(O)	C(CCC)(COO)2(CC)	O(CCO)	C(CC3)(OC)(O)	C(CCC)(COO)2(CC)	O(CCO)	124.7020	0.007	2	124.7020	0.000	2	124.7020	0.000	2	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCH)2(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCH)2(COO)(OH)	O(CCO)	123.6470	0.000	1	123.6470	0.000	1	122.3290	1.338	3	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6]C)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6]C)(CCH)(COO)(OH)	O(CCO)	121.8580	0.000	1	121.8580	0.000	1	122.3290	1.338	3	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C-3:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]C)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]C)(CCH)(COO)(OH)	O(CCO)	121.4820	0.000	1	121.4820	0.000	1	122.3290	1.338	3	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[5]-3:C-3:C-3:O-2:	C-3:	C(CC[5]CO)(OC)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	O(CCO)	C(CC[5]CO)(OC)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	O(CCO)	122.9080	0.000	1	122.9080	0.000	1	122.9080	0.000	1	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:O-2:	C-3:	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	O(CCO)	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	O(CCO)	122.5685	0.776	2	122.5685	0.602	2	122.5685	0.602	2	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[5a]-3:C-3:N-3:O-2:	C-3:	C(CC[5a]NO)(OC)(O)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	O(CCO)	C(CC[5a]NO)(OC)(O)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	O(CCO)	123.0260	0.000	1	123.0260	0.000	1	123.0260	0.000	1	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:C-2:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	O(CCO)	122.4590	0.000	1	122.4590	0.000	1	122.4590	0.000	1	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	O(CCO)	123.1800	0.000	1	123.1800	0.000	1	121.5940	1.941	3	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	O(CCO)	120.5670	0.000	1	120.5670	0.000	1	121.5940	1.941	3	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	O(CCO)	121.0350	0.000	1	121.0350	0.000	1	121.5940	1.941	3	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:C-2:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	O(CCO)	122.6630	0.409	2	122.6630	0.167	2	122.7183	0.093	3	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:C-2:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	O(CCO)	122.8290	0.000	1	122.8290	0.000	1	122.7183	0.093	3	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[5]-3:C-3:O-2:	C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(OH)	O(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(OH)	O(CCO)	123.3870	0.000	1	123.3870	0.000	1	123.3870	0.000	1	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(OC)(O)	C(C[6a]C[6a]2)2(COO)(OC)	O(CCO)	C(CC[6a]2O)(OC)(O)	C(C[6a]C[6a]2)2(COO)(OC)	O(CCO)	124.4710	0.000	1	124.4710	0.000	1	123.0971	8.833	24	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(OC[6])(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)	C(CC[6a]2O)(OC[6])(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)	125.2289	1.088	13	125.2289	1.184	13	123.0971	8.833	24	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(OFe)(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)	C(CC[6a]2O)(OFe)(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)	117.5080	0.000	1	117.5080	0.000	1	123.0971	8.833	24	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(OH)(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)	C(CC[6a]2O)(OH)(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)	115.7990	0.000	1	115.7990	0.000	1	123.0971	8.833	24	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(ON[6])(O)	C(C[6a]C[6a]2)2(COO)(OO)	O(CCO)	C(CC[6a]2O)(ON[6])(O)	C(C[6a]C[6a]2)2(COO)(OO)	O(CCO)	122.3040	0.000	1	122.3040	0.000	1	123.0971	8.833	24	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(ORe)(O)	C(C[6a]C[6a]2)2(COO)(ORe)	O(CCO)	C(CC[6a]2O)(ORe)(O)	C(C[6a]C[6a]2)2(COO)(ORe)	O(CCO)	123.3940	0.000	1	123.3940	0.000	1	123.0971	8.833	24	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(OSb)(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)	C(CC[6a]2O)(OSb)(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)	120.6590	0.443	4	120.6590	0.197	4	123.0971	8.833	24	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(OSb)(O)	C(C[6a]C[6a]2)2(COO)(OSb)	O(CCO)	C(CC[6a]2O)(OSb)(O)	C(C[6a]C[6a]2)2(COO)(OSb)	O(CCO)	120.1210	0.822	2	120.1210	0.675	2	123.0971	8.833	24	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-3:C-2:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	O(CCO)	122.3840	0.000	1	122.3840	0.000	1	122.3840	0.000	1	122.9276	5.488	42	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	O(CCO)	123.4170	0.000	1	123.4170	0.000	1	123.4170	0.000	1	122.3092	19.576	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:N-3:	C-3:	C(CC[6a]2N)(OC)(O)	C(C[6a]C[6a]2)2(COO)(NCH)	O(CCO)	C(CC[6a]2N)(OC)(O)	C(C[6a]C[6a]2)2(COO)(NCH)	O(CCO)	126.6595	0.441	2	126.6595	0.194	2	126.6595	0.194	2	122.3092	19.576	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(OH)(O)	C(C[6a]C[6a]2)3(COO)	O(CCO)	C(CC[6a]3)(OH)(O)	C(C[6a]C[6a]2)3(COO)	O(CCO)	123.2430	0.000	1	123.2430	0.000	1	123.2430	0.000	1	122.3092	19.576	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:O-3:C-3:	C-3:	C(CC[6a]2O)(OFe)(O)	C(C[6a]C[6a]2)2(OFeH)(COO)	O(CCO)	C(CC[6a]2O)(OFe)(O)	C(C[6a]C[6a]2)2(OFeH)(COO)	O(CCO)	117.0760	0.000	1	117.0760	0.000	1	116.9380	0.038	2	122.3092	19.576	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:O-3:C-3:	C-3:	C(CC[6a]2O)(ONi)(O)	C(C[6a]C[6a]2)2(ONiH)(COO)	O(CCO)	C(CC[6a]2O)(ONi)(O)	C(C[6a]C[6a]2)2(ONiH)(COO)	O(CCO)	116.8000	0.000	1	116.8000	0.000	1	116.9380	0.038	2	122.3092	19.576	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:N-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(NC[6a])(O)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	O(CCN)	C(CC[6a]2C)(NC[6a])(O)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	O(CCN)	121.2630	0.000	1	121.2630	0.000	1	121.2630	0.000	1	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	O(CCO)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	O(CCO)	126.4350	0.000	1	126.4350	0.000	1	125.0898	1.305	5	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	O(CCO)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	O(CCO)	125.0297	1.011	3	125.0297	1.022	3	125.0898	1.305	5	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	O(CCO)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	O(CCO)	123.9250	0.000	1	123.9250	0.000	1	125.0898	1.305	5	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	O(CCO)	124.5710	0.000	1	124.5710	0.000	1	125.2339	0.234	8	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	O(CCO)	125.2593	0.432	6	125.2593	0.187	6	125.2339	0.234	8	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	O(CCO)	125.7440	0.000	1	125.7440	0.000	1	125.2339	0.234	8	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(OC)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	O(CCO)	C(CC[6a]2C)(OC)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	O(CCO)	124.7020	0.000	1	124.7020	0.000	1	123.7737	2.385	7	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(OC[6])(O)	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	O(CCO)	C(CC[6a]2C)(OC[6])(O)	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	O(CCO)	124.7610	0.000	1	124.7610	0.000	1	123.7737	2.385	7	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	O(CCO)	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	O(CCO)	123.2315	1.645	2	123.2315	2.707	2	123.7737	2.385	7	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	O(CCO)	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	O(CCO)	121.1270	0.000	1	121.1270	0.000	1	123.7737	2.385	7	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CH3)(COO)	O(CCO)	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CH3)(COO)	O(CCO)	124.6815	0.726	2	124.6815	0.527	2	123.7737	2.385	7	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-4:C-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	O(CCO)	122.4870	0.000	1	122.4870	0.000	1	123.3730	1.570	2	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-4:C-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	O(CCO)	124.2590	0.000	1	124.2590	0.000	1	123.3730	1.570	2	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-4:C-3:	C-3:	C(CN[5]2C)(OMn)(O)	C(N[5]C[5]N[5])2(CH3)(COO)	O(CCO)	C(CN[5]2C)(OMn)(O)	C(N[5]C[5]N[5])2(CH3)(COO)	O(CCO)	116.6900	0.000	1	116.6900	0.000	1	116.5665	0.031	2	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:	C-4:O-2:O-1:	N[5]-3:N[5]-3:C-4:C-3:	C-3:	C(CN[5]2C)(ORu)(O)	C(N[5]C[5]N[5])2(CH3)(COO)	O(CCO)	C(CN[5]2C)(ORu)(O)	C(N[5]C[5]N[5])2(CH3)(COO)	O(CCO)	116.4430	0.000	1	116.4430	0.000	1	116.5665	0.031	2	123.7951	6.625	25	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:2:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:S-2:C-3:	C-3:	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	O(CCO)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	O(CCO)	123.4665	1.050	2	123.4665	1.103	2	124.0910	1.721	3	124.0910	1.721	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:2:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:S-2:C-3:	C-3:	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	O(CCO)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	O(CCO)	125.3400	0.000	1	125.3400	0.000	1	124.0910	1.721	3	124.0910	1.721	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:N-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	122.5350	0.000	1	122.5350	0.000	1	122.1225	0.340	2	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:N-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	121.7100	0.000	1	121.7100	0.000	1	122.1225	0.340	2	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:N-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NC)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	O(CCN)	C(CN[5]CH)(NC)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	O(CCN)	122.4620	0.000	1	122.4620	0.000	1	122.4620	0.000	1	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5]H)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5]H)(CH3)(COO)(H)	O(CCO)	126.0300	0.000	2	126.0300	0.000	2	123.8181	1.907	13	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5a]C)(CHOO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5a]C)(CHOO)(COO)(H)	O(CCO)	122.9000	0.000	1	122.9000	0.000	1	123.8181	1.907	13	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6]O)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6]O)(CH3)(COO)(H)	O(CCO)	123.6070	0.000	1	123.6070	0.000	1	123.8181	1.907	13	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]C)(CHNO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]C)(CHNO)(COO)(H)	O(CCO)	126.1750	0.000	1	126.1750	0.000	1	123.8181	1.907	13	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]O)(CCCH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]O)(CCCH)(COO)(H)	O(CCO)	123.1116	0.616	8	123.1116	0.380	8	123.8181	1.907	13	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5]-3:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(CCCH)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(CCCH)(COO)(H)	O(CCO)	125.8350	0.000	1	125.8350	0.000	1	124.9060	1.726	2	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5]-3:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5])(CCHN)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5])(CCHN)(COO)(H)	O(CCO)	123.9770	0.000	1	123.9770	0.000	1	124.9060	1.726	2	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:F-1:	C-3:	C(CC[5a]CF)(OC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	O(CCO)	C(CC[5a]CF)(OC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	O(CCO)	123.0735	1.169	2	123.0735	1.366	2	123.0735	1.366	2	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	O(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	O(CCO)	124.7870	0.000	1	124.7870	0.000	1	123.9775	3.320	12	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	O(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	O(CCO)	126.8530	0.000	1	126.8530	0.000	1	123.9775	3.320	12	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	O(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	O(CCO)	123.6430	0.000	1	123.6430	0.000	1	123.9775	3.320	12	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	O(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	O(CCO)	125.1080	2.355	2	125.1080	5.544	2	123.9775	3.320	12	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	O(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	O(CCO)	123.8197	0.215	3	123.8197	0.046	3	123.9775	3.320	12	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	O(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	O(CCO)	123.5285	0.849	2	123.5285	0.721	2	123.9775	3.320	12	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(OC[5])(O)	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	O(CCO)	C(CC[5a]CH)(OC[5])(O)	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	O(CCO)	123.9910	0.000	1	123.9910	0.000	1	123.9775	3.320	12	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(OH)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	O(CCO)	C(CC[5a]CH)(OH)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	O(CCO)	119.7240	0.000	1	119.7240	0.000	1	123.9775	3.320	12	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C[5]-4:C-3:H-1:	C-3:	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	O(CCO)	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	O(CCO)	126.4755	0.269	2	126.4755	0.073	2	126.0833	0.498	3	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[5a]-3:C[5]-4:C-3:H-1:	C-3:	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	O(CCO)	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	O(CCO)	125.2990	0.000	1	125.2990	0.000	1	126.0833	0.498	3	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6]-3:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(CF3)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(CF3)(COO)(H)	O(CCO)	124.7850	0.000	1	124.7850	0.000	1	124.4355	0.244	2	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6]-3:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]N[5,6]C[6])(CC[6a]HH)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]N[5,6]C[6])(CC[6a]HH)(COO)(H)	O(CCO)	124.0860	0.000	1	124.0860	0.000	1	124.4355	0.244	2	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6]-3:N-4:C-3:H-1:	C-3:	C(CC[6]HN)(OH)(O)	C(C[6]C[6]2)(NCHH)(COO)(H)	O(CCO)	C(CC[6]HN)(OH)(O)	C(C[6]C[6]2)(NCHH)(COO)(H)	O(CCO)	122.2495	0.234	2	122.2495	0.055	2	122.2495	0.055	2	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6]-3:P-4:C-3:H-1:	C-3:	C(CC[6]HP)(ORe)(O)	C(C[6]C[6]N[6])(PReCC)(COO)(H)	O(CCO)	C(CC[6]HP)(ORe)(O)	C(C[6]C[6]N[6])(PReCC)(COO)(H)	O(CCO)	119.5600	0.000	1	119.5600	0.000	1	119.5600	0.000	1	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:B-4:C-3:H-1:	C-3:	C(CC[6a]BH)(OC[6a])(O)	C(C[6a]C[6a]2)(BHHP)(COO)(H)	O(CCO)	C(CC[6a]BH)(OC[6a])(O)	C(C[6a]C[6a]2)(BHHP)(COO)(H)	O(CCO)	129.5860	0.000	1	129.5860	0.000	1	129.5860	0.000	1	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:F-1:	C-3:	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(F)	O(CCO)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(F)	O(CCO)	122.2935	1.415	2	122.2935	2.002	2	123.1950	3.439	3	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:F-1:	C-3:	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(F)	O(CCO)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(F)	O(CCO)	124.9980	0.000	1	124.9980	0.000	1	123.1950	3.439	3	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	O(CCO)	125.6580	0.061	2	125.6580	0.004	2	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CCO)	126.1220	0.559	7	126.1220	0.313	7	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	O(CCO)	125.1060	0.752	3	125.1060	0.566	3	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCO)	125.4117	1.241	10	125.4117	1.541	10	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	O(CCO)	125.3780	0.471	4	125.3780	0.222	4	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	O(CCO)	123.9225	1.095	2	123.9225	1.200	2	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	O(CCO)	125.1642	0.570	4	125.1642	0.324	4	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	O(CCO)	127.2970	0.000	1	127.2970	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CCO)	125.3840	1.610	4	125.3840	2.592	4	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	O(CCO)	124.1525	0.504	2	124.1525	0.254	2	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	O(CCO)	125.6580	0.000	1	125.6580	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(H)	O(CCO)	125.5120	0.000	1	125.5120	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	125.7952	0.920	14	125.7952	0.847	14	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	O(CCO)	124.2647	0.966	3	124.2647	0.934	3	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	O(CCO)	124.3613	0.180	3	124.3613	0.032	3	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CPdCH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CPdCH)(COO)(H)	O(CCO)	125.8270	0.000	1	125.8270	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	O(CCO)	125.5400	0.000	1	125.5400	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC[5,6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC[5,6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	124.8860	0.000	1	124.8860	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CCO)	128.2990	0.000	1	128.2990	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	O(CCO)	125.1870	0.000	1	125.1870	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	125.2945	0.538	2	125.2945	0.290	2	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	O(CCO)	125.4567	0.703	3	125.4567	0.494	3	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OC[6a])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC[6a])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	126.2190	0.000	1	126.2190	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OCo)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(OCo)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	119.8755	0.612	2	119.8755	0.374	2	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OCu)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(OCu)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	119.6128	2.555	6	119.6128	6.528	6	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	O(CCO)	123.8330	0.000	1	123.8330	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CCO)	124.1030	0.000	1	124.1030	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCO)	123.2046	1.572	24	123.2046	2.471	24	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	O(CCO)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	O(CCO)	124.2430	0.000	1	124.2430	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	O(CCO)	122.7610	0.000	1	122.7610	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	O(CCO)	122.1396	2.865	5	122.1396	8.208	5	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CCO)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CCO)	121.4805	1.783	2	121.4805	3.178	2	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	O(CCO)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	O(CCO)	124.4360	0.000	1	124.4360	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	O(CCO)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	O(CCO)	124.4570	0.000	1	124.4570	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	123.6468	1.208	61	123.6468	1.460	61	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(ONi)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(ONi)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	119.0160	1.034	4	119.0160	1.069	4	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(ORe)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCO)	C(CC[6a]CH)(ORe)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCO)	121.9590	0.000	1	121.9590	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(ORe)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(ORe)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	121.1160	0.000	1	121.1160	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OSn)(O)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	O(CCO)	C(CC[6a]CH)(OSn)(O)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	O(CCO)	123.9140	0.000	1	123.9140	0.000	1	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(OZn)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CC[6a]CH)(OZn)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	118.8028	1.012	4	118.8028	1.024	4	123.8328	4.599	189	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	O(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	O(CCO)	124.9730	1.380	4	124.9730	1.905	4	125.3058	1.982	5	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]N[5]2H)(COO)(H)	O(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]N[5]2H)(COO)(H)	O(CCO)	126.6370	0.000	1	126.6370	0.000	1	125.3058	1.982	5	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(OC)(O)	C(C[6a]C[6a]2)(C[6]N[6]2H)(COO)(H)	O(CCO)	C(CC[6a]C[6]H)(OC)(O)	C(C[6a]C[6a]2)(C[6]N[6]2H)(COO)(H)	O(CCO)	123.4410	0.000	1	123.4410	0.000	1	123.4410	0.000	1	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CCO)	124.3735	0.541	2	124.3735	0.293	2	123.4842	0.816	16	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NPdHH)(COO)(H)	O(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NPdHH)(COO)(H)	O(CCO)	124.2280	0.222	2	124.2280	0.049	2	123.4842	0.816	16	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NCHH)(COO)(H)	O(CCO)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NCHH)(COO)(H)	O(CCO)	122.5020	0.000	1	122.5020	0.000	1	123.4842	0.816	16	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CCO)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CCO)	123.2765	0.882	11	123.2765	0.777	11	123.4842	0.816	16	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	C[6a]-3:P-4:C-3:H-1:	C-3:	C(CC[6a]HP)(OC)(O)	C(C[6a]C[6a]2)(PO3)(COO)(H)	O(CCO)	C(CC[6a]HP)(OC)(O)	C(C[6a]C[6a]2)(PO3)(COO)(H)	O(CCO)	126.1620	0.000	1	126.1620	0.000	1	126.1620	0.000	1	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NC[6]H)(CHHN)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NC[6]H)(CHHN)(COO)(H)	O(CCO)	124.8720	0.000	1	124.8720	0.000	1	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NC[6a]C)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NC[6a]C)(CH3)(COO)(H)	O(CCO)	125.4915	0.534	2	125.4915	0.285	2	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NC[6a]H)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NC[6a]H)(CCCH)(COO)(H)	O(CCO)	124.7470	0.000	1	124.7470	0.000	1	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHH)(COO)(H)	O(CCO)	124.2675	0.784	2	124.2675	0.615	2	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHO)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHO)(COO)(H)	O(CCO)	124.3535	1.433	2	124.3535	2.054	2	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NCrH)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NCrH)(CH3)(COO)(H)	O(CCO)	125.0720	0.034	2	125.0720	0.001	2	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NPdS)(CC3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NPdS)(CC3)(COO)(H)	O(CCO)	126.3500	0.000	2	126.3500	0.000	2	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NC[5]H)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NC[5]H)(CCCH)(COO)(H)	O(CCO)	125.3555	0.462	2	125.3555	0.213	2	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NC[5]H)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NC[5]H)(CH3)(COO)(H)	O(CCO)	124.1780	0.000	1	124.1780	0.000	1	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NC[6a]H)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NC[6a]H)(CCCH)(COO)(H)	O(CCO)	124.8330	0.559	2	124.8330	0.312	2	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHH)(COO)(H)	O(CCO)	122.6297	0.246	3	122.6297	0.061	3	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHO)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHO)(COO)(H)	O(CCO)	122.0240	0.000	1	122.0240	0.000	1	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NC[6a]H)(CHHO)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NC[6a]H)(CHHO)(COO)(H)	O(CCO)	119.9150	0.000	1	119.9150	0.000	1	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(NNiC)(CC3)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(NNiC)(CC3)(COO)(H)	O(CCO)	121.7910	0.000	1	121.7910	0.000	1	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(NNiC)(CH3)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(NNiC)(CH3)(COO)(H)	O(CCO)	121.1373	2.170	3	121.1373	4.710	3	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(ORu)(O)	C(NRuH)(CH3)(COO)(H)	O(CCO)	C(CCHN)(ORu)(O)	C(NRuH)(CH3)(COO)(H)	O(CCO)	119.3445	0.643	2	119.3445	0.413	2	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(OSn)(O)	C(NSnC)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OSn)(O)	C(NSnC)(CH3)(COO)(H)	O(CCO)	119.4770	0.000	1	119.4770	0.000	1	123.3945	5.246	29	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:F-1:	C-3:	C(CN[5]CF)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(F)	O(CCO)	C(CN[5]CF)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(F)	O(CCO)	123.8930	0.000	1	123.8930	0.000	1	123.8930	0.000	1	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CCHH)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CCHH)(COO)(H)	O(CCO)	125.3490	0.000	1	125.3490	0.000	1	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	O(CCO)	123.5630	0.000	1	123.5630	0.000	1	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CH3)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CH3)(COO)(H)	O(CCO)	124.6765	0.148	2	124.6765	0.022	2	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	O(CCO)	124.2320	0.350	3	124.2320	0.123	3	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)	125.2165	0.726	4	125.2165	0.527	4	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHS)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHS)(COO)(H)	O(CCO)	124.9720	0.000	1	124.9720	0.000	1	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	O(CCO)	124.4774	0.482	5	124.4774	0.232	5	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CCO)	124.2220	1.013	6	124.2220	1.026	6	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CH3)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CH3)(COO)(H)	O(CCO)	126.0020	0.000	1	126.0020	0.000	1	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CHHS)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CHHS)(COO)(H)	O(CCO)	122.9760	0.000	1	122.9760	0.000	1	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]S[5])(CCCH)(COO)(H)	O(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]S[5])(CCCH)(COO)(H)	O(CCO)	126.6310	0.243	2	126.6310	0.059	2	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	O(CCO)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	O(CCO)	124.7023	1.247	4	124.7023	1.555	4	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)	122.6430	2.417	4	122.6430	5.842	4	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHO)(COO)(H)	O(CCO)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHO)(COO)(H)	O(CCO)	124.0455	1.992	2	124.0455	3.968	2	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CC[5a]HH)(COO)(H)	O(CCO)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CC[5a]HH)(COO)(H)	O(CCO)	122.6880	0.000	1	122.6880	0.000	1	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CCO)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CCO)	124.5467	0.906	7	124.5467	0.822	7	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CH3)(COO)(H)	O(CCO)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CH3)(COO)(H)	O(CCO)	123.0460	1.282	4	123.0460	1.644	4	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(OIr)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)	C(CN[5]CH)(OIr)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)	116.2190	0.000	1	116.2190	0.000	1	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(ORh)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	O(CCO)	C(CN[5]CH)(ORh)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	O(CCO)	117.3550	0.000	1	117.3550	0.000	1	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(ORh)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)	C(CN[5]CH)(ORh)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)	116.1880	0.000	1	116.1880	0.000	1	123.8594	5.015	52	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(OC)(O)	C(N[5a]B[5a]C[5a])(CCCH)(COO)(H)	O(CCO)	C(CN[5a]CH)(OC)(O)	C(N[5a]B[5a]C[5a])(CCCH)(COO)(H)	O(CCO)	125.1065	1.344	2	125.1065	1.807	2	124.1447	1.914	7	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(OC)(O)	C(N[5a]B[5a]C[5a])(CH3)(COO)(H)	O(CCO)	C(CN[5a]CH)(OC)(O)	C(N[5a]B[5a]C[5a])(CH3)(COO)(H)	O(CCO)	124.3880	0.000	1	124.3880	0.000	1	124.1447	1.914	7	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a]2)(CCHH)(COO)(H)	O(CCO)	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a]2)(CCHH)(COO)(H)	O(CCO)	122.8255	1.628	2	122.8255	2.652	2	124.1447	1.914	7	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a]N[5a])(CCHH)(COO)(H)	O(CCO)	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a]N[5a])(CCHH)(COO)(H)	O(CCO)	125.2530	0.000	1	125.2530	0.000	1	124.1447	1.914	7	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(OH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	O(CCO)	C(CN[5a]CH)(OH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	O(CCO)	123.5080	0.000	1	123.5080	0.000	1	124.1447	1.914	7	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	O(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	O(CCO)	124.5439	1.383	7	124.5439	1.913	7	123.3169	4.729	25	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	O(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	O(CCO)	123.2823	0.616	3	123.2823	0.380	3	123.3169	4.729	25	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	O(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	O(CCO)	127.2060	0.000	1	127.2060	0.000	1	123.3169	4.729	25	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	O(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	O(CCO)	125.1045	1.288	2	125.1045	1.658	2	123.3169	4.729	25	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(OH)(O)	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	O(CCO)	C(CN[6]CH)(OH)(O)	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	O(CCO)	118.0520	0.000	1	118.0520	0.000	1	123.3169	4.729	25	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	O(CCO)	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	O(CCO)	118.4570	0.000	1	118.4570	0.000	1	123.3169	4.729	25	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	O(CCO)	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	O(CCO)	123.1050	0.887	8	123.1050	0.787	8	123.3169	4.729	25	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CH3)(COO)(H)	O(CCO)	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CH3)(COO)(H)	O(CCO)	121.2525	1.344	2	121.2525	1.807	2	123.3169	4.729	25	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-4:C-3:H-1:	C-3:	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CC[5a]HH)(COO)(H)	O(CCO)	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CC[5a]HH)(COO)(H)	O(CCO)	124.3665	1.170	2	124.3665	1.370	2	124.1063	0.642	6	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-4:C-3:H-1:	C-3:	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CCO)	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CCO)	124.4105	0.281	2	124.4105	0.079	2	124.1063	0.642	6	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-4:C-3:H-1:	C-3:	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	124.1770	0.000	1	124.1770	0.000	1	124.1063	0.642	6	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	N[6a]-3:C-4:C-3:H-1:	C-3:	C(CN[6a]CH)(OH)(O)	C(N[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	C(CN[6a]CH)(OH)(O)	C(N[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)	122.9070	0.000	1	122.9070	0.000	1	124.1063	0.642	6	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	O-3:C-4:C-3:H-1:	C-3:	C(CCHO)(OCo)(O)	C(OCoH)(CH3)(COO)(H)	O(CCO)	C(CCHO)(OCo)(O)	C(OCoH)(CH3)(COO)(H)	O(CCO)	116.8495	0.351	2	116.8495	0.124	2	117.5120	0.252	10	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	O-3:C-4:C-3:H-1:	C-3:	C(CCHO)(OCu)(O)	C(OCuH)(CH3)(COO)(H)	O(CCO)	C(CCHO)(OCu)(O)	C(OCuH)(CH3)(COO)(H)	O(CCO)	116.7950	0.000	1	116.7950	0.000	1	117.5120	0.252	10	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	O-3:C-4:C-3:H-1:	C-3:	C(CCHO)(OMg)(O)	C(OMgH)(CH3)(COO)(H)	O(CCO)	C(CCHO)(OMg)(O)	C(OMgH)(CH3)(COO)(H)	O(CCO)	117.8400	0.062	2	117.8400	0.004	2	117.5120	0.252	10	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	O-3:C-4:C-3:H-1:	C-3:	C(CCHO)(OMn)(O)	C(OMnH)(CH3)(COO)(H)	O(CCO)	C(CCHO)(OMn)(O)	C(OMnH)(CH3)(COO)(H)	O(CCO)	117.8740	0.000	1	117.8740	0.000	1	117.5120	0.252	10	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	O-3:C-4:C-3:H-1:	C-3:	C(CCHO)(ONi)(O)	C(ONiH)(CH3)(COO)(H)	O(CCO)	C(CCHO)(ONi)(O)	C(ONiH)(CH3)(COO)(H)	O(CCO)	117.7130	0.223	3	117.7130	0.050	3	117.5120	0.252	10	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	O-3:C-4:C-3:H-1:	C-3:	C(CCHO)(OZn)(O)	C(OZnH)(CH3)(COO)(H)	O(CCO)	C(CCHO)(OZn)(O)	C(OZnH)(CH3)(COO)(H)	O(CCO)	117.9330	0.000	1	117.9330	0.000	1	117.5120	0.252	10	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	O[4]-3:C-4:C-3:H-1:	C-3:	C(CO[4]CH)(OC)(O)	C(O[4]Ga[4]2)(CH3)(COO)(H)	O(CCO)	C(CO[4]CH)(OC)(O)	C(O[4]Ga[4]2)(CH3)(COO)(H)	O(CCO)	123.2295	0.091	2	123.2295	0.008	2	123.3360	0.216	4	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:O-2:O-1:	O[4]-3:C-4:C-3:H-1:	C-3:	C(CO[4]CH)(OC)(O)	C(O[4]In[4]2)(CH3)(COO)(H)	O(CCO)	C(CO[4]CH)(OC)(O)	C(O[4]In[4]2)(CH3)(COO)(H)	O(CCO)	123.4425	0.771	2	123.4425	0.595	2	123.3360	0.216	4	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:S-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(SC[6a])(O)	C(N[5]C[5]2)(CCCH)(COS)(H)	O(CCS)	C(CN[5]CH)(SC[6a])(O)	C(N[5]C[5]2)(CCCH)(COS)(H)	O(CCS)	125.0890	0.000	1	125.0890	0.000	1	123.9615	2.543	2	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:	C-4:S-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(SC[6a])(O)	C(N[5]C[5]2)(CCHH)(COS)(H)	O(CCS)	C(CN[5]CH)(SC[6a])(O)	C(N[5]C[5]2)(CCHH)(COS)(H)	O(CCS)	122.8340	0.000	1	122.8340	0.000	1	123.9615	2.543	2	123.6292	5.098	392	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C-3:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6]O)(CH3)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6]O)(CH3)(COO)(OH)	O(CCO)	123.1905	2.336	2	123.1905	5.455	2	123.1905	5.455	2	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:O-2:	C-3:	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	O(CCO)	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	O(CCO)	122.0670	0.000	1	122.0670	0.000	1	120.5167	2.687	3	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:O-2:	C-3:	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	O(CCO)	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	O(CCO)	119.7415	1.330	2	119.7415	1.769	2	120.5167	2.687	3	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[5a]-3:C[5]-4:C-3:O-2:	C-3:	C(CC[5a]C[5]O)(OC)(O)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	O(CCO)	C(CC[5a]C[5]O)(OC)(O)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	O(CCO)	122.0120	0.000	1	122.0120	0.000	1	122.0120	0.000	1	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-2:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	O(CCO)	122.9950	0.000	1	122.9950	0.000	1	122.9950	0.000	1	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-2:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	O(CCO)	122.8825	0.617	2	122.8825	0.381	2	123.2620	0.623	3	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-2:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	O(CCO)	124.0210	0.000	1	124.0210	0.000	1	123.2620	0.623	3	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCO)	125.0370	0.000	1	125.0370	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	O(CCO)	123.9570	0.000	1	123.9570	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	O(CCO)	123.5860	0.000	1	123.5860	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	O(CCO)	124.6052	0.215	4	124.6052	0.046	4	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OC)	O(CCO)	124.1360	0.000	1	124.1360	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	O(CCO)	122.6613	1.017	3	122.6613	1.034	3	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	O(CCO)	124.6600	0.000	1	124.6600	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	O(CCO)	123.4947	0.506	4	123.4947	0.256	4	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	O(CCO)	122.5870	0.000	1	122.5870	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	O(CCO)	123.8650	0.867	3	123.8650	0.751	3	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	O(CCO)	122.3630	1.386	2	122.3630	1.921	2	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	O(CCO)	123.9530	0.000	1	123.9530	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	O(CCO)	123.8590	0.771	2	123.8590	0.594	2	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	O(CCO)	124.1830	0.000	1	124.1830	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	O(CCO)	126.6980	0.000	1	126.6980	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	123.2615	1.801	6	123.2615	3.242	6	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OH)	O(CCO)	120.4970	0.000	1	120.4970	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	O(CCO)	124.4530	0.503	2	124.4530	0.253	2	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	O(CCO)	122.9973	0.218	3	122.9973	0.047	3	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	O(CCO)	126.1390	0.799	2	126.1390	0.638	2	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC[5,6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC[5,6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	125.0090	0.000	1	125.0090	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC[5])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC[5])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	123.7520	0.061	2	123.7520	0.004	2	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCO)	124.5070	0.000	1	124.5070	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	O(CCO)	122.5727	1.015	4	122.5727	1.031	4	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	124.2004	1.036	5	124.2004	1.074	5	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCO)	123.6770	0.000	1	123.6770	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	O(CCO)	123.3200	0.000	1	123.3200	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)	122.1740	0.105	2	122.1740	0.011	2	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	O(CCO)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	O(CCO)	118.1615	0.759	2	118.1615	0.576	2	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	O(CCO)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	O(CCO)	123.7080	0.000	1	123.7080	0.000	1	123.4943	2.571	61	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:S-2:	C-3:	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	O(CCO)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	O(CCO)	125.7900	0.000	1	125.7900	0.000	1	125.7900	0.000	1	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:C-2:	C-3:	C(CC[6a]C[5]C)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	O(CCO)	C(CC[6a]C[5]C)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	O(CCO)	122.4970	0.000	1	122.4970	0.000	1	122.4970	0.000	1	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:N-2:	C-3:	C(CC[6a]C[5]N)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	O(CCO)	C(CC[6a]C[5]N)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	O(CCO)	121.1990	0.000	1	121.1990	0.000	1	121.1990	0.000	1	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:O-2:	C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	O(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	O(CCO)	124.6670	0.000	1	124.6670	0.000	1	122.3877	2.315	4	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:O-2:	C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2N)(COO)(OC)	O(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2N)(COO)(OC)	O(CCO)	121.5200	0.000	1	121.5200	0.000	1	122.3877	2.315	4	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:O-2:	C-3:	C(CC[6a]C[5]O)(OH)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	O(CCO)	C(CC[6a]C[5]O)(OH)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	O(CCO)	121.6820	0.030	2	121.6820	0.001	2	122.3877	2.315	4	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	C[6a]-3:C[6]-4:C-3:C-2:	C-3:	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	O(CCO)	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	O(CCO)	121.9194	0.398	5	121.9194	0.158	5	121.9194	0.158	5	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:C-2:	C-3:	C(CCCN)(OC)(O)	C(NC[6a]H)(CF3)(COO)(CC)	O(CCO)	C(CCCN)(OC)(O)	C(NC[6a]H)(CF3)(COO)(CC)	O(CCO)	123.1800	0.000	1	123.1800	0.000	1	123.1800	0.000	1	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:O-2:	C-3:	C(CN[5a]CO)(OC)(O)	C(N[5a]C[5a,6a]2)(CH3)(COO)(OC)	O(CCO)	C(CN[5a]CO)(OC)(O)	C(N[5a]C[5a,6a]2)(CH3)(COO)(OC)	O(CCO)	122.9045	0.924	2	122.9045	0.854	2	122.9045	0.854	2	123.1802	2.651	86	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C-3:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]O)(CIrCH)(CCC)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]O)(CIrCH)(CCC)(COO)	O(CCO)	123.2920	0.000	1	123.2920	0.000	1	123.2920	0.000	1	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:C-3:	C-3:	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	O(CCO)	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	O(CCO)	122.9320	0.000	1	122.9320	0.000	1	122.9320	0.000	1	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6]-3:C-4:C-3:C-3:	C-3:	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2)(CC[6a]HH)(COO)2	O(CCO)	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2)(CC[6a]HH)(COO)2	O(CCO)	125.1972	0.369	4	125.1972	0.136	4	125.1972	0.136	4	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	O(CCO)	125.1028	1.588	4	125.1028	2.523	4	125.1021	2.201	16	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	O(CCO)	125.1740	0.000	1	125.1740	0.000	1	125.1021	2.201	16	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	O(CCO)	123.3455	0.875	2	123.3455	0.765	2	125.1021	2.201	16	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	O(CCO)	126.2240	0.912	2	126.2240	0.832	2	125.1021	2.201	16	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	O(CCO)	126.3565	0.851	4	126.3565	0.724	4	125.1021	2.201	16	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	O(CCO)	123.8280	0.955	3	123.8280	0.912	3	125.1021	2.201	16	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	O(CCO)	124.4210	0.000	1	124.4210	0.000	1	123.9960	1.135	7	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	O(CCO)	124.1900	0.000	1	124.1900	0.000	1	123.9960	1.135	7	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	O(CCO)	123.1070	0.000	1	123.1070	0.000	1	123.9960	1.135	7	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	O(CCO)	123.4500	0.641	2	123.4500	0.410	2	123.9960	1.135	7	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	O(CCO)	126.0680	0.000	1	126.0680	0.000	1	123.9960	1.135	7	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-3:	C(CC[6a]CN)(OC[6])(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	O(CCO)	C(CC[6a]CN)(OC[6])(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	O(CCO)	123.2860	0.000	1	123.2860	0.000	1	123.9960	1.135	7	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:N-3:C-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	O(CCO)	123.6750	0.000	1	123.6750	0.000	1	126.0480	4.228	3	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:N-3:C-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	O(CCO)	127.1690	0.000	1	127.1690	0.000	1	126.0480	4.228	3	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:N-3:C-3:	C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	O(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	O(CCO)	127.3000	0.000	1	127.3000	0.000	1	126.0480	4.228	3	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	C[6a]-3:C[6]-4:C-3:C-3:	C-3:	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	O(CCO)	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	O(CCO)	125.4190	0.000	1	125.4190	0.000	1	125.4190	0.000	1	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	3:	C-4:O-2:O-1:	N-3:C-4:C-3:C-3:	C-3:	C(CCCN)(OC)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	O(CCO)	C(CCCN)(OC)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	O(CCO)	126.7130	0.404	2	126.7130	0.164	2	126.7130	0.164	2	124.9602	2.139	35	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:N-2:O-1:	C[5]-3:C-4:C-4:C-3:	C-3:	C(CC[5]CC)(NC[6a])(O)	C(C[5]N[5]2)(CH3)2(CNO)	O(CCN)	C(CC[5]CC)(NC[6a])(O)	C(C[5]N[5]2)(CH3)2(CNO)	O(CCN)	113.8220	0.000	1	113.8220	0.000	1	113.8220	0.000	1	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C-3:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[5]O)(CCHH)2(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[5]O)(CCHH)2(COO)	O(CCO)	124.4720	1.163	4	124.4720	1.352	4	124.7351	0.723	10	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C-3:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]C)(CCHH)(CHHO)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]C)(CCHH)(CHHO)(COO)	O(CCO)	124.1860	0.000	1	124.1860	0.000	1	124.7351	0.723	10	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C-3:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]O)(CH3)2(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]O)(CH3)2(COO)	O(CCO)	125.0554	0.582	5	125.0554	0.339	5	124.7351	0.723	10	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-4:C-3:	C-3:	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CH3)2(COO)	O(CCO)	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CH3)2(COO)	O(CCO)	124.7970	0.000	1	124.7970	0.000	1	124.7970	0.000	1	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6]-3:C-4:C-4:C-3:	C-3:	C(CC[6]CC)(OH)(O)	C(C[6]C[6]2)(CH3)2(COO)	O(CCO)	C(CC[6]CC)(OH)(O)	C(C[6]C[6]2)(CH3)2(COO)	O(CCO)	122.3710	0.000	1	122.3710	0.000	1	122.3710	0.000	1	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CH3)2(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CH3)2(COO)	O(CCO)	122.8750	0.000	1	122.8750	0.000	1	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	O(CCO)	126.4770	0.000	1	126.4770	0.000	1	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	O(CCO)	124.1990	0.000	1	124.1990	0.000	1	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	O(CCO)	123.8890	0.973	3	123.8890	0.947	3	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	O(CCO)	125.7660	0.349	2	125.7660	0.122	2	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	O(CCO)	127.0960	0.000	1	127.0960	0.000	1	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	O(CCO)	126.7450	0.030	2	126.7450	0.001	2	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	O(CCO)	125.1420	1.201	2	125.1420	1.442	2	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	O(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	O(CCO)	124.0165	0.240	2	124.0165	0.057	2	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	O(CCO)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	O(CCO)	123.4810	0.000	1	123.4810	0.000	1	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	O(CCO)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	O(CCO)	123.9420	0.000	1	123.9420	0.000	1	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	O(CCO)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	O(CCO)	123.3160	0.000	1	123.3160	0.000	1	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	O(CCO)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	O(CCO)	121.8893	1.204	3	121.8893	1.450	3	124.3838	2.920	21	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	N-3:C-4:C-4:C-3:	C-3:	C(CCCN)(OCu)(O)	C(NCuC)(CH3)2(COO)	O(CCO)	C(CCCN)(OCu)(O)	C(NCuC)(CH3)2(COO)	O(CCO)	118.5650	0.000	1	118.5650	0.000	1	118.5650	0.000	1	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	N[5]-3:C-4:C-4:C-3:	C-3:	C(CN[5]CC)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(CH3)(COO)	O(CCO)	C(CN[5]CC)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(CH3)(COO)	O(CCO)	123.2590	0.000	1	123.2590	0.000	1	123.2590	0.000	1	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-4:C-3:	C-3:	C(CN[5a]CC)(OC)(O)	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	O(CCO)	C(CN[5a]CC)(OC)(O)	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	O(CCO)	123.5610	0.516	5	123.5610	0.266	5	123.5610	0.266	5	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	O-3:C-4:C-4:C-3:	C-3:	C(CCCO)(OFe)(O)	C(OFeC)(CH3)2(COO)	O(CCO)	C(CCCO)(OFe)(O)	C(OFeC)(CH3)2(COO)	O(CCO)	117.7910	0.000	1	117.7910	0.000	1	117.6830	0.023	2	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:	C-4:O-2:O-1:	O-3:C-4:C-4:C-3:	C-3:	C(CCCO)(ONi)(O)	C(ONiH)(CH3)2(COO)	O(CCO)	C(CCCO)(ONi)(O)	C(ONiH)(CH3)2(COO)	O(CCO)	117.5750	0.000	1	117.5750	0.000	1	117.6830	0.023	2	123.6139	6.805	43	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:2:3:1:	3:	C-4:O-2:O-1:	C-4:N-2:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(NP[5])(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(NP[5])(COO)(H)	O(CCO)	125.1390	0.000	1	125.1390	0.000	1	125.1390	0.000	1	125.0030	0.022	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:2:3:1:	3:	C-4:O-2:O-1:	C-4:O-2:C-3:H-1:	C-3:	C(CCHO)(OC)(O)	C(CC[6a]HO)(OC[6a])(COO)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HO)(OC[6a])(COO)(H)	O(CCO)	124.9350	0.127	2	124.9350	0.016	2	124.9350	0.016	2	125.0030	0.022	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:C-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CC)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)(CC)(O)	C(CCHH)(CCO)(H)2	O(CCC)	122.5020	0.000	1	122.5020	0.000	1	122.5020	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(NC[6])(O)	C(CCHH)(CNO)(Cl)(H)	O(CCN)	C(CClCH)(NC[6])(O)	C(CCHH)(CNO)(Cl)(H)	O(CCN)	121.4350	0.000	1	121.4350	0.000	1	121.4350	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NC)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NC)(O)	C(CCHH)(CNO)(H)2	O(CCN)	122.7383	1.309	3	122.7383	1.713	3	121.7284	2.369	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NC)(O)	C(CCHN)(CNO)(H)2	O(CCN)	C(CCHH)(NC)(O)	C(CCHN)(CNO)(H)2	O(CCN)	121.1640	0.000	1	121.1640	0.000	1	121.7284	2.369	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NC)(O)	C(CC[5]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NC)(O)	C(CC[5]HH)(CNO)(H)2	O(CCN)	120.4850	0.009	3	120.4850	0.000	3	121.7284	2.369	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NC)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(CCHH)(NC)(O)	C(CHHN)(CNO)(H)2	O(CCN)	121.4960	0.000	1	121.4960	0.000	1	121.7284	2.369	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	119.8050	0.000	1	119.8050	0.000	1	121.7284	2.369	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NN)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NN)(O)	C(CCHH)(CNO)(H)2	O(CCN)	123.4385	1.626	2	123.4385	2.643	2	121.7284	2.369	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:	C(CC[3x6]HH)(NN)(O)	C(C[3x6]C[6,6]3)(CNO)(H)2	O(CCN)	C(CC[3x6]HH)(NN)(O)	C(C[3x6]C[6,6]3)(CNO)(H)2	O(CCN)	123.4100	0.000	1	123.4100	0.000	1	123.4100	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NC)(O)	C(C[5]C[5]2H)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NC)(O)	C(C[5]C[5]2H)(CNO)(H)2	O(CCN)	121.2400	0.000	1	121.2400	0.000	1	121.1830	0.006	2	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NC)(O)	C(C[5]C[5]O[5]H)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NC)(O)	C(C[5]C[5]O[5]H)(CNO)(H)2	O(CCN)	121.1260	0.000	1	121.1260	0.000	1	121.1830	0.006	2	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NC)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NC)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	118.1440	0.000	1	118.1440	0.000	1	120.0000	6.889	2	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NC[6a])(O)	C(C[6]C[6,6a]N[6]H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NC[6a])(O)	C(C[6]C[6,6a]N[6]H)(CNO)(H)2	O(CCN)	121.8560	0.000	1	121.8560	0.000	1	120.0000	6.889	2	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NC)(O)	C(NH3)(CNO)(H)2	O(CCN)	C(CHHN)(NC)(O)	C(NH3)(CNO)(H)2	O(CCN)	121.3320	0.874	2	121.3320	0.764	2	122.8453	2.355	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NC)(O)	C(NReCC)(CNO)(H)2	O(CCN)	C(CHHN)(NC)(O)	C(NReCC)(CNO)(H)2	O(CCN)	122.0250	0.000	1	122.0250	0.000	1	122.8453	2.355	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NH)(O)	C(NC3)(CNO)(H)2	O(CCN)	C(CHHN)(NH)(O)	C(NC3)(CNO)(H)2	O(CCN)	123.3860	0.000	1	123.3860	0.000	1	122.8453	2.355	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NN)(O)	C(NC3)(CNO)(H)2	O(CCN)	C(CHHN)(NN)(O)	C(NC3)(CNO)(H)2	O(CCN)	124.4985	0.025	2	124.4985	0.001	2	122.8453	2.355	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:N-2:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(NC)(O)	C(PC[6a]2O)(CNO)(H)2	O(CCN)	C(CHHP)(NC)(O)	C(PC[6a]2O)(CNO)(H)2	O(CCN)	121.7580	0.000	1	121.7580	0.000	1	121.7580	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Br-1:F-1:	C-3:	C(CBrCF)(OC)(O)	C(CC[5]HO)(COO)(Br)(F)	O(CCO)	C(CBrCF)(OC)(O)	C(CC[5]HO)(COO)(Br)(F)	O(CCO)	122.8510	0.000	1	122.8510	0.000	1	122.8510	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(OC)(O)	C(CCHH)(COO)(Br)(H)	O(CCO)	C(CBrCH)(OC)(O)	C(CCHH)(COO)(Br)(H)	O(CCO)	122.4300	5.561	2	122.4300	30.921	2	122.2781	3.848	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(OC[6])(O)	C(CH3)(COO)(Br)(H)	O(CCO)	C(CBrCH)(OC[6])(O)	C(CH3)(COO)(Br)(H)	O(CCO)	124.2310	0.000	1	124.2310	0.000	1	122.2781	3.848	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(OH)(O)	C(CBrCH)(COO)(Br)(H)	O(CCO)	C(CBrCH)(OH)(O)	C(CBrCH)(COO)(Br)(H)	O(CCO)	121.8752	0.472	4	121.8752	0.223	4	122.2781	3.848	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(OH)(O)	C(CCHH)(COO)(Br)(H)	O(CCO)	C(CBrCH)(OH)(O)	C(CCHH)(COO)(Br)(H)	O(CCO)	121.9763	1.010	3	121.9763	1.020	3	122.2781	3.848	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(OSn)(O)	C(CC[6a]BrH)(COO)(Br)(H)	O(CCO)	C(CBrCH)(OSn)(O)	C(CC[6a]BrH)(COO)(Br)(H)	O(CCO)	122.5380	0.000	1	122.5380	0.000	1	122.2781	3.848	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Cl-1:F-1:	C-3:	C(CClCF)(OC[6])(O)	C(CC[6a]HO)(COO)(Cl)(F)	O(CCO)	C(CClCF)(OC[6])(O)	C(CC[6a]HO)(COO)(Cl)(F)	O(CCO)	123.2800	0.000	1	123.2800	0.000	1	123.2800	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(OC)(O)	C(CCHO)(COO)(Cl)(H)	O(CCO)	C(CClCH)(OC)(O)	C(CCHO)(COO)(Cl)(H)	O(CCO)	123.9004	0.598	5	123.9004	0.358	5	124.0594	1.799	9	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(OC)(O)	C(CH3)(COO)(Cl)(H)	O(CCO)	C(CClCH)(OC)(O)	C(CH3)(COO)(Cl)(H)	O(CCO)	124.2310	0.000	1	124.2310	0.000	1	124.0594	1.799	9	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(OC[6])(O)	C(CH3)(COO)(Cl)(H)	O(CCO)	C(CClCH)(OC[6])(O)	C(CH3)(COO)(Cl)(H)	O(CCO)	125.7095	0.441	2	125.7095	0.194	2	124.0594	1.799	9	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(OH)(O)	C(CCHH)(COO)(Cl)(H)	O(CCO)	C(CClCH)(OH)(O)	C(CCHH)(COO)(Cl)(H)	O(CCO)	121.3830	0.000	1	121.3830	0.000	1	124.0594	1.799	9	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CCHH)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CCHH)(COO)(F)2	O(CCO)	123.1077	1.134	4	123.1077	1.285	4	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[5]HH)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[5]HH)(COO)(F)2	O(CCO)	121.5755	1.332	11	121.5755	1.774	11	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[5]HN)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[5]HN)(COO)(F)2	O(CCO)	122.5055	1.323	2	122.5055	1.750	2	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[5a]HH)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[5a]HH)(COO)(F)2	O(CCO)	120.5450	0.000	1	120.5450	0.000	1	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[6,6]HH)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[6,6]HH)(COO)(F)2	O(CCO)	122.7930	0.000	1	122.7930	0.000	1	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[6]HH)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[6]HH)(COO)(F)2	O(CCO)	120.4510	0.000	1	120.4510	0.000	1	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[6a]2H)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[6a]2H)(COO)(F)2	O(CCO)	119.9070	0.000	1	119.9070	0.000	1	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[6a]CO)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[6a]CO)(COO)(F)2	O(CCO)	123.1875	0.367	2	123.1875	0.135	2	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[6a]HH)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[6a]HH)(COO)(F)2	O(CCO)	121.5380	0.000	1	121.5380	0.000	1	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OC)(O)	C(CC[6a]N[5]H)(COO)(F)2	O(CCO)	C(CCFF)(OC)(O)	C(CC[6a]N[5]H)(COO)(F)2	O(CCO)	124.1380	0.000	1	124.1380	0.000	1	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OH)(O)	C(CCFF)(COO)(F)2	O(CCO)	C(CCFF)(OH)(O)	C(CCFF)(COO)(F)2	O(CCO)	120.8715	1.070	6	120.8715	1.145	6	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OH)(O)	C(CCHN)(COO)(F)2	O(CCO)	C(CCFF)(OH)(O)	C(CCHN)(COO)(F)2	O(CCO)	118.5710	0.000	1	118.5710	0.000	1	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OMo)(O)	C(CCFF)(COO)(F)2	O(CCO)	C(CCFF)(OMo)(O)	C(CCFF)(COO)(F)2	O(CCO)	118.2037	0.707	6	118.2037	0.500	6	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OMo)(O)	C(CF3)(COO)(F)2	O(CCO)	C(CCFF)(OMo)(O)	C(CF3)(COO)(F)2	O(CCO)	117.6440	0.583	3	117.6440	0.340	3	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OPd)(O)	C(CCFF)(COO)(F)2	O(CCO)	C(CCFF)(OPd)(O)	C(CCFF)(COO)(F)2	O(CCO)	116.3770	0.000	1	116.3770	0.000	1	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OPd)(O)	C(CF3)(COO)(F)2	O(CCO)	C(CCFF)(OPd)(O)	C(CF3)(COO)(F)2	O(CCO)	117.4063	1.639	6	117.4063	2.686	6	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(ORu)(O)	C(CCFF)(COO)(F)2	O(CCO)	C(CCFF)(ORu)(O)	C(CCFF)(COO)(F)2	O(CCO)	118.1190	1.371	4	118.1190	1.880	4	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(ORu)(O)	C(CF3)(COO)(F)2	O(CCO)	C(CCFF)(ORu)(O)	C(CF3)(COO)(F)2	O(CCO)	116.9455	0.559	2	116.9455	0.313	2	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(OZn)(O)	C(CF3)(COO)(F)2	O(CCO)	C(CCFF)(OZn)(O)	C(CF3)(COO)(F)2	O(CCO)	116.0330	0.000	1	116.0330	0.000	1	119.9943	5.982	55	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(OC)(O)	C(CCHN)(COO)(F)(H)	O(CCO)	C(CCFH)(OC)(O)	C(CCHN)(COO)(F)(H)	O(CCO)	124.0470	0.000	1	124.0470	0.000	1	122.6067	8.714	3	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(OC)(O)	C(CC[6a]HN)(COO)(F)(H)	O(CCO)	C(CCFH)(OC)(O)	C(CC[6a]HN)(COO)(F)(H)	O(CCO)	121.8865	3.784	2	121.8865	14.317	2	122.6067	8.714	3	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OAl)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(OAl)(O)	C(CCCO)(COO)(H)2	O(CCO)	117.6577	0.797	3	117.6577	0.636	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OB)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OB)(O)	C(CCHH)(COO)(H)2	O(CCO)	123.3920	1.056	7	123.3920	1.116	7	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CBCH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CBCH)(COO)(H)2	O(CCO)	125.6060	0.376	2	125.6060	0.142	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CB[3]RuH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CB[3]RuH)(COO)(H)2	O(CCO)	124.7290	0.000	1	124.7290	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CB[5,5]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CB[5,5]HH)(COO)(H)2	O(CCO)	126.1190	0.000	1	126.1190	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CB[5]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CB[5]HH)(COO)(H)2	O(CCO)	126.0440	0.000	1	126.0440	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CB[6a]B[5]H)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CB[6a]B[5]H)(COO)(H)2	O(CCO)	125.0177	1.204	3	125.0177	1.449	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC3)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC3)(COO)(H)2	O(CCO)	125.7143	0.721	18	125.7143	0.520	18	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CCO)	124.8498	1.392	27	124.8498	1.937	27	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	O(CCO)	124.8392	0.605	11	124.8392	0.366	11	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CCO)	125.3352	2.228	224	125.3352	4.963	224	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CCO)	124.8476	1.176	30	124.8476	1.382	30	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CCO)	124.7297	1.230	32	124.7297	1.513	32	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCHP)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCHP)(COO)(H)2	O(CCO)	124.6842	1.837	4	124.6842	3.376	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCHS)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCHS)(COO)(H)2	O(CCO)	125.8533	0.663	3	125.8533	0.439	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[3,6]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[3,6]HH)(COO)(H)2	O(CCO)	125.1820	0.000	1	125.1820	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[3]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[3]HH)(COO)(H)2	O(CCO)	125.5926	0.689	5	125.5926	0.475	5	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[3x6]CH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[3x6]CH)(COO)(H)2	O(CCO)	125.6670	0.000	1	125.6670	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[3x6]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[3x6]HH)(COO)(H)2	O(CCO)	125.1780	0.000	1	125.1780	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[4]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[4]HH)(COO)(H)2	O(CCO)	126.3270	1.401	2	126.3270	1.964	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5]CH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5]CH)(COO)(H)2	O(CCO)	126.7345	1.808	2	126.7345	3.269	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	O(CCO)	125.4837	0.883	25	125.4837	0.780	25	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5]HN)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5]HN)(COO)(H)2	O(CCO)	124.2976	0.600	7	124.2976	0.360	7	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5]HO)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5]HO)(COO)(H)2	O(CCO)	124.8833	0.634	4	124.8833	0.402	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5]RuH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5]RuH)(COO)(H)2	O(CCO)	125.4010	0.000	1	125.4010	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5a]2H)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5a]2H)(COO)(H)2	O(CCO)	125.4840	0.764	2	125.4840	0.583	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5a]CC)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5a]CC)(COO)(H)2	O(CCO)	126.3490	1.189	2	126.3490	1.415	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5a]C[6a]H)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5a]C[6a]H)(COO)(H)2	O(CCO)	124.7110	0.000	1	124.7110	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)	125.4169	0.746	21	125.4169	0.557	21	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[5a]HN)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[5a]HN)(COO)(H)2	O(CCO)	124.4130	0.000	1	124.4130	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	O(CCO)	124.5075	1.163	8	124.5075	1.353	8	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	O(CCO)	124.9785	1.302	17	124.9785	1.695	17	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6]HN)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6]HN)(COO)(H)2	O(CCO)	124.3170	1.590	2	124.3170	2.527	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6]HO)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6]HO)(COO)(H)2	O(CCO)	120.3860	0.000	1	120.3860	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]3)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]3)(COO)(H)2	O(CCO)	121.7170	0.000	1	121.7170	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]B[5]C)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]B[5]C)(COO)(H)2	O(CCO)	124.4800	0.000	1	124.4800	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	O(CCO)	124.5321	0.856	19	124.5321	0.732	19	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]CN)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]CN)(COO)(H)2	O(CCO)	127.3960	0.000	1	127.3960	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]CO)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]CO)(COO)(H)2	O(CCO)	125.1690	0.091	2	125.1690	0.008	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]C[6]H)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]C[6]H)(COO)(H)2	O(CCO)	125.2760	0.461	2	125.2760	0.213	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	O(CCO)	125.1359	1.161	16	125.1359	1.347	16	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	O(CCO)	124.5306	1.253	10	124.5306	1.570	10	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]HO)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HO)(COO)(H)2	O(CCO)	124.8090	0.000	1	124.8090	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]HP)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HP)(COO)(H)2	O(CCO)	126.7097	0.179	3	126.7097	0.032	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]N[5]H)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]N[5]H)(COO)(H)2	O(CCO)	125.3310	0.547	2	125.3310	0.300	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CC[6a]N[5a]H)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CC[6a]N[5a]H)(COO)(H)2	O(CCO)	125.2310	0.000	1	125.2310	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCo2Mo)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCo2Mo)(COO)(H)2	O(CCO)	125.4570	0.000	1	125.4570	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CCoCH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CCoCH)(COO)(H)2	O(CCO)	126.1160	0.000	1	126.1160	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CCO)	125.7944	1.286	22	125.7944	1.653	22	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CCO)	125.0376	1.074	34	125.0376	1.154	34	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CHHP)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CHHP)(COO)(H)2	O(CCO)	124.7370	0.000	1	124.7370	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	O(CCO)	125.0649	0.914	19	125.0649	0.835	19	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CHOO)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CHOO)(COO)(H)2	O(CCO)	126.2990	0.000	1	126.2990	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CHPP)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CHPP)(COO)(H)2	O(CCO)	125.9940	0.000	1	125.9940	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CN[5]CH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CN[5]CH)(COO)(H)2	O(CCO)	124.5920	0.000	1	124.5920	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CN[5]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CN[5]HH)(COO)(H)2	O(CCO)	124.4358	0.653	6	124.4358	0.427	6	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CN[5a]CH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CN[5a]CH)(COO)(H)2	O(CCO)	125.3090	0.000	1	125.3090	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CN[5a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CN[5a]HH)(COO)(H)2	O(CCO)	125.0966	0.375	5	125.0966	0.141	5	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CN[6]CH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CN[6]CH)(COO)(H)2	O(CCO)	124.2052	0.651	4	124.2052	0.423	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CN[6]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CN[6]HH)(COO)(H)2	O(CCO)	126.1770	0.144	2	126.1770	0.021	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CN[6a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CN[6a]HH)(COO)(H)2	O(CCO)	124.7313	0.690	14	124.7313	0.477	14	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CSiCH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CSiCH)(COO)(H)2	O(CCO)	126.1210	0.000	1	126.1210	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CSiHH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CSiHH)(COO)(H)2	O(CCO)	125.4652	0.606	4	125.4652	0.367	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OC)(O)	C(CSnHH)(COO)(H)2	O(CCO)	C(CCHH)(OC)(O)	C(CSnHH)(COO)(H)2	O(CCO)	125.5765	0.779	4	125.5765	0.607	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCo)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(OCo)(O)	C(CCCO)(COO)(H)2	O(CCO)	118.7715	1.475	4	118.7715	2.176	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCo)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OCo)(O)	C(CCHH)(COO)(H)2	O(CCO)	120.3490	0.000	1	120.3490	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCo)(O)	C(CCHN)(COO)(H)2	O(CCO)	C(CCHH)(OCo)(O)	C(CCHN)(COO)(H)2	O(CCO)	117.5612	1.350	10	117.5612	1.823	10	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCo)(O)	C(CCHO)(COO)(H)2	O(CCO)	C(CCHH)(OCo)(O)	C(CCHO)(COO)(H)2	O(CCO)	118.2430	0.000	1	118.2430	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCo)(O)	C(CHHN)(COO)(H)2	O(CCO)	C(CCHH)(OCo)(O)	C(CHHN)(COO)(H)2	O(CCO)	120.9210	0.000	1	120.9210	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCo)(O)	C(CHHO)(COO)(H)2	O(CCO)	C(CCHH)(OCo)(O)	C(CHHO)(COO)(H)2	O(CCO)	117.5880	0.000	1	117.5880	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCo)(O)	C(CN[5a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OCo)(O)	C(CN[5a]HH)(COO)(H)2	O(CCO)	118.8420	0.000	1	118.8420	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCu)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(OCu)(O)	C(CCCO)(COO)(H)2	O(CCO)	116.4780	0.000	1	116.4780	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCu)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OCu)(O)	C(CCHH)(COO)(H)2	O(CCO)	119.6340	1.437	3	119.6340	2.064	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCu)(O)	C(CC[6a]HN)(COO)(H)2	O(CCO)	C(CCHH)(OCu)(O)	C(CC[6a]HN)(COO)(H)2	O(CCO)	119.8990	0.000	1	119.8990	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCu)(O)	C(CHHN)(COO)(H)2	O(CCO)	C(CCHH)(OCu)(O)	C(CHHN)(COO)(H)2	O(CCO)	118.6685	1.231	4	118.6685	1.517	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCu)(O)	C(CHHO)(COO)(H)2	O(CCO)	C(CCHH)(OCu)(O)	C(CHHO)(COO)(H)2	O(CCO)	118.7180	0.000	1	118.7180	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCu)(O)	C(CN[5]HH)(COO)(H)2	O(CCO)	C(CCHH)(OCu)(O)	C(CN[5]HH)(COO)(H)2	O(CCO)	117.1070	0.000	1	117.1070	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OFe)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(OFe)(O)	C(CCCO)(COO)(H)2	O(CCO)	117.5883	0.521	3	117.5883	0.271	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OFe)(O)	C(CCHN)(COO)(H)2	O(CCO)	C(CCHH)(OFe)(O)	C(CCHN)(COO)(H)2	O(CCO)	118.3765	0.400	2	118.3765	0.160	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OFe)(O)	C(CC[5]2H)(COO)(H)2	O(CCO)	C(CCHH)(OFe)(O)	C(CC[5]2H)(COO)(H)2	O(CCO)	120.4020	0.000	1	120.4020	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OFe)(O)	C(CHHN)(COO)(H)2	O(CCO)	C(CCHH)(OFe)(O)	C(CHHN)(COO)(H)2	O(CCO)	117.6895	1.173	2	117.6895	1.376	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CBrCH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CBrCH)(COO)(H)2	O(CCO)	123.8912	0.685	4	123.8912	0.470	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC3)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC3)(COO)(H)2	O(CCO)	121.9905	2.739	2	121.9905	7.500	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	O(CCO)	123.6692	1.294	23	123.6692	1.673	23	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CCCN)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CCCN)(COO)(H)2	O(CCO)	124.0905	0.432	4	124.0905	0.186	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CCCO)(COO)(H)2	O(CCO)	123.9171	1.374	60	123.9171	1.889	60	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CCFF)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CCFF)(COO)(H)2	O(CCO)	123.9815	1.554	2	123.9815	2.413	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	O(CCO)	123.7830	1.409	944	123.7830	1.986	944	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	O(CCO)	123.3107	1.143	29	123.3107	1.307	29	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CCHO)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CCHO)(COO)(H)2	O(CCO)	123.5260	1.295	31	123.5260	1.678	31	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CCHS)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CCHS)(COO)(H)2	O(CCO)	120.9690	0.000	1	120.9690	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[3,6]HH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[3,6]HH)(COO)(H)2	O(CCO)	123.9530	0.000	1	123.9530	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[3]CH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[3]CH)(COO)(H)2	O(CCO)	125.0945	0.100	2	125.0945	0.010	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[3]HO)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[3]HO)(COO)(H)2	O(CCO)	119.7180	0.000	1	119.7180	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[3x6]CH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[3x6]CH)(COO)(H)2	O(CCO)	123.7320	0.000	1	123.7320	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[4,5,5]HH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[4,5,5]HH)(COO)(H)2	O(CCO)	124.3150	0.000	1	124.3150	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[5]2H)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[5]2H)(COO)(H)2	O(CCO)	124.5370	0.000	1	124.5370	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[5]CH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[5]CH)(COO)(H)2	O(CCO)	123.7458	0.904	4	123.7458	0.816	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[5]HH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[5]HH)(COO)(H)2	O(CCO)	123.5719	0.456	11	123.5719	0.208	11	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[5a]2C)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[5a]2C)(COO)(H)2	O(CCO)	124.4270	1.245	2	124.4270	1.549	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)	123.8674	1.120	18	123.8674	1.253	18	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	O(CCO)	123.5574	0.659	17	123.5574	0.434	17	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6]HP)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6]HP)(COO)(H)2	O(CCO)	120.9130	0.000	1	120.9130	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6a]2H)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6a]2H)(COO)(H)2	O(CCO)	124.6900	0.000	1	124.6900	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	O(CCO)	123.3394	1.140	40	123.3394	1.300	40	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6a]GeH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6a]GeH)(COO)(H)2	O(CCO)	122.6745	1.979	2	122.6745	3.917	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6a]HH)(COO)(H)2	O(CCO)	123.4305	0.970	16	123.4305	0.940	16	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6a]HN)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6a]HN)(COO)(H)2	O(CCO)	123.5891	0.952	7	123.5891	0.907	7	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6a]HO)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6a]HO)(COO)(H)2	O(CCO)	124.5460	0.083	2	124.5460	0.007	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CC[6a]HP)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CC[6a]HP)(COO)(H)2	O(CCO)	123.5995	0.510	2	123.5995	0.260	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CClCH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CClCH)(COO)(H)2	O(CCO)	123.9882	1.096	5	123.9882	1.202	5	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CGeCC)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CGeCC)(COO)(H)2	O(CCO)	121.4676	1.170	5	121.4676	1.368	5	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CH3)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CH3)(COO)(H)2	O(CCO)	123.7040	1.888	11	123.7040	3.566	11	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	O(CCO)	123.6529	1.369	30	123.6529	1.874	30	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CHHO)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CHHO)(COO)(H)2	O(CCO)	122.4987	1.866	3	122.4987	3.482	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CHHP)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CHHP)(COO)(H)2	O(CCO)	124.3046	1.096	10	124.3046	1.200	10	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CHHS)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CHHS)(COO)(H)2	O(CCO)	122.8279	1.244	9	122.8279	1.547	9	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CHII)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CHII)(COO)(H)2	O(CCO)	122.7120	0.000	1	122.7120	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CN[5]CH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CN[5]CH)(COO)(H)2	O(CCO)	122.1248	0.830	5	122.1248	0.689	5	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CN[5]HH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CN[5]HH)(COO)(H)2	O(CCO)	122.9033	0.876	19	122.9033	0.768	19	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CN[5a]CH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CN[5a]CH)(COO)(H)2	O(CCO)	123.7900	0.000	1	123.7900	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CN[5a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CN[5a]HH)(COO)(H)2	O(CCO)	123.8022	1.155	11	123.8022	1.334	11	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CN[6]CH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CN[6]CH)(COO)(H)2	O(CCO)	121.9005	1.730	6	121.9005	2.995	6	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CN[6]HH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CN[6]HH)(COO)(H)2	O(CCO)	124.6020	0.000	1	124.6020	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CN[6a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CN[6a]HH)(COO)(H)2	O(CCO)	123.6075	0.919	8	123.6075	0.844	8	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(O)	C(CSeHH)(COO)(H)2	O(CCO)	C(CCHH)(OH)(O)	C(CSeHH)(COO)(H)2	O(CCO)	123.7610	1.059	2	123.7610	1.122	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OMg)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(OMg)(O)	C(CCCO)(COO)(H)2	O(CCO)	118.0170	0.837	2	118.0170	0.701	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OMn)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(OMn)(O)	C(CCCO)(COO)(H)2	O(CCO)	118.8902	0.715	5	118.8902	0.512	5	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OMn)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OMn)(O)	C(CCHH)(COO)(H)2	O(CCO)	118.8035	0.558	2	118.8035	0.311	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OMn)(O)	C(CHHN)(COO)(H)2	O(CCO)	C(CCHH)(OMn)(O)	C(CHHN)(COO)(H)2	O(CCO)	120.0190	0.000	1	120.0190	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OMo)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(OMo)(O)	C(CCCO)(COO)(H)2	O(CCO)	117.1625	0.648	2	117.1625	0.420	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ON)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(ON)(O)	C(CCHH)(COO)(H)2	O(CCO)	127.1230	1.071	2	127.1230	1.146	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ON)(O)	C(CC[6a]HH)(COO)(H)2	O(CCO)	C(CCHH)(ON)(O)	C(CC[6a]HH)(COO)(H)2	O(CCO)	128.2755	0.551	2	128.2755	0.303	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CCCH)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CCCH)(COO)(H)2	O(CCO)	118.3220	0.000	1	118.3220	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CCCO)(COO)(H)2	O(CCO)	117.7313	1.591	4	117.7313	2.530	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CCHH)(COO)(H)2	O(CCO)	118.5843	1.193	3	118.5843	1.424	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CCHN)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CCHN)(COO)(H)2	O(CCO)	116.4540	0.000	1	116.4540	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CCHO)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CCHO)(COO)(H)2	O(CCO)	117.8830	0.000	1	117.8830	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CHHS)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CHHS)(COO)(H)2	O(CCO)	119.8470	0.000	1	119.8470	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CN[6]CH)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CN[6]CH)(COO)(H)2	O(CCO)	113.9050	0.000	1	113.9050	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CNiCC)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CNiCC)(COO)(H)2	O(CCO)	118.3670	1.949	4	118.3670	3.799	4	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CNiCH)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CNiCH)(COO)(H)2	O(CCO)	120.2855	0.152	2	120.2855	0.023	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi)(O)	C(CNiHH)(COO)(H)2	O(CCO)	C(CCHH)(ONi)(O)	C(CNiHH)(COO)(H)2	O(CCO)	122.7811	0.851	8	122.7811	0.725	8	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OO)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OO)(O)	C(CCHH)(COO)(H)2	O(CCO)	126.9005	0.497	2	126.9005	0.247	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OO)(O)	C(CHHO)(COO)(H)2	O(CCO)	C(CCHH)(OO)(O)	C(CHHO)(COO)(H)2	O(CCO)	125.3120	0.000	1	125.3120	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OP)(O)	C(CH3)(COO)(H)2	O(CCO)	C(CCHH)(OP)(O)	C(CH3)(COO)(H)2	O(CCO)	121.9720	0.000	1	121.9720	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OPd)(O)	C(CPdCH)(COO)(H)2	O(CCO)	C(CCHH)(OPd)(O)	C(CPdCH)(COO)(H)2	O(CCO)	121.1220	0.000	1	121.1220	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OPt)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OPt)(O)	C(CCHH)(COO)(H)2	O(CCO)	122.0686	0.739	7	122.0686	0.546	7	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OPt)(O)	C(CH3)(COO)(H)2	O(CCO)	C(CCHH)(OPt)(O)	C(CH3)(COO)(H)2	O(CCO)	123.4615	0.407	2	123.4615	0.165	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OPt)(O)	C(CHHS)(COO)(H)2	O(CCO)	C(CCHH)(OPt)(O)	C(CHHS)(COO)(H)2	O(CCO)	119.3400	0.000	1	119.3400	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ORe)(O)	C(CCHN)(COO)(H)2	O(CCO)	C(CCHH)(ORe)(O)	C(CCHN)(COO)(H)2	O(CCO)	118.7350	0.000	1	118.7350	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ORh)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(ORh)(O)	C(CCHH)(COO)(H)2	O(CCO)	120.7300	0.000	1	120.7300	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ORu)(O)	C(CH3)(COO)(H)2	O(CCO)	C(CCHH)(ORu)(O)	C(CH3)(COO)(H)2	O(CCO)	119.1910	0.000	1	119.1910	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OSi)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OSi)(O)	C(CCHH)(COO)(H)2	O(CCO)	123.2390	0.000	1	123.2390	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OSn)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OSn)(O)	C(CCHH)(COO)(H)2	O(CCO)	122.3776	1.571	5	122.3776	2.469	5	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OSn)(O)	C(CN[5a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OSn)(O)	C(CN[5a]HH)(COO)(H)2	O(CCO)	120.8633	1.403	3	120.8633	1.968	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OSn)(O)	C(CN[6a]HH)(COO)(H)2	O(CCO)	C(CCHH)(OSn)(O)	C(CN[6a]HH)(COO)(H)2	O(CCO)	117.8850	0.000	1	117.8850	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OZn)(O)	C(CCCO)(COO)(H)2	O(CCO)	C(CCHH)(OZn)(O)	C(CCCO)(COO)(H)2	O(CCO)	118.3595	0.163	2	118.3595	0.027	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OZn)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OZn)(O)	C(CCHH)(COO)(H)2	O(CCO)	118.8360	1.359	3	118.8360	1.848	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OZn)(O)	C(CH3)(COO)(H)2	O(CCO)	C(CCHH)(OZn)(O)	C(CH3)(COO)(H)2	O(CCO)	120.5817	0.447	3	120.5817	0.200	3	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OZn)(O)	C(CHHN)(COO)(H)2	O(CCO)	C(CCHH)(OZn)(O)	C(CHHN)(COO)(H)2	O(CCO)	120.9980	0.000	1	120.9980	0.000	1	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OZn)(O)	C(CHHP)(COO)(H)2	O(CCO)	C(CCHH)(OZn)(O)	C(CHHP)(COO)(H)2	O(CCO)	120.2815	0.299	2	120.2815	0.089	2	123.9235	3.844	2128	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:I-1:	C-3:	C(CCHI)(OC)(O)	C(CC[6a]CH)(COO)(H)(I)	O(CCO)	C(CCHI)(OC)(O)	C(CC[6a]CH)(COO)(H)(I)	O(CCO)	122.9970	0.000	1	122.9970	0.000	1	123.7298	1.053	10	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:I-1:	C-3:	C(CCHI)(OC)(O)	C(CC[6a]HO)(COO)(H)(I)	O(CCO)	C(CCHI)(OC)(O)	C(CC[6a]HO)(COO)(H)(I)	O(CCO)	123.7375	1.101	8	123.7375	1.213	8	123.7298	1.053	10	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:I-1:	C-3:	C(CCHI)(OC)(O)	C(CHNO)(COO)(H)(I)	O(CCO)	C(CCHI)(OC)(O)	C(CHNO)(COO)(H)(I)	O(CCO)	124.4010	0.000	1	124.4010	0.000	1	123.7298	1.053	10	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C-4:C-3:H-1:O-1:	C-3:	C(CCHO)(OH)(O)	C(CCHO)(COO)(H)(O)	O(CCO)	C(CCHO)(OH)(O)	C(CCHO)(COO)(H)(O)	O(CCO)	121.8640	0.000	1	121.8640	0.000	1	121.8640	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(OC)(O)	C(C[3]C[3,5,6,6]2C[6a])(COO)(H)2	O(CCO)	C(CC[3]HH)(OC)(O)	C(C[3]C[3,5,6,6]2C[6a])(COO)(H)2	O(CCO)	125.6440	0.000	1	125.6440	0.000	1	124.5162	1.342	8	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(OC)(O)	C(C[3]C[3,6]2C)(COO)(H)2	O(CCO)	C(CC[3]HH)(OC)(O)	C(C[3]C[3,6]2C)(COO)(H)2	O(CCO)	124.7000	0.000	1	124.7000	0.000	1	124.5162	1.342	8	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(OC)(O)	C(C[3]C[3]2H)(COO)(H)2	O(CCO)	C(CC[3]HH)(OC)(O)	C(C[3]C[3]2H)(COO)(H)2	O(CCO)	125.5170	0.000	1	125.5170	0.000	1	124.5162	1.342	8	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(OC)(O)	C(C[3]C[3]O[3]H)(COO)(H)2	O(CCO)	C(CC[3]HH)(OC)(O)	C(C[3]C[3]O[3]H)(COO)(H)2	O(CCO)	123.9060	0.000	1	123.9060	0.000	1	124.5162	1.342	8	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(OC[3])(O)	C(C[3]C[3]O[3]H)(COO)(H)2	O(CCO)	C(CC[3]HH)(OC[3])(O)	C(C[3]C[3]O[3]H)(COO)(H)2	O(CCO)	125.9870	0.000	1	125.9870	0.000	1	124.5162	1.342	8	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(OH)(O)	C(C[3]C[3]2C)(COO)(H)2	O(CCO)	C(CC[3]HH)(OH)(O)	C(C[3]C[3]2C)(COO)(H)2	O(CCO)	123.5545	1.067	2	123.5545	1.139	2	124.5162	1.342	8	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(OH)(O)	C(C[3]C[3]2H)(COO)(H)2	O(CCO)	C(CC[3]HH)(OH)(O)	C(C[3]C[3]2H)(COO)(H)2	O(CCO)	123.2670	0.000	1	123.2670	0.000	1	124.5162	1.342	8	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:	C(CC[3x6]HH)(OH)(O)	C(C[3x6]C[6,6]3)(COO)(H)2	O(CCO)	C(CC[3x6]HH)(OH)(O)	C(C[3x6]C[6,6]3)(COO)(H)2	O(CCO)	123.0032	2.308	12	123.0032	5.325	12	123.0032	5.325	12	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(OC)(O)	C(C[4]C[4]2H)(COO)(H)2	O(CCO)	C(CC[4]HH)(OC)(O)	C(C[4]C[4]2H)(COO)(H)2	O(CCO)	125.1530	0.000	1	125.1530	0.000	1	125.3605	0.634	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(OC)(O)	C(C[4]C[4]2N[5])(COO)(H)2	O(CCO)	C(CC[4]HH)(OC)(O)	C(C[4]C[4]2N[5])(COO)(H)2	O(CCO)	125.7630	0.000	1	125.7630	0.000	1	125.3605	0.634	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(OC)(O)	C(C[4]C[4]N[4]H)(COO)(H)2	O(CCO)	C(CC[4]HH)(OC)(O)	C(C[4]C[4]N[4]H)(COO)(H)2	O(CCO)	125.3340	0.000	1	125.3340	0.000	1	125.3605	0.634	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(OH)(O)	C(C[4]C[4]2H)(COO)(H)2	O(CCO)	C(CC[4]HH)(OH)(O)	C(C[4]C[4]2H)(COO)(H)2	O(CCO)	125.3043	1.216	3	125.3043	1.478	3	125.3605	0.634	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5,6]HH)(OH)(O)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	O(CCO)	C(CC[5,5,6]HH)(OH)(O)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	O(CCO)	124.6090	0.000	1	124.6090	0.000	1	124.6090	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(OC)(O)	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	O(CCO)	C(CC[5,5]HH)(OC)(O)	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	O(CCO)	125.2250	0.000	1	125.2250	0.000	1	124.7157	0.196	3	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(OC)(O)	C(C[5,5]C[5,6a]C[5,5]C[5])(COO)(H)2	O(CCO)	C(CC[5,5]HH)(OC)(O)	C(C[5,5]C[5,6a]C[5,5]C[5])(COO)(H)2	O(CCO)	124.4270	0.000	1	124.4270	0.000	1	124.7157	0.196	3	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(OH)(O)	C(C[5,5]C[4,3x5]C[5]2)(COO)(H)2	O(CCO)	C(CC[5,5]HH)(OH)(O)	C(C[5,5]C[4,3x5]C[5]2)(COO)(H)2	O(CCO)	124.4950	0.000	1	124.4950	0.000	1	124.7157	0.196	3	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6,6]HH)(OC)(O)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(COO)(H)2	O(CCO)	C(CC[5,6,6]HH)(OC)(O)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(COO)(H)2	O(CCO)	126.8520	0.000	1	126.8520	0.000	1	126.1450	0.301	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6,6]HH)(OC)(O)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(COO)(H)2	O(CCO)	C(CC[5,6,6]HH)(OC)(O)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(COO)(H)2	O(CCO)	126.0036	0.476	5	126.0036	0.226	5	126.1450	0.301	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	O(CCO)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	O(CCO)	125.4783	0.297	4	125.4783	0.088	4	125.0282	1.612	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	O(CCO)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	O(CCO)	123.9410	0.000	1	123.9410	0.000	1	125.0282	1.612	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]N[5,5,6]H)(COO)(H)2	O(CCO)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]N[5,5,6]H)(COO)(H)2	O(CCO)	124.2540	0.000	1	124.2540	0.000	1	125.0282	1.612	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	O(CCO)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	O(CCO)	123.1540	0.288	2	123.1540	0.083	2	125.0282	1.612	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(COO)(H)2	O(CCO)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(COO)(H)2	O(CCO)	126.6830	0.000	1	126.6830	0.000	1	125.0282	1.612	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(OC[6a])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	O(CCO)	C(CC[5,6]HH)(OC[6a])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	O(CCO)	126.8460	0.000	1	126.8460	0.000	1	125.0282	1.612	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(OH)(O)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	O(CCO)	C(CC[5,6]HH)(OH)(O)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	O(CCO)	125.3650	0.000	1	125.3650	0.000	1	125.0282	1.612	11	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:Br-1:H-1:	C-3:	C(CC[5]BrH)(OC)(O)	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	O(CCO)	C(CC[5]BrH)(OC)(O)	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	O(CCO)	124.6420	0.000	1	124.6420	0.000	1	124.6420	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:F-1:F-1:	C-3:	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]N[5])(COO)(F)2	O(CCO)	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]N[5])(COO)(F)2	O(CCO)	122.4020	0.000	1	122.4020	0.000	1	122.4893	0.020	3	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:F-1:F-1:	C-3:	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(F)2	O(CCO)	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(F)2	O(CCO)	122.5330	0.171	2	122.5330	0.029	2	122.4893	0.020	3	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:F-1:H-1:	C-3:	C(CC[5]FH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(F)(H)	O(CCO)	C(CC[5]FH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(F)(H)	O(CCO)	124.8740	0.000	1	124.8740	0.000	1	124.8740	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]B[5,5]N[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]B[5,5]N[5]H)(COO)(H)2	O(CCO)	124.3450	0.000	1	124.3450	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)(H)2	O(CCO)	124.7030	0.000	1	124.7030	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]C)(COO)(H)2	O(CCO)	126.8550	0.000	1	126.8550	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	O(CCO)	125.4588	1.285	5	125.4588	1.651	5	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	O(CCO)	125.5079	0.404	7	125.5079	0.163	7	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	O(CCO)	125.8610	0.000	1	125.8610	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	O(CCO)	126.2960	1.162	14	126.2960	1.351	14	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]H)(COO)(H)2	O(CCO)	125.3482	0.332	5	125.3482	0.110	5	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]O)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]O)(COO)(H)2	O(CCO)	125.7570	0.000	1	125.7570	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]C)(COO)(H)2	O(CCO)	124.9280	0.000	1	124.9280	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]H)(COO)(H)2	O(CCO)	124.4235	1.595	2	124.4235	2.543	2	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]N)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]N)(COO)(H)2	O(CCO)	125.5850	0.000	1	125.5850	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5a]C[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5a]C[5]H)(COO)(H)2	O(CCO)	125.0670	0.000	1	125.0670	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	O(CCO)	124.7615	0.630	2	124.7615	0.397	2	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]N[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]N[5]H)(COO)(H)2	O(CCO)	125.3230	0.000	1	125.3230	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]2O)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]2O)(COO)(H)2	O(CCO)	125.3935	0.292	2	125.3935	0.085	2	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	O(CCO)	123.4280	0.000	1	123.4280	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	O(CCO)	125.2884	1.650	5	125.2884	2.722	5	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	O(CCO)	125.0350	0.177	2	125.0350	0.031	2	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]2)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]2)(COO)(H)2	O(CCO)	125.8407	0.293	4	125.8407	0.086	4	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(H)2	O(CCO)	123.5600	1.257	3	123.5600	1.581	3	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	O(CCO)	125.0568	0.914	6	125.0568	0.836	6	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(H)2	O(CCO)	125.0120	0.000	1	125.0120	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,5]H)(COO)(H)2	O(CCO)	124.6533	0.363	3	124.6533	0.132	3	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,5a]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,5a]H)(COO)(H)2	O(CCO)	126.2460	0.000	1	126.2460	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	O(CCO)	124.5245	0.101	2	124.5245	0.010	2	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,6a]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,6a]H)(COO)(H)2	O(CCO)	124.4010	0.000	1	124.4010	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]C)(COO)(H)2	O(CCO)	126.6050	0.000	1	126.6050	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	O(CCO)	124.4934	0.851	5	124.4934	0.724	5	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	O(CCO)	125.5718	0.445	4	125.5718	0.198	4	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2C)(COO)(H)2	O(CCO)	125.5480	1.112	6	125.5480	1.237	6	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CCO)	124.9913	1.142	27	124.9913	1.303	27	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2O)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2O)(COO)(H)2	O(CCO)	123.8870	0.000	1	123.8870	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2Ru)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2Ru)(COO)(H)2	O(CCO)	125.7580	0.000	1	125.7580	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]C)(COO)(H)2	O(CCO)	125.3606	0.566	9	125.3606	0.321	9	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CCO)	125.1595	0.753	11	125.1595	0.567	11	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]O)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]O)(COO)(H)2	O(CCO)	125.1298	0.308	4	125.1298	0.095	4	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CCO)	125.0140	0.941	8	125.0140	0.886	8	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	O(CCO)	124.4810	1.172	4	124.4810	1.374	4	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]O)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]O)(COO)(H)2	O(CCO)	124.4750	0.000	1	124.4750	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]S[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]S[5]H)(COO)(H)2	O(CCO)	125.1130	0.000	1	125.1130	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[6a]C[5]2)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[6a]C[5]2)(COO)(H)2	O(CCO)	125.1230	0.000	1	125.1230	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[6a]C[5]O[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[6a]C[5]O[5])(COO)(H)2	O(CCO)	127.6080	0.000	1	127.6080	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5,5]C[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,5]C[5]C)(COO)(H)2	O(CCO)	127.0770	0.000	1	127.0770	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5,5]C[6a]C[5])(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,5]C[6a]C[5])(COO)(H)2	O(CCO)	127.2450	0.000	1	127.2450	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5,6a]C[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,6a]C[5]H)(COO)(H)2	O(CCO)	124.7620	0.000	1	124.7620	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5]2C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5]2C)(COO)(H)2	O(CCO)	125.4038	1.284	5	125.4038	1.648	5	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5]O[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5]O[5]H)(COO)(H)2	O(CCO)	124.4565	0.251	2	124.4565	0.063	2	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC[6])(O)	C(C[5]C[5,6a]C[5]N)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC[6])(O)	C(C[5]C[5,6a]C[5]N)(COO)(H)2	O(CCO)	124.8120	0.000	1	124.8120	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OC[6a])(O)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OC[6a])(O)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	O(CCO)	124.6510	0.000	1	124.6510	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	O(CCO)	124.4000	0.000	1	124.4000	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	O(CCO)	122.3080	0.000	1	122.3080	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	O(CCO)	123.7200	1.281	3	123.7200	1.642	3	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	O(CCO)	122.4465	0.510	2	122.4465	0.260	2	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2C)(COO)(H)2	O(CCO)	122.0430	2.333	3	122.0430	5.441	3	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CCO)	125.1937	1.061	4	125.1937	1.126	4	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CCO)	123.7355	0.289	2	123.7355	0.084	2	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CCO)	123.1373	0.894	6	123.1373	0.799	6	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	O(CCO)	124.4886	1.008	5	124.4886	1.015	5	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]S[5]H)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]S[5]H)(COO)(H)2	O(CCO)	122.6340	0.000	1	122.6340	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(O)	C(C[5]N[5,6]C[5]C)(COO)(H)2	O(CCO)	C(CC[5]HH)(OH)(O)	C(C[5]N[5,6]C[5]C)(COO)(H)2	O(CCO)	123.2810	0.000	1	123.2810	0.000	1	125.0002	1.531	201	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[3x6]2H)(COO)(H)2	O(CCO)	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[3x6]2H)(COO)(H)2	O(CCO)	124.0340	0.000	1	124.0340	0.000	1	125.4960	0.937	12	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	O(CCO)	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	O(CCO)	126.1495	0.521	2	126.1495	0.272	2	125.4960	0.937	12	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]N[6]O[6])(COO)(H)2	O(CCO)	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]N[6]O[6])(COO)(H)2	O(CCO)	126.0068	0.654	6	126.0068	0.428	6	125.4960	0.937	12	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]O[6]2)(COO)(H)2	O(CCO)	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]O[6]2)(COO)(H)2	O(CCO)	125.0280	0.000	1	125.0280	0.000	1	125.4960	0.937	12	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(OH)(O)	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	O(CCO)	C(CC[6,6]HH)(OH)(O)	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	O(CCO)	124.5410	0.000	1	124.5410	0.000	1	125.4960	0.937	12	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(OH)(O)	C(C[6,6]N[6,6]2H)(COO)(H)2	O(CCO)	C(CC[6,6]HH)(OH)(O)	C(C[6,6]N[6,6]2H)(COO)(H)2	O(CCO)	124.0090	0.000	1	124.0090	0.000	1	125.4960	0.937	12	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:F-1:F-1:	C-3:	C(CC[6]FF)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(F)2	O(CCO)	C(CC[6]FF)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(F)2	O(CCO)	121.3060	0.000	1	121.3060	0.000	1	121.3060	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]2C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]2C)(COO)(H)2	O(CCO)	124.1310	0.000	1	124.1310	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	O(CCO)	125.9050	0.000	1	125.9050	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6,6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6,6]H)(COO)(H)2	O(CCO)	125.1900	0.205	3	125.1900	0.042	3	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)(H)2	O(CCO)	125.9237	0.833	9	125.9237	0.694	9	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]N[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]N[6]H)(COO)(H)2	O(CCO)	125.5810	1.080	2	125.5810	1.167	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	O(CCO)	125.5003	1.325	3	125.5003	1.756	3	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]N[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]N[6]H)(COO)(H)2	O(CCO)	123.9040	0.680	3	123.9040	0.463	3	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]O[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]O[6]H)(COO)(H)2	O(CCO)	124.9103	0.493	6	124.9103	0.243	6	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]C)(COO)(H)2	O(CCO)	125.0770	3.017	2	125.0770	9.099	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(H)2	O(CCO)	124.9167	1.037	12	124.9167	1.075	12	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]O)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]O)(COO)(H)2	O(CCO)	125.4595	1.030	2	125.4595	1.061	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]N[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]N[6]H)(COO)(H)2	O(CCO)	125.0873	0.118	3	125.0873	0.014	3	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]O[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]O[6]H)(COO)(H)2	O(CCO)	123.6370	0.000	1	123.6370	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]2H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]2H)(COO)(H)2	O(CCO)	130.7150	4.880	4	130.7150	23.816	4	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[5,6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[5,6]H)(COO)(H)2	O(CCO)	126.4930	0.000	1	126.4930	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]C)(COO)(H)2	O(CCO)	124.9023	0.242	3	124.9023	0.058	3	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)(H)2	O(CCO)	124.8549	0.555	19	124.8549	0.308	19	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]O)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]O)(COO)(H)2	O(CCO)	124.6450	0.000	1	124.6450	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[5,6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[5,6]H)(COO)(H)2	O(CCO)	125.4640	0.000	1	125.4640	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CCO)	125.0596	1.169	7	125.0596	1.367	7	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]O[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]O[6]H)(COO)(H)2	O(CCO)	124.4770	0.674	3	124.4770	0.454	3	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	125.5836	0.671	5	125.5836	0.451	5	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CCO)	125.0818	0.832	36	125.0818	0.691	36	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2N)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2N)(COO)(H)2	O(CCO)	126.5505	0.705	2	126.5505	0.497	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2O)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2O)(COO)(H)2	O(CCO)	124.6815	3.016	2	124.6815	9.095	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]C)(COO)(H)2	O(CCO)	126.3650	0.000	1	126.3650	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CCO)	124.3925	1.390	13	124.3925	1.931	13	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]C)(COO)(H)2	O(CCO)	125.7440	0.000	1	125.7440	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CCO)	124.9219	1.316	35	124.9219	1.731	35	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]O)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]O)(COO)(H)2	O(CCO)	123.4715	0.047	2	123.4715	0.002	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6a]C[6]N[6])(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6a]C[6]N[6])(COO)(H)2	O(CCO)	125.0880	0.000	1	125.0880	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]N[5a,6]C[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]N[5a,6]C[6]H)(COO)(H)2	O(CCO)	124.5763	0.891	4	124.5763	0.793	4	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]N[6,6a]C[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]N[6,6a]C[6]H)(COO)(H)2	O(CCO)	125.7170	0.000	1	125.7170	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC)(O)	C(C[6]N[6]S[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]N[6]S[6]H)(COO)(H)2	O(CCO)	123.5450	0.000	1	123.5450	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC[5])(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC[5])(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CCO)	125.9900	0.000	1	125.9900	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC[5])(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC[5])(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CCO)	127.3180	0.000	1	127.3180	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC[6])(O)	C(C[6]C[3,6]C[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC[6])(O)	C(C[6]C[3,6]C[6]H)(COO)(H)2	O(CCO)	122.0800	0.000	1	122.0800	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC[6])(O)	C(C[6]C[5,6]2C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC[6])(O)	C(C[6]C[5,6]2C)(COO)(H)2	O(CCO)	120.5600	0.000	1	120.5600	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC[6])(O)	C(C[6]C[5,6]C[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC[6])(O)	C(C[6]C[5,6]C[6]H)(COO)(H)2	O(CCO)	120.2670	0.136	2	120.2670	0.018	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC[6a])(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC[6a])(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CCO)	127.5880	0.000	1	127.5880	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OC[6a])(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OC[6a])(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	125.2920	0.000	1	125.2920	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	O(CCO)	124.9410	0.000	1	124.9410	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[5,6]C[6]C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[5,6]C[6]C)(COO)(H)2	O(CCO)	124.5035	0.069	2	124.5035	0.005	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	O(CCO)	124.6775	1.015	2	124.6775	1.030	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6]C[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6]C[6]H)(COO)(H)2	O(CCO)	123.1912	1.258	5	123.1912	1.582	5	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	124.0263	1.562	16	124.0263	2.440	16	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CCO)	122.7429	2.382	12	122.7429	5.673	12	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2N)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2N)(COO)(H)2	O(CCO)	124.5110	3.001	3	124.5110	9.006	3	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2O)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2O)(COO)(H)2	O(CCO)	123.8800	1.099	2	123.8800	1.207	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CCO)	125.3130	0.000	2	125.3130	0.000	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CCO)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CCO)	124.3820	0.000	1	124.3820	0.000	1	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OMn)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OMn)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	118.7995	0.006	2	118.7995	0.000	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(OZn)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	C(CC[6]HH)(OZn)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)	120.1935	1.025	2	120.1935	1.050	2	124.7254	3.342	249	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OAl)(O)	C(NAlCC)(COO)(H)2	O(CCO)	C(CHHN)(OAl)(O)	C(NAlCC)(COO)(H)2	O(CCO)	119.6373	0.936	12	119.6373	0.876	12	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NCHH)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NCHH)(COO)(H)2	O(CCO)	124.6450	0.000	1	124.6450	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NCoCC)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NCoCC)(COO)(H)2	O(CCO)	126.2570	0.000	1	126.2570	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NCrHH)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NCrHH)(COO)(H)2	O(CCO)	124.2990	0.000	1	124.2990	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NFeCC)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NFeCC)(COO)(H)2	O(CCO)	126.2380	0.000	1	126.2380	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NH3)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NH3)(COO)(H)2	O(CCO)	124.1850	0.529	3	124.1850	0.280	3	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NMoHH)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NMoHH)(COO)(H)2	O(CCO)	124.2440	0.000	1	124.2440	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NNiCC)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NNiCC)(COO)(H)2	O(CCO)	126.3520	0.000	1	126.3520	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NPdHH)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NPdHH)(COO)(H)2	O(CCO)	125.1490	0.000	1	125.1490	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NPtCH)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NPtCH)(COO)(H)2	O(CCO)	125.8680	0.000	1	125.8680	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NReCC)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NReCC)(COO)(H)2	O(CCO)	127.0777	1.446	3	127.0777	2.090	3	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(O)	C(NRuHH)(COO)(H)2	O(CCO)	C(CHHN)(OC)(O)	C(NRuHH)(COO)(H)2	O(CCO)	124.7720	1.361	8	124.7720	1.852	8	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCd)(O)	C(NCdCC)(COO)(H)2	O(CCO)	C(CHHN)(OCd)(O)	C(NCdCC)(COO)(H)2	O(CCO)	116.6210	0.210	4	116.6210	0.044	4	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCo)(O)	C(NC[6]CoC)(COO)(H)2	O(CCO)	C(CHHN)(OCo)(O)	C(NC[6]CoC)(COO)(H)2	O(CCO)	120.3860	0.000	1	120.3860	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCo)(O)	C(NC[6a]CoC)(COO)(H)2	O(CCO)	C(CHHN)(OCo)(O)	C(NC[6a]CoC)(COO)(H)2	O(CCO)	118.1215	1.172	2	118.1215	1.373	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCo)(O)	C(NCoCC)(COO)(H)2	O(CCO)	C(CHHN)(OCo)(O)	C(NCoCC)(COO)(H)2	O(CCO)	118.8124	1.748	48	118.8124	3.056	48	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCo)(O)	C(NCoCH)(COO)(H)2	O(CCO)	C(CHHN)(OCo)(O)	C(NCoCH)(COO)(H)2	O(CCO)	120.3645	1.152	15	120.3645	1.328	15	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCo)(O)	C(NCoHH)(COO)(H)2	O(CCO)	C(CHHN)(OCo)(O)	C(NCoHH)(COO)(H)2	O(CCO)	120.6858	1.265	12	120.6858	1.600	12	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCo)(O)	C(NH3)(COO)(H)2	O(CCO)	C(CHHN)(OCo)(O)	C(NH3)(COO)(H)2	O(CCO)	115.9760	0.000	1	115.9760	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCr)(O)	C(NCrCC)(COO)(H)2	O(CCO)	C(CHHN)(OCr)(O)	C(NCrCC)(COO)(H)2	O(CCO)	120.2185	0.090	2	120.2185	0.008	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCr)(O)	C(NCrCH)(COO)(H)2	O(CCO)	C(CHHN)(OCr)(O)	C(NCrCH)(COO)(H)2	O(CCO)	120.1804	0.440	5	120.1804	0.193	5	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCu)(O)	C(NC3)(COO)(H)2	O(CCO)	C(CHHN)(OCu)(O)	C(NC3)(COO)(H)2	O(CCO)	123.0300	0.000	1	123.0300	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCu)(O)	C(NCuCC)(COO)(H)2	O(CCO)	C(CHHN)(OCu)(O)	C(NCuCC)(COO)(H)2	O(CCO)	118.0287	1.208	17	118.0287	1.459	17	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCu)(O)	C(NCuCH)(COO)(H)2	O(CCO)	C(CHHN)(OCu)(O)	C(NCuCH)(COO)(H)2	O(CCO)	117.7363	1.424	3	117.7363	2.029	3	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCu)(O)	C(NCuHH)(COO)(H)2	O(CCO)	C(CHHN)(OCu)(O)	C(NCuHH)(COO)(H)2	O(CCO)	118.1630	0.000	1	118.1630	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OFe)(O)	C(NFeCC)(COO)(H)2	O(CCO)	C(CHHN)(OFe)(O)	C(NFeCC)(COO)(H)2	O(CCO)	119.0321	1.274	70	119.0321	1.622	70	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OFe)(O)	C(NFeCH)(COO)(H)2	O(CCO)	C(CHHN)(OFe)(O)	C(NFeCH)(COO)(H)2	O(CCO)	119.6090	0.000	1	119.6090	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NC3)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NC3)(COO)(H)2	O(CCO)	126.1607	0.634	15	126.1607	0.403	15	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NCCH)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NCCH)(COO)(H)2	O(CCO)	122.7615	1.375	26	122.7615	1.889	26	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NCHH)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NCHH)(COO)(H)2	O(CCO)	123.0634	1.487	16	123.0634	2.212	16	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NC[6]CH)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NC[6]CH)(COO)(H)2	O(CCO)	122.4367	0.909	3	122.4367	0.826	3	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NC[6]HH)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NC[6]HH)(COO)(H)2	O(CCO)	124.6230	0.751	3	124.6230	0.563	3	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NC[6a]CH)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NC[6a]CH)(COO)(H)2	O(CCO)	123.8035	1.232	2	123.8035	1.519	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NCuCC)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NCuCC)(COO)(H)2	O(CCO)	125.8735	0.692	2	125.8735	0.479	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NH3)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NH3)(COO)(H)2	O(CCO)	122.0189	0.678	21	122.0189	0.460	21	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NMnCC)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NMnCC)(COO)(H)2	O(CCO)	123.8470	0.000	1	123.8470	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NMoCC)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NMoCC)(COO)(H)2	O(CCO)	126.3550	2.373	3	126.3550	5.630	3	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NNiCC)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NNiCC)(COO)(H)2	O(CCO)	124.4583	1.270	3	124.4583	1.612	3	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NPdCC)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NPdCC)(COO)(H)2	O(CCO)	125.6975	0.354	2	125.6975	0.126	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NPtCC)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NPtCC)(COO)(H)2	O(CCO)	126.4890	2.130	2	126.4890	4.536	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NReCH)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NReCH)(COO)(H)2	O(CCO)	123.0460	0.000	1	123.0460	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OH)(O)	C(NTcCC)(COO)(H)2	O(CCO)	C(CHHN)(OH)(O)	C(NTcCC)(COO)(H)2	O(CCO)	126.3057	0.609	3	126.3057	0.370	3	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OIr)(O)	C(NIrHH)(COO)(H)2	O(CCO)	C(CHHN)(OIr)(O)	C(NIrHH)(COO)(H)2	O(CCO)	119.6346	0.784	8	119.6346	0.615	8	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OMg)(O)	C(NH3)(COO)(H)2	O(CCO)	C(CHHN)(OMg)(O)	C(NH3)(COO)(H)2	O(CCO)	116.2790	0.000	1	116.2790	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OMg)(O)	C(NMgCC)(COO)(H)2	O(CCO)	C(CHHN)(OMg)(O)	C(NMgCC)(COO)(H)2	O(CCO)	117.9750	0.856	4	117.9750	0.732	4	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OMn)(O)	C(NMnCC)(COO)(H)2	O(CCO)	C(CHHN)(OMn)(O)	C(NMnCC)(COO)(H)2	O(CCO)	116.9229	0.569	12	116.9229	0.324	12	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OMn)(O)	C(NMnCH)(COO)(H)2	O(CCO)	C(CHHN)(OMn)(O)	C(NMnCH)(COO)(H)2	O(CCO)	116.2645	0.120	2	116.2645	0.014	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OMo)(O)	C(NMoCC)(COO)(H)2	O(CCO)	C(CHHN)(OMo)(O)	C(NMoCC)(COO)(H)2	O(CCO)	119.8239	2.089	11	119.8239	4.365	11	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OMo)(O)	C(NMoCH)(COO)(H)2	O(CCO)	C(CHHN)(OMo)(O)	C(NMoCH)(COO)(H)2	O(CCO)	119.0307	0.678	4	119.0307	0.460	4	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OMo)(O)	C(NMoHH)(COO)(H)2	O(CCO)	C(CHHN)(OMo)(O)	C(NMoHH)(COO)(H)2	O(CCO)	119.8182	1.687	5	119.8182	2.846	5	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(ONi)(O)	C(NC[6a]NiC)(COO)(H)2	O(CCO)	C(CHHN)(ONi)(O)	C(NC[6a]NiC)(COO)(H)2	O(CCO)	118.1430	0.076	2	118.1430	0.006	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(ONi)(O)	C(NNiCC)(COO)(H)2	O(CCO)	C(CHHN)(ONi)(O)	C(NNiCC)(COO)(H)2	O(CCO)	117.2533	1.149	34	117.2533	1.320	34	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(ONi)(O)	C(NNiCH)(COO)(H)2	O(CCO)	C(CHHN)(ONi)(O)	C(NNiCH)(COO)(H)2	O(CCO)	117.2306	1.044	5	117.2306	1.089	5	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(ONi)(O)	C(NNiHH)(COO)(H)2	O(CCO)	C(CHHN)(ONi)(O)	C(NNiHH)(COO)(H)2	O(CCO)	117.8750	0.498	5	117.8750	0.248	5	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OPd)(O)	C(NPdCC)(COO)(H)2	O(CCO)	C(CHHN)(OPd)(O)	C(NPdCC)(COO)(H)2	O(CCO)	120.7815	0.260	2	120.7815	0.067	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OPt)(O)	C(NPtCH)(COO)(H)2	O(CCO)	C(CHHN)(OPt)(O)	C(NPtCH)(COO)(H)2	O(CCO)	119.9933	0.869	3	119.9933	0.755	3	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OPt)(O)	C(NPtHH)(COO)(H)2	O(CCO)	C(CHHN)(OPt)(O)	C(NPtHH)(COO)(H)2	O(CCO)	119.0965	0.367	2	119.0965	0.135	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(ORe)(O)	C(NReCC)(COO)(H)2	O(CCO)	C(CHHN)(ORe)(O)	C(NReCC)(COO)(H)2	O(CCO)	118.3014	0.970	7	118.3014	0.941	7	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(ORe)(O)	C(NReCH)(COO)(H)2	O(CCO)	C(CHHN)(ORe)(O)	C(NReCH)(COO)(H)2	O(CCO)	119.9060	0.661	3	119.9060	0.437	3	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(ORe)(O)	C(NReHN)(COO)(H)2	O(CCO)	C(CHHN)(ORe)(O)	C(NReHN)(COO)(H)2	O(CCO)	118.8640	0.000	1	118.8640	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(ORh)(O)	C(NC[6a]RhH)(COO)(H)2	O(CCO)	C(CHHN)(ORh)(O)	C(NC[6a]RhH)(COO)(H)2	O(CCO)	118.3680	1.096	4	118.3680	1.201	4	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OSn)(O)	C(NSnCH)(COO)(H)2	O(CCO)	C(CHHN)(OSn)(O)	C(NSnCH)(COO)(H)2	O(CCO)	120.6190	0.000	1	120.6190	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OZn)(O)	C(NCHH)(COO)(H)2	O(CCO)	C(CHHN)(OZn)(O)	C(NCHH)(COO)(H)2	O(CCO)	119.6260	0.467	2	119.6260	0.218	2	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OZn)(O)	C(NH3)(COO)(H)2	O(CCO)	C(CHHN)(OZn)(O)	C(NH3)(COO)(H)2	O(CCO)	117.5210	0.000	1	117.5210	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OZn)(O)	C(NZnCC)(COO)(H)2	O(CCO)	C(CHHN)(OZn)(O)	C(NZnCC)(COO)(H)2	O(CCO)	116.0540	0.000	1	116.0540	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OZn)(O)	C(NZnCH)(COO)(H)2	O(CCO)	C(CHHN)(OZn)(O)	C(NZnCH)(COO)(H)2	O(CCO)	116.9570	0.000	1	116.9570	0.000	1	120.2317	8.467	441	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N[3x6]-4:C-3:H-1:H-1:	C-3:	C(CN[3x6]HH)(OD)(O)	C(N[3x6]C[6,6]3)(COO)(H)2	O(CCO)	C(CN[3x6]HH)(OD)(O)	C(N[3x6]C[6,6]3)(COO)(H)2	O(CCO)	124.9573	0.743	3	124.9573	0.552	3	124.9820	0.369	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N[3x6]-4:C-3:H-1:H-1:	C-3:	C(CN[3x6]HH)(OH)(O)	C(N[3x6]C[6,6]3)(COO)(H)2	O(CCO)	C(CN[3x6]HH)(OH)(O)	C(N[3x6]C[6,6]3)(COO)(H)2	O(CCO)	125.0067	0.608	3	125.0067	0.369	3	124.9820	0.369	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N[5]-4:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OH)(O)	C(N[5]C[5]2C)(COO)(H)2	O(CCO)	C(CN[5]HH)(OH)(O)	C(N[5]C[5]2C)(COO)(H)2	O(CCO)	124.5960	0.000	1	124.5960	0.000	1	124.5960	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2C)(COO)(H)2	O(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2C)(COO)(H)2	O(CCO)	127.1200	0.000	1	127.1200	0.000	1	120.1666	22.944	5	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OCo)(O)	C(N[6]C[6]2Co)(COO)(H)2	O(CCO)	C(CN[6]HH)(OCo)(O)	C(N[6]C[6]2Co)(COO)(H)2	O(CCO)	117.3520	0.000	1	117.3520	0.000	1	120.1666	22.944	5	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2H)(COO)(H)2	O(CCO)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2H)(COO)(H)2	O(CCO)	123.1820	0.000	1	123.1820	0.000	1	120.1666	22.944	5	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(ONi)(O)	C(N[6]C[6]2Ni)(COO)(H)2	O(CCO)	C(CN[6]HH)(ONi)(O)	C(N[6]C[6]2Ni)(COO)(H)2	O(CCO)	117.2300	0.000	1	117.2300	0.000	1	120.1666	22.944	5	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(OZn)(O)	C(N[6]C[6]2Zn)(COO)(H)2	O(CCO)	C(CN[6]HH)(OZn)(O)	C(N[6]C[6]2Zn)(COO)(H)2	O(CCO)	115.9490	0.000	1	115.9490	0.000	1	120.1666	22.944	5	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(OC)(O)	C(PC[6a]3)(COO)(H)2	O(CCO)	C(CHHP)(OC)(O)	C(PC[6a]3)(COO)(H)2	O(CCO)	124.3775	0.433	2	124.3775	0.188	2	122.3984	7.835	18	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(OC)(O)	C(PO3)(COO)(H)2	O(CCO)	C(CHHP)(OC)(O)	C(PO3)(COO)(H)2	O(CCO)	125.0020	0.000	1	125.0020	0.000	1	122.3984	7.835	18	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(OCu)(O)	C(PO3)(COO)(H)2	O(CCO)	C(CHHP)(OCu)(O)	C(PO3)(COO)(H)2	O(CCO)	115.4670	0.000	1	115.4670	0.000	1	122.3984	7.835	18	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(OH)(O)	C(PO3)(COO)(H)2	O(CCO)	C(CHHP)(OH)(O)	C(PO3)(COO)(H)2	O(CCO)	123.7598	0.503	10	123.7598	0.253	10	122.3984	7.835	18	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(OPd)(O)	C(PC[6a]2Pd)(COO)(H)2	O(CCO)	C(CHHP)(OPd)(O)	C(PC[6a]2Pd)(COO)(H)2	O(CCO)	119.0875	1.377	4	119.0875	1.896	4	122.3984	7.835	18	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(OC)(O)	C(SC[6a]OO)(COO)(H)2	O(CCO)	C(CHHS)(OC)(O)	C(SC[6a]OO)(COO)(H)2	O(CCO)	122.4095	0.100	2	122.4095	0.010	2	121.0871	5.972	7	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(OCo)(O)	C(SC[6a]OO)(COO)(H)2	O(CCO)	C(CHHS)(OCo)(O)	C(SC[6a]OO)(COO)(H)2	O(CCO)	116.9160	0.000	1	116.9160	0.000	1	121.0871	5.972	7	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:O-2:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(OH)(O)	C(SC[5]OO)(COO)(H)2	O(CCO)	C(CHHS)(OH)(O)	C(SC[5]OO)(COO)(H)2	O(CCO)	121.4688	2.187	4	121.4688	4.781	4	121.0871	5.972	7	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:S-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(SC)(O)	C(CCHH)(COS)(H)2	O(CCS)	C(CCHH)(SC)(O)	C(CCHH)(COS)(H)2	O(CCS)	123.4754	0.460	5	123.4754	0.212	5	123.4397	0.177	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:S-2:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(SC)(O)	C(CC[6a]CH)(COS)(H)2	O(CCS)	C(CCHH)(SC)(O)	C(CC[6a]CH)(COS)(H)2	O(CCS)	123.2610	0.000	1	123.2610	0.000	1	123.4397	0.177	6	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:S-2:O-1:	C[5]-4:C-3:Br-1:H-1:	C-3:	C(CC[5]BrH)(SC[6a])(O)	C(C[5]C[5]O[5]H)(COS)(Br)(H)	O(CCS)	C(CC[5]BrH)(SC[6a])(O)	C(C[5]C[5]O[5]H)(COS)(Br)(H)	O(CCS)	123.2350	0.000	1	123.2350	0.000	1	123.2350	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:S-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(SC[5,6])(O)	C(C[5]C[5]O[5]C)(COS)(H)2	O(CCS)	C(CC[5]HH)(SC[5,6])(O)	C(C[5]C[5]O[5]C)(COS)(H)2	O(CCS)	122.3740	0.000	1	122.3740	0.000	1	123.8580	4.405	2	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:S-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(SC[6a])(O)	C(C[5]C[5,6a]C[5]C)(COS)(H)2	O(CCS)	C(CC[5]HH)(SC[6a])(O)	C(C[5]C[5,6a]C[5]C)(COS)(H)2	O(CCS)	125.3420	0.000	1	125.3420	0.000	1	123.8580	4.405	2	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:S-2:O-1:	C[6]-4:C-3:Cl-1:Cl-1:	C-3:	C(CC[6]Cl2)(SC)(O)	C(C[6]C[6,6a]C[6]H)(COS)(Cl)2	O(CCS)	C(CC[6]Cl2)(SC)(O)	C(C[6]C[6,6a]C[6]H)(COS)(Cl)2	O(CCS)	118.8390	0.000	1	118.8390	0.000	1	118.8390	0.000	1	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:S-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(SC)(O)	C(C[6]C[6]O[6]H)(COS)(H)2	O(CCS)	C(CC[6]HH)(SC)(O)	C(C[6]C[6]O[6]H)(COS)(H)2	O(CCS)	124.4890	0.000	1	124.4890	0.000	1	124.4600	0.002	2	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:	C-4:S-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(SC[6a])(O)	C(C[6]N[5a,6]C[6]H)(COS)(H)2	O(CCS)	C(CC[6]HH)(SC[6a])(O)	C(C[6]N[5a,6]C[6]H)(COS)(H)2	O(CCS)	124.4310	0.000	1	124.4310	0.000	1	124.4600	0.002	2	123.4534	6.423	3249	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:N-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NC)(H)	O(CCN)	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NC)(H)	O(CCN)	122.9170	0.000	1	122.9170	0.000	1	121.9380	0.752	3	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:N-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NN)(O)	C(CCCH)(CNO)(NS)(H)	O(CCN)	C(CCHN)(NN)(O)	C(CCCH)(CNO)(NS)(H)	O(CCN)	121.2670	0.000	1	121.2670	0.000	1	121.9380	0.752	3	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:N-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NN)(O)	C(CH3)(CNO)(NS)(H)	O(CCN)	C(CCHN)(NN)(O)	C(CH3)(CNO)(NS)(H)	O(CCN)	121.6300	0.000	1	121.6300	0.000	1	121.9380	0.752	3	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:N-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NC)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NC)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	120.0140	0.000	1	120.0140	0.000	1	119.9780	0.003	2	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:N-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NC)(O)	C(CH3)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NC)(O)	C(CH3)(CNO)(OH)(H)	O(CCN)	119.9420	0.000	1	119.9420	0.000	1	119.9780	0.003	2	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-2:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)(CN)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)(CN)(H)	O(CCO)	124.8140	0.000	1	124.8140	0.000	1	124.8140	0.000	1	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CBrHH)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CBrHH)(COO)(NC)(H)	O(CCO)	123.8690	0.000	1	123.8690	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC3)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC3)(COO)(NC)(H)	O(CCO)	125.9100	0.000	1	125.9100	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NC)(H)	O(CCO)	123.8580	0.000	1	123.8580	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCO)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NC)(H)	O(CCO)	125.0310	0.000	1	125.0310	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NC)(H)	O(CCO)	124.3837	0.702	3	124.3837	0.493	3	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NP)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NP)(H)	O(CCO)	123.1500	0.000	1	123.1500	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5]CH)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5]CH)(COO)(NC)(H)	O(CCO)	122.3680	0.000	1	122.3680	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NC)(H)	O(CCO)	125.7160	0.000	1	125.7160	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5a]CH)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5a]CH)(COO)(NC)(H)	O(CCO)	125.8000	0.000	1	125.8000	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5a]C[6a]H)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5a]C[6a]H)(COO)(NC)(H)	O(CCO)	123.0880	0.000	1	123.0880	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NC)(H)	O(CCO)	124.4300	0.000	1	124.4300	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NS)(H)	O(CCO)	124.3200	0.000	1	124.3200	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NC)(H)	O(CCO)	124.9227	1.377	3	124.9227	1.895	3	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NC)(H)	O(CCO)	123.2862	2.906	6	123.2862	8.447	6	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NC)(H)	O(CCO)	126.5205	1.001	2	126.5205	1.001	2	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NP)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NP)(H)	O(CCO)	125.3137	0.742	3	125.3137	0.550	3	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCHH)(COO)(NS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCHH)(COO)(NS)(H)	O(CCO)	124.4390	0.000	1	124.4390	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NS)(H)	O(CCO)	123.4000	0.000	1	123.4000	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OH)(O)	C(CH3)(COO)(NC)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CH3)(COO)(NC)(H)	O(CCO)	121.3640	0.249	3	121.3640	0.062	3	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OH)(O)	C(CHHO)(COO)(NS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CHHO)(COO)(NS)(H)	O(CCO)	125.1060	0.000	1	125.1060	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OH)(O)	C(CHHS)(COO)(NC)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CHHS)(COO)(NC)(H)	O(CCO)	123.0760	1.639	2	123.0760	2.687	2	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(OSn)(O)	C(CCHH)(COO)(NC)(H)	O(CCO)	C(CCHN)(OSn)(O)	C(CCHH)(COO)(NC)(H)	O(CCO)	118.5320	0.000	1	118.5320	0.000	1	123.9427	4.039	37	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCCH)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCCH)(COO)(OH)(H)	O(CCO)	124.5425	0.262	2	124.5425	0.069	2	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCCO)(COO)(OC)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCCO)(COO)(OC)(H)	O(CCO)	123.7840	0.000	1	123.7840	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCCO)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCCO)(COO)(OH)(H)	O(CCO)	122.8455	1.282	2	122.8455	1.643	2	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	O(CCO)	124.2760	1.883	3	124.2760	3.547	3	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OH)(H)	O(CCO)	124.7442	1.218	4	124.7442	1.484	4	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OS)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OS)(H)	O(CCO)	122.1030	0.000	1	122.1030	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OSi)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OSi)(H)	O(CCO)	124.2883	0.462	3	124.2883	0.214	3	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCHN)(COO)(OC)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OC)(H)	O(CCO)	121.2433	1.901	3	121.2433	3.613	3	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	O(CCO)	123.1765	0.954	6	123.1765	0.910	6	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	O(CCO)	122.6265	1.721	4	122.6265	2.962	4	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OH)(H)	O(CCO)	122.8567	0.140	3	122.8567	0.020	3	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OS)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OS)(H)	O(CCO)	122.3460	3.954	2	122.3460	15.635	2	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CC[5]HN)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CC[5]HN)(COO)(OH)(H)	O(CCO)	122.0570	0.750	5	122.0570	0.563	5	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CC[5a]HH)(COO)(OS)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CC[5a]HH)(COO)(OS)(H)	O(CCO)	126.2200	0.000	1	126.2200	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CCO)	123.4057	2.425	3	123.4057	5.882	3	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OC)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OC)(H)	O(CCO)	125.4450	0.000	1	125.4450	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OH)(H)	O(CCO)	122.9850	0.797	3	122.9850	0.635	3	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OSi)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OSi)(H)	O(CCO)	121.7015	0.112	2	121.7015	0.013	2	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CC[6a]HO)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HO)(COO)(OH)(H)	O(CCO)	124.8870	0.000	1	124.8870	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CC[6a]N[5a]H)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CC[6a]N[5a]H)(COO)(OH)(H)	O(CCO)	123.9050	0.000	1	123.9050	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CCl3)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CCl3)(COO)(OH)(H)	O(CCO)	122.3590	0.025	2	122.3590	0.001	2	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CF3)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CF3)(COO)(OH)(H)	O(CCO)	122.8540	0.959	9	122.8540	0.919	9	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CFFH)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CFFH)(COO)(OH)(H)	O(CCO)	124.5680	0.000	1	124.5680	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OC)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OC)(H)	O(CCO)	124.2178	1.831	15	124.2178	3.351	15	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OH)(H)	O(CCO)	124.5430	1.192	4	124.5430	1.422	4	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OS)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OS)(H)	O(CCO)	125.8850	0.000	1	125.8850	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OSn)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OSn)(H)	O(CCO)	123.4570	0.000	1	123.4570	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CHHS)(COO)(OH)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CHHS)(COO)(OH)(H)	O(CCO)	125.1517	0.990	3	125.1517	0.981	3	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OC)(O)	C(CN[5]CH)(COO)(OSi)(H)	O(CCO)	C(CCHO)(OC)(O)	C(CN[5]CH)(COO)(OSi)(H)	O(CCO)	125.1210	0.000	1	125.1210	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(CC3)(COO)(OH)(H)	O(CCO)	C(CCHO)(OH)(O)	C(CC3)(COO)(OH)(H)	O(CCO)	123.1915	0.107	2	123.1915	0.011	2	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(CCHH)(COO)(OH)(H)	O(CCO)	C(CCHO)(OH)(O)	C(CCHH)(COO)(OH)(H)	O(CCO)	122.5363	1.472	12	122.5363	2.168	12	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(CCHO)(COO)(OC)(H)	O(CCO)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OC)(H)	O(CCO)	121.5278	2.592	23	121.5278	6.719	23	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(CCHO)(COO)(OH)(H)	O(CCO)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OH)(H)	O(CCO)	122.2051	1.519	271	122.2051	2.307	271	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CCO)	C(CCHO)(OH)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CCO)	122.8571	0.482	7	122.8571	0.232	7	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(CC[6a]N[6a]H)(COO)(OH)(H)	O(CCO)	C(CCHO)(OH)(O)	C(CC[6a]N[6a]H)(COO)(OH)(H)	O(CCO)	123.8390	0.000	1	123.8390	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(CF3)(COO)(OH)(H)	O(CCO)	C(CCHO)(OH)(O)	C(CF3)(COO)(OH)(H)	O(CCO)	121.7600	0.000	1	121.7600	0.000	1	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(CH3)(COO)(OC)(H)	O(CCO)	C(CCHO)(OH)(O)	C(CH3)(COO)(OC)(H)	O(CCO)	123.2938	1.391	5	123.2938	1.934	5	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(CH3)(COO)(OH)(H)	O(CCO)	C(CCHO)(OH)(O)	C(CH3)(COO)(OH)(H)	O(CCO)	124.4518	1.820	9	124.4518	3.313	9	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(O)	C(CHHS)(COO)(OH)(H)	O(CCO)	C(CCHO)(OH)(O)	C(CHHS)(COO)(OH)(H)	O(CCO)	124.3753	0.754	3	124.3753	0.569	3	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OMn)(O)	C(CCHH)(COO)(OMn)(H)	O(CCO)	C(CCHO)(OMn)(O)	C(CCHH)(COO)(OMn)(H)	O(CCO)	116.4265	2.954	2	116.4265	8.724	2	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OPt)(O)	C(CCHO)(COO)(OPt)(H)	O(CCO)	C(CCHO)(OPt)(O)	C(CCHO)(COO)(OPt)(H)	O(CCO)	121.4160	0.843	7	121.4160	0.710	7	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OSb)(O)	C(CCHO)(COO)(OSb)(H)	O(CCO)	C(CCHO)(OSb)(O)	C(CCHO)(COO)(OSb)(H)	O(CCO)	119.7830	0.925	6	119.7830	0.856	6	122.4664	3.206	437	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:S-2:F-1:	C-3:	C(CCFS)(OC)(O)	C(CC[6a]HH)(COO)(SN)(F)	O(CCO)	C(CCFS)(OC)(O)	C(CC[6a]HH)(COO)(SN)(F)	O(CCO)	125.0650	0.000	1	125.0650	0.000	1	125.0650	0.000	1	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:S-2:H-1:	C-3:	C(CCHS)(OC)(O)	C(CCHH)(COO)(SC)(H)	O(CCO)	C(CCHS)(OC)(O)	C(CCHH)(COO)(SC)(H)	O(CCO)	124.4633	0.885	3	124.4633	0.784	3	124.3884	0.698	5	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:S-2:H-1:	C-3:	C(CCHS)(OC)(O)	C(CC[6a]HH)(COO)(SC)(H)	O(CCO)	C(CCHS)(OC)(O)	C(CC[6a]HH)(COO)(SC)(H)	O(CCO)	125.0450	0.000	1	125.0450	0.000	1	124.3884	0.698	5	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C-4:C-3:S-2:H-1:	C-3:	C(CCHS)(OH)(O)	C(CH3)(COO)(SC)(H)	O(CCO)	C(CCHS)(OH)(O)	C(CH3)(COO)(SC)(H)	O(CCO)	123.5070	0.000	1	123.5070	0.000	1	124.3884	0.698	5	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[3,6]-4:C-3:O-2:H-1:	C-3:	C(CC[3,6]HO)(OC)(O)	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	O(CCO)	C(CC[3,6]HO)(OC)(O)	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	O(CCO)	124.2700	0.000	1	124.2700	0.000	1	124.2700	0.000	1	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:N-2:H-1:	C-3:	C(CC[3]HN)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	O(CCO)	C(CC[3]HN)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	O(CCO)	124.7550	0.733	5	124.7550	0.537	5	124.7550	0.537	5	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:O-2:H-1:	C-3:	C(CC[3]HO)(OC)(O)	C(C[3]C[3]2H)(COO)(OH)(H)	O(CCO)	C(CC[3]HO)(OC)(O)	C(C[3]C[3]2H)(COO)(OH)(H)	O(CCO)	124.4230	0.000	1	124.4230	0.000	1	124.4105	0.000	2	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:O-2:H-1:	C-3:	C(CC[3]HO)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(OC)(H)	O(CCO)	C(CC[3]HO)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(OC)(H)	O(CCO)	124.3980	0.000	1	124.3980	0.000	1	124.4105	0.000	2	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[4]-4:C-3:O-2:H-1:	C-3:	C(CC[4]HO)(OC)(O)	C(C[4]C[4]2O)(COO)(OC)(H)	O(CCO)	C(CC[4]HO)(OC)(O)	C(C[4]C[4]2O)(COO)(OC)(H)	O(CCO)	124.6900	0.000	1	124.6900	0.000	1	124.6900	0.000	1	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5,6]-4:C-3:O-2:H-1:	C-3:	C(CC[5,6]HO)(OC)(O)	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	O(CCO)	C(CC[5,6]HO)(OC)(O)	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	O(CCO)	122.7160	0.000	1	122.7160	0.000	1	124.1750	4.257	2	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5,6]-4:C-3:O-2:H-1:	C-3:	C(CC[5,6]HO)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	O(CCO)	C(CC[5,6]HO)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	O(CCO)	125.6340	0.000	1	125.6340	0.000	1	124.1750	4.257	2	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-2:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(CN)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(CN)(H)	O(CCO)	123.4970	0.000	1	123.4970	0.000	1	123.4970	0.000	1	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:N-2:H-1:	C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	O(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	O(CCO)	123.0780	1.232	2	123.0780	1.517	2	123.7767	2.223	3	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:N-2:H-1:	C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(NN)(H)	O(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(NN)(H)	O(CCO)	125.1740	0.000	1	125.1740	0.000	1	123.7767	2.223	3	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	O(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	O(CCO)	122.7160	0.817	2	122.7160	0.668	2	123.3928	2.357	18	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	O(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	O(CCO)	122.2660	0.238	2	122.2660	0.056	2	123.3928	2.357	18	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2H)(COO)(OSi)(H)	O(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2H)(COO)(OSi)(H)	O(CCO)	126.4270	0.000	1	126.4270	0.000	1	123.3928	2.357	18	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2O)(COO)(OH)(H)	O(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2O)(COO)(OH)(H)	O(CCO)	123.7755	0.252	2	123.7755	0.064	2	123.3928	2.357	18	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(OH)(H)	O(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(OH)(H)	O(CCO)	123.6890	0.953	3	123.6890	0.908	3	123.3928	2.357	18	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(CCO)	121.3607	0.450	3	121.3607	0.202	3	123.3928	2.357	18	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OC)(O)	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	O(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	O(CCO)	123.8930	0.000	1	123.8930	0.000	1	123.3928	2.357	18	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OC[6a])(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(CCO)	C(CC[5]HO)(OC[6a])(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(CCO)	125.0350	1.758	2	125.0350	3.090	2	123.3928	2.357	18	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OH)(O)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	O(CCO)	C(CC[5]HO)(OH)(O)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	O(CCO)	123.0200	0.000	1	123.0200	0.000	1	123.3928	2.357	18	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(CCO)	C(CC[5]HO)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(CCO)	124.9970	0.000	1	124.9970	0.000	1	123.3928	2.357	18	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-2:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)(CN)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)(CN)(H)	O(CCO)	124.7090	0.000	1	124.7090	0.000	1	124.7090	0.000	1	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:N-2:H-1:	C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6,6a]C[6]O)(COO)(NC)(H)	O(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6,6a]C[6]O)(COO)(NC)(H)	O(CCO)	125.0830	0.000	1	125.0830	0.000	1	125.0830	0.000	1	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[5,6]C[6]O)(COO)(OH)(H)	O(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[5,6]C[6]O)(COO)(OH)(H)	O(CCO)	125.0770	0.000	1	125.0770	0.000	1	123.9665	1.453	12	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[5,6]N[6]H)(COO)(OH)(H)	O(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[5,6]N[6]H)(COO)(OH)(H)	O(CCO)	123.2460	0.000	1	123.2460	0.000	1	123.9665	1.453	12	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[5a,6]C[6]H)(COO)(OH)(H)	O(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[5a,6]C[6]H)(COO)(OH)(H)	O(CCO)	124.7790	0.000	1	124.7790	0.000	1	123.9665	1.453	12	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]C)(COO)(OH)(H)	O(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]C)(COO)(OH)(H)	O(CCO)	124.9180	0.000	1	124.9180	0.000	1	123.9665	1.453	12	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(OC)(H)	O(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(OC)(H)	O(CCO)	122.2715	0.230	2	122.2715	0.053	2	123.9665	1.453	12	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(OH)(H)	O(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(OH)(H)	O(CCO)	123.4157	0.951	3	123.4157	0.905	3	123.9665	1.453	12	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6]2H)(COO)(OC)(H)	O(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6]2H)(COO)(OC)(H)	O(CCO)	124.2940	0.000	1	124.2940	0.000	1	123.9665	1.453	12	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6]2H)(COO)(OSi)(H)	O(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6]2H)(COO)(OSi)(H)	O(CCO)	125.8630	0.000	1	125.8630	0.000	1	123.9665	1.453	12	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6]O[6]C)(COO)(OS)(H)	O(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6]O[6]C)(COO)(OS)(H)	O(CCO)	124.6310	0.000	1	124.6310	0.000	1	123.9665	1.453	12	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:O-2:O-1:	P[6]-4:C-3:O-2:H-1:	C-3:	C(CP[6]HO)(OC)(O)	C(P[6]O[6]2O)(COO)(OH)(H)	O(CCO)	C(CP[6]HO)(OC)(O)	C(P[6]O[6]2O)(COO)(OH)(H)	O(CCO)	123.8097	0.942	3	123.8097	0.888	3	123.8097	0.888	3	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:	C-4:S-2:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(SC)(O)	C(CC[6a]HO)(COS)(OC)(H)	O(CCS)	C(CCHO)(SC)(O)	C(CC[6a]HO)(COS)(OC)(H)	O(CCS)	124.4960	0.000	1	124.4960	0.000	1	124.4960	0.000	1	122.7195	3.403	537	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-2:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[5a]HH)(COO)(CC)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[5a]HH)(COO)(CC)(OH)	O(CCO)	124.3600	0.000	1	124.3600	0.000	1	120.2968	19.949	4	121.4212	15.004	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-2:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]HN)(COO)(CN)(OC)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HN)(COO)(CN)(OC)	O(CCO)	119.9120	0.000	1	119.9120	0.000	1	120.2968	19.949	4	121.4212	15.004	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-2:O-2:	C-3:	C(CCCO)(OH)(O)	C(CCHH)(COO)(CN)(OC)	O(CCO)	C(CCCO)(OH)(O)	C(CCHH)(COO)(CN)(OC)	O(CCO)	122.7250	0.000	1	122.7250	0.000	1	120.2968	19.949	4	121.4212	15.004	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-2:O-2:	C-3:	C(CCCO)(OH)(O)	C(CF3)(COO)(CC)(OH)	O(CCO)	C(CCCO)(OH)(O)	C(CF3)(COO)(CC)(OH)	O(CCO)	114.1900	0.000	1	114.1900	0.000	1	120.2968	19.949	4	121.4212	15.004	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:O-2:	C-3:	C(CC[5]OO)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(OH)2	O(CCO)	C(CC[5]OO)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(OH)2	O(CCO)	123.6560	0.000	1	123.6560	0.000	1	123.6560	0.000	1	121.4212	15.004	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	3:	C-4:O-2:O-1:	Si-4:C-3:O-2:S-2:	C-3:	C(CSiOS)(OC)(O)	C(SiC[6a]2C)(COO)(OH)(SC)	O(CCO)	C(CSiOS)(OC)(O)	C(SiC[6a]2C)(COO)(OH)(SC)	O(CCO)	123.6840	0.000	1	123.6840	0.000	1	123.6840	0.000	1	121.4212	15.004	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCC)(H)	O(CCN)	121.8280	0.000	1	121.8280	0.000	1	120.7906	1.604	9	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	121.9030	0.834	2	121.9030	0.696	2	120.7906	1.604	9	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NHH)(H)	O(CCN)	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NHH)(H)	O(CCN)	121.5160	0.000	1	121.5160	0.000	1	120.7906	1.604	9	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NC)(O)	C(CCHO)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NC)(O)	C(CCHO)(CNO)(NCH)(H)	O(CCN)	119.5010	0.000	1	119.5010	0.000	1	120.7906	1.604	9	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NC)(O)	C(CC[5a]CC)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NC)(O)	C(CC[5a]CC)(CNO)(NCH)(H)	O(CCN)	120.7900	0.000	1	120.7900	0.000	1	120.7906	1.604	9	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	119.1690	0.918	2	119.1690	0.842	2	120.7906	1.604	9	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NC)(O)	C(CH3)(CNO)(NHH)(H)	O(CCN)	C(CCHN)(NC)(O)	C(CH3)(CNO)(NHH)(H)	O(CCN)	121.3360	0.000	1	121.3360	0.000	1	120.7906	1.604	9	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:N-2:O-1:	N-4:C-3:C-3:H-1:	C-3:	C(CCHN)(NC)(O)	C(NH3)(CNO)2(H)	O(CCN)	C(CCHN)(NC)(O)	C(NH3)(CNO)2(H)	O(CCN)	119.8560	0.750	2	119.8560	0.562	2	119.8560	0.562	2	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:Cl-1:	C-3:	C(CClCC)(OC)(O)	C(CCHH)(COO)2(Cl)	O(CCO)	C(CClCC)(OC)(O)	C(CCHH)(COO)2(Cl)	O(CCO)	125.0907	1.517	4	125.0907	2.301	4	125.0907	2.301	4	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:F-1:	C-3:	C(CCCF)(OC)(O)	C(CCHH)(COO)2(F)	O(CCO)	C(CCCF)(OC)(O)	C(CCHH)(COO)2(F)	O(CCO)	122.7283	0.340	4	122.7283	0.116	4	123.1391	0.384	13	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:F-1:	C-3:	C(CCCF)(OC)(O)	C(CC[6a]CH)(COO)2(F)	O(CCO)	C(CCCF)(OC)(O)	C(CC[6a]CH)(COO)2(F)	O(CCO)	123.4810	0.457	8	123.4810	0.209	8	123.1391	0.384	13	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:F-1:	C-3:	C(CCCF)(OC)(O)	C(CH3)(CCO)(COO)(F)	O(CCO)	C(CCCF)(OC)(O)	C(CH3)(CCO)(COO)(F)	O(CCO)	122.0470	0.000	1	122.0470	0.000	1	123.1391	0.384	13	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC3)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC3)(COO)2(H)	O(CCO)	126.1140	0.530	2	126.1140	0.281	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	O(CCO)	125.0749	0.724	16	125.0749	0.523	16	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCCO)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCCO)(COO)2(H)	O(CCO)	124.0455	1.313	2	124.0455	1.724	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHH)(CCC)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CCC)(COO)(H)	O(CCO)	124.2440	0.000	1	124.2440	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHH)(CCH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CCH)(COO)(H)	O(CCO)	125.1940	0.000	1	125.1940	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHH)(COO)2(H)	O(CCO)	124.9558	0.902	10	124.9558	0.813	10	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHN)(CCH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CCH)(COO)(H)	O(CCO)	124.4305	0.738	2	124.4305	0.544	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHN)(CCO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CCO)(COO)(H)	O(CCO)	124.5963	0.137	3	124.5963	0.019	3	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHN)(CNO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CNO)(COO)(H)	O(CCO)	124.8790	0.000	1	124.8790	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHN)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHN)(COO)2(H)	O(CCO)	123.0542	0.713	4	123.0542	0.508	4	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHP)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHP)(COO)2(H)	O(CCO)	125.2235	1.713	2	125.2235	2.935	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	O(CCO)	124.9454	1.464	8	124.9454	2.142	8	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5]HH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5]HH)(COO)2(H)	O(CCO)	123.8173	2.285	4	123.8173	5.222	4	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5]HO)(CCH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5]HO)(CCH)(COO)(H)	O(CCO)	124.0700	0.000	1	124.0700	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCO)(COO)(H)	O(CCO)	125.0583	0.532	3	125.0583	0.283	3	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5a]CH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5a]CH)(COO)2(H)	O(CCO)	123.8456	1.040	10	123.8456	1.081	10	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	O(CCO)	124.2838	1.404	12	124.2838	1.972	12	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5a]HH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5a]HH)(COO)2(H)	O(CCO)	123.7590	1.079	2	123.7590	1.164	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6,6]HH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6,6]HH)(COO)2(H)	O(CCO)	125.3280	1.187	2	125.3280	1.408	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6]CH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6]CH)(COO)2(H)	O(CCO)	125.0184	0.745	8	125.0184	0.554	8	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6]HH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6]HH)(COO)2(H)	O(CCO)	124.9097	0.754	6	124.9097	0.569	6	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]2C)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]2C)(COO)2(H)	O(CCO)	125.5915	1.365	2	125.5915	1.864	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCC)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCC)(COO)(H)	O(CCO)	124.2860	0.000	1	124.2860	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCO)(COO)(H)	O(CCO)	125.9960	0.000	1	125.9960	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[5]N)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[5]N)(COO)(H)	O(CCO)	124.7820	0.000	1	124.7820	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	O(CCO)	124.6400	0.584	2	124.6400	0.341	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	O(CCO)	125.3283	0.839	12	125.3283	0.704	12	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(H)	O(CCO)	124.8800	0.619	3	124.8800	0.384	3	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]C[5]H)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]C[5]H)(COO)2(H)	O(CCO)	124.4008	1.141	4	124.4008	1.303	4	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCH)(COO)(H)	O(CCO)	123.9760	0.000	1	123.9760	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(H)	O(CCO)	125.8540	0.000	1	125.8540	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)	124.5634	0.831	8	124.5634	0.690	8	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HN)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HN)(COO)2(H)	O(CCO)	124.6672	0.778	6	124.6672	0.605	6	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(H)	O(CCO)	124.7630	0.164	2	124.7630	0.027	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCO)(COO)(H)	O(CCO)	122.7700	0.000	1	122.7700	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HP)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HP)(COO)2(H)	O(CCO)	124.4676	1.042	8	124.4676	1.086	8	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HS)(CNO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HS)(CNO)(COO)(H)	O(CCO)	124.2210	0.000	1	124.2210	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]N[5]H)(CCC)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]N[5]H)(CCC)(COO)(H)	O(CCO)	125.2343	1.372	3	125.2343	1.883	3	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(H)	O(CCO)	124.2298	0.282	6	124.2298	0.080	6	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]N[6]H)(COO)2(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]N[6]H)(COO)2(H)	O(CCO)	124.5060	0.778	2	124.5060	0.605	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CH3)(CCO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CH3)(CCO)(COO)(H)	O(CCO)	124.8340	1.708	2	124.8340	2.919	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CH3)(CNO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CH3)(CNO)(COO)(H)	O(CCO)	125.2110	0.000	1	125.2110	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CN[6a]HH)(CCC)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CN[6a]HH)(CCC)(COO)(H)	O(CCO)	125.3700	0.000	1	125.3700	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OCu)(O)	C(CCHH)(COO)2(H)	O(CCO)	C(CCCH)(OCu)(O)	C(CCHH)(COO)2(H)	O(CCO)	118.1180	1.175	2	118.1180	1.381	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OCu)(O)	C(CC[5a]2H)(COO)2(H)	O(CCO)	C(CCCH)(OCu)(O)	C(CC[5a]2H)(COO)2(H)	O(CCO)	120.0160	0.000	1	120.0160	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OCu)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)	C(CCCH)(OCu)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)	117.5745	0.129	2	117.5745	0.017	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OCu)(O)	C(CH3)(COO)2(H)	O(CCO)	C(CCCH)(OCu)(O)	C(CH3)(COO)2(H)	O(CCO)	120.2475	0.258	2	120.2475	0.067	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CCHH)(COO)2(H)	O(CCO)	C(CCCH)(OH)(O)	C(CCHH)(COO)2(H)	O(CCO)	122.5720	0.774	6	122.5720	0.600	6	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CC[6]CH)(CNO)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CC[6]CH)(CNO)(COO)(H)	O(CCO)	123.3260	0.000	1	123.3260	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	O(CCO)	124.3680	0.000	1	124.3680	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)	C(CCCH)(OH)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)	121.3110	0.000	1	121.3110	0.000	1	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OMn)(O)	C(CCCH)(COO)2(H)	O(CCO)	C(CCCH)(OMn)(O)	C(CCCH)(COO)2(H)	O(CCO)	120.0990	0.103	2	120.0990	0.011	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OMn)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)	C(CCCH)(OMn)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)	118.7775	0.961	2	118.7775	0.923	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OPt)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)	C(CCCH)(OPt)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)	120.2600	0.933	2	120.2600	0.871	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(OZn)(O)	C(CCHH)(COO)2(H)	O(CCO)	C(CCCH)(OZn)(O)	C(CCHH)(COO)2(H)	O(CCO)	118.9340	0.754	2	118.9340	0.568	2	124.1635	3.372	193	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:F-1:	C-3:	C(CCFN)(OC)(O)	C(CC[6a]CH)(COO)(NOO)(F)	O(CCO)	C(CCFN)(OC)(O)	C(CC[6a]CH)(COO)(NOO)(F)	O(CCO)	123.0810	0.000	1	123.0810	0.000	1	123.0810	0.000	1	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CAsHH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CAsHH)(COO)(NCH)(H)	O(CCO)	125.3810	0.000	1	125.3810	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC3)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC3)(COO)(NCH)(H)	O(CCO)	124.3360	2.386	2	124.3360	5.692	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC3)(COO)(NCN)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC3)(COO)(NCN)(H)	O(CCO)	126.4300	1.075	2	126.4300	1.155	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC3)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC3)(COO)(NHS)(H)	O(CCO)	125.1415	0.960	4	125.1415	0.921	4	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCC)(H)	O(CCO)	127.0450	0.000	1	127.0450	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CCO)	124.4480	1.821	69	124.4480	3.315	69	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCS)(H)	O(CCO)	126.0230	0.000	1	126.0230	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	O(CCO)	124.7576	1.296	8	124.7576	1.679	8	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCO)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NCC)(H)	O(CCO)	125.7520	0.000	1	125.7520	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCO)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NHS)(H)	O(CCO)	124.1870	1.234	4	124.1870	1.523	4	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCC)(H)	O(CCO)	124.8091	1.504	7	124.8091	2.264	7	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)	124.7162	1.342	100	124.7162	1.802	100	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCS)(H)	O(CCO)	124.8487	0.953	6	124.8487	0.909	6	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHP)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHP)(H)	O(CCO)	123.8050	1.270	2	123.8050	1.613	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHS)(H)	O(CCO)	124.1465	2.005	4	124.1465	4.020	4	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCH)(H)	O(CCO)	123.7266	1.884	5	123.7266	3.548	5	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCS)(H)	O(CCO)	124.6130	0.709	2	124.6130	0.502	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHO)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NHS)(H)	O(CCO)	122.5470	0.000	2	122.5470	0.000	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCOO)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCOO)(COO)(NCH)(H)	O(CCO)	124.6060	0.000	1	124.6060	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NCH)(H)	O(CCO)	124.6850	0.860	2	124.6850	0.739	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NHS)(H)	O(CCO)	124.1100	0.000	1	124.1100	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5]HO)(COO)(NOO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5]HO)(COO)(NOO)(H)	O(CCO)	124.9390	0.000	1	124.9390	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5a]CH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5a]CH)(COO)(NHS)(H)	O(CCO)	125.2930	0.000	1	125.2930	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	O(CCO)	124.0995	0.807	2	124.0995	0.651	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCC)(H)	O(CCO)	124.9680	2.428	2	124.9680	5.896	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CCO)	124.9939	0.932	28	124.9939	0.868	28	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5a]HO)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HO)(COO)(NCH)(H)	O(CCO)	121.6580	0.000	1	121.6580	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	O(CCO)	124.4387	0.658	10	124.4387	0.433	10	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NCH)(H)	O(CCO)	125.3530	0.000	1	125.3530	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NHH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NHH)(H)	O(CCO)	121.6870	0.000	1	121.6870	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCC)(H)	O(CCO)	124.2170	0.722	3	124.2170	0.522	3	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCH)(H)	O(CCO)	123.5800	0.730	2	123.5800	0.533	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NHH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NHH)(H)	O(CCO)	123.4480	0.000	1	123.4480	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]CO)(COO)(NHH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CO)(COO)(NHH)(H)	O(CCO)	124.6000	0.000	1	124.6000	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]ClH)(COO)(NHN)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]ClH)(COO)(NHN)(H)	O(CCO)	125.1370	3.203	2	125.1370	10.260	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]FH)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]FH)(COO)(NCC)(H)	O(CCO)	122.8248	1.103	5	122.8248	1.217	5	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCC)(H)	O(CCO)	124.2654	1.394	5	124.2654	1.942	5	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	124.5013	1.372	122	124.5013	1.883	122	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCO)(H)	O(CCO)	124.1405	1.003	2	124.1405	1.007	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCS)(H)	O(CCO)	124.9767	0.143	3	124.9767	0.020	3	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHH)(H)	O(CCO)	124.4573	0.439	3	124.4573	0.193	3	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHS)(H)	O(CCO)	124.4130	3.397	2	124.4130	11.539	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NCC)(H)	O(CCO)	123.2490	0.000	1	123.2490	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NCH)(H)	O(CCO)	123.6645	0.566	2	123.6645	0.321	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NOO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NOO)(H)	O(CCO)	124.0820	0.000	1	124.0820	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCC)(H)	O(CCO)	124.8550	0.000	1	124.8550	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCH)(H)	O(CCO)	124.4110	0.893	4	124.4110	0.798	4	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NHH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NHH)(H)	O(CCO)	125.0770	0.000	1	125.0770	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CCO)	124.8471	1.486	57	124.8471	2.207	57	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NHP)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NHP)(H)	O(CCO)	124.2041	1.040	11	124.2041	1.082	11	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NHS)(H)	O(CCO)	124.7467	1.096	4	124.7467	1.201	4	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NPP)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NPP)(H)	O(CCO)	126.9940	0.000	1	126.9940	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CHHI)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CHHI)(COO)(NCH)(H)	O(CCO)	124.2450	0.000	1	124.2450	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CHHO)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CHHO)(COO)(NCH)(H)	O(CCO)	124.7627	0.136	4	124.7627	0.019	4	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCC)(H)	O(CCO)	125.6870	0.000	1	125.6870	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCH)(H)	O(CCO)	124.5881	1.480	16	124.5881	2.191	16	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CN[5]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CN[5]HH)(COO)(NCH)(H)	O(CCO)	124.9780	0.000	1	124.9780	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CSeCH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CSeCH)(COO)(NCH)(H)	O(CCO)	124.9150	0.181	2	124.9150	0.033	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC3)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC3)(COO)(NCH)(H)	O(CCO)	122.9350	0.448	2	122.9350	0.201	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCC)(H)	O(CCO)	122.7456	1.411	5	122.7456	1.992	5	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCH)(H)	O(CCO)	123.0017	1.726	26	123.0017	2.978	26	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCCH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NHS)(H)	O(CCO)	122.7353	2.172	6	122.7353	4.720	6	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCC)(H)	O(CCO)	122.5590	0.270	2	122.5590	0.073	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)	123.4064	1.293	40	123.4064	1.672	40	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCS)(H)	O(CCO)	122.1670	0.000	1	122.1670	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCHH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCHH)(COO)(NHS)(H)	O(CCO)	122.7155	1.915	13	122.7155	3.669	13	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCHO)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCHO)(COO)(NCH)(H)	O(CCO)	124.7580	0.000	1	124.7580	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCHO)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCHO)(COO)(NHS)(H)	O(CCO)	124.4760	0.000	1	124.4760	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[5]HH)(COO)(NHH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[5]HH)(COO)(NHH)(H)	O(CCO)	118.0370	0.000	1	118.0370	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CCO)	122.8999	2.162	7	122.8999	4.674	7	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NHH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NHH)(H)	O(CCO)	116.9900	0.000	1	116.9900	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NHS)(H)	O(CCO)	124.4540	0.000	1	124.4540	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[6a]2H)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[6a]2H)(COO)(NCH)(H)	O(CCO)	122.6150	0.107	2	122.6150	0.012	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCC)(H)	O(CCO)	123.8237	0.753	3	123.8237	0.567	3	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	122.8864	1.514	34	122.8864	2.293	34	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NHS)(H)	O(CCO)	122.8650	1.143	3	122.8650	1.306	3	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CH3)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CH3)(COO)(NCC)(H)	O(CCO)	123.7960	0.386	2	123.7960	0.149	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CH3)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CH3)(COO)(NCH)(H)	O(CCO)	123.7151	1.274	18	123.7151	1.623	18	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CH3)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CH3)(COO)(NHS)(H)	O(CCO)	121.0926	1.977	5	121.0926	3.908	5	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CHHO)(COO)(NCC)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CHHO)(COO)(NCC)(H)	O(CCO)	113.7960	1.222	2	113.7960	1.493	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CHHO)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CHHO)(COO)(NCH)(H)	O(CCO)	123.8920	1.076	2	123.8920	1.158	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CHHO)(COO)(NHS)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CHHO)(COO)(NHS)(H)	O(CCO)	124.0830	0.000	1	124.0830	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CHHS)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CHHS)(COO)(NCH)(H)	O(CCO)	121.5880	2.093	10	121.5880	4.381	10	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OLi)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OLi)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)	118.4350	0.000	1	118.4350	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(ON)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(ON)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)	127.3610	0.000	1	127.3610	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CCHH)(COO)(NHS)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CCHH)(COO)(NHS)(H)	O(CCO)	115.8240	0.000	1	115.8240	0.000	1	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OSn)(O)	C(CCCH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OSn)(O)	C(CCCH)(COO)(NCH)(H)	O(CCO)	119.2925	0.647	2	119.2925	0.419	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OSn)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OSn)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)	121.7495	0.012	2	121.7495	0.000	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(OZn)(O)	C(CH3)(COO)(NCH)(H)	O(CCO)	C(CCHN)(OZn)(O)	C(CH3)(COO)(NCH)(H)	O(CCO)	116.9085	0.368	2	116.9085	0.136	2	124.0784	3.358	729	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]CH)(OC)(O)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCO)	C(CC[6a]CH)(OC)(O)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCO)	124.4123	0.221	3	124.4123	0.049	3	124.4123	0.049	3	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHH)(NPtC)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHH)(NPtC)(COO)(H)	O(CCO)	124.3540	0.000	1	124.3540	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5a]HH)(NC[5]S)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HH)(NC[5]S)(COO)(H)	O(CCO)	125.2820	0.000	1	125.2820	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	O(CCO)	124.1280	0.000	1	124.1280	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(CCO)	124.0085	0.598	2	124.0085	0.357	2	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NPdC)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NPdC)(COO)(H)	O(CCO)	123.3690	0.000	2	123.3690	0.000	2	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(CCCH)(NCuC)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(CCCH)(NCuC)(COO)(H)	O(CCO)	120.3827	2.482	3	120.3827	6.161	3	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(CCHH)(NCuC)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(CCHH)(NCuC)(COO)(H)	O(CCO)	118.7447	1.440	4	118.7447	2.074	4	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(CC[5a]HH)(NCuC)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(CC[5a]HH)(NCuC)(COO)(H)	O(CCO)	120.6610	0.000	1	120.6610	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(CC[6a]HH)(NCuC)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(CC[6a]HH)(NCuC)(COO)(H)	O(CCO)	118.5056	0.723	8	118.5056	0.523	8	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(CHHO)(NCuC)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(CHHO)(NCuC)(COO)(H)	O(CCO)	119.8517	1.574	3	119.8517	2.478	3	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OFe)(O)	C(CC[5]HH)(NFeC)(COO)(H)	O(CCO)	C(CCHN)(OFe)(O)	C(CC[5]HH)(NFeC)(COO)(H)	O(CCO)	121.0410	0.000	1	121.0410	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCCS)(NReC)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCCS)(NReC)(COO)(H)	O(CCO)	126.2390	0.000	1	126.2390	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(CCO)	123.4920	0.000	1	123.4920	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CCCH)(NNiC)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CCCH)(NNiC)(COO)(H)	O(CCO)	120.7862	1.269	4	120.7862	1.612	4	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CCCH)(NNiH)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CCCH)(NNiH)(COO)(H)	O(CCO)	118.4620	0.000	1	118.4620	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CCHH)(NNiC)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CCHH)(NNiC)(COO)(H)	O(CCO)	120.7160	0.686	7	120.7160	0.471	7	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CC[5a]C[6a]H)(NNiC)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CC[5a]C[6a]H)(NNiC)(COO)(H)	O(CCO)	121.7460	0.000	1	121.7460	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CC[5a]HH)(NNiC)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CC[5a]HH)(NNiC)(COO)(H)	O(CCO)	118.5820	1.291	2	118.5820	1.667	2	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CC[6]HH)(NNiC)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CC[6]HH)(NNiC)(COO)(H)	O(CCO)	121.9620	1.028	2	121.9620	1.057	2	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CC[6a]CH)(NNiC)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CC[6a]CH)(NNiC)(COO)(H)	O(CCO)	120.7455	1.172	2	120.7455	1.373	2	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CC[6a]HH)(NNiC)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CC[6a]HH)(NNiC)(COO)(H)	O(CCO)	118.8607	1.308	8	118.8607	1.712	8	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CC[6a]HN)(NNiC)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CC[6a]HN)(NNiC)(COO)(H)	O(CCO)	118.7360	0.000	1	118.7360	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OSn)(O)	C(CCCH)(NSnC)(COO)(H)	O(CCO)	C(CCHN)(OSn)(O)	C(CCCH)(NSnC)(COO)(H)	O(CCO)	119.4840	0.798	6	119.4840	0.636	6	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OSn)(O)	C(CCHH)(NSnC)(COO)(H)	O(CCO)	C(CCHN)(OSn)(O)	C(CCHH)(NSnC)(COO)(H)	O(CCO)	118.3440	0.163	2	118.3440	0.026	2	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OSn)(O)	C(CC[6a]HH)(NSnC)(COO)(H)	O(CCO)	C(CCHN)(OSn)(O)	C(CC[6a]HH)(NSnC)(COO)(H)	O(CCO)	119.0640	0.000	1	119.0640	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OSn)(O)	C(CHHO)(NSnC)(COO)(H)	O(CCO)	C(CCHN)(OSn)(O)	C(CHHO)(NSnC)(COO)(H)	O(CCO)	118.0550	0.000	1	118.0550	0.000	1	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(OZn)(O)	C(CCHH)(NZnC)(COO)(H)	O(CCO)	C(CCHN)(OZn)(O)	C(CCHH)(NZnC)(COO)(H)	O(CCO)	117.9655	0.606	2	117.9655	0.367	2	120.1578	4.492	69	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:O-3:C-3:H-1:	C-3:	C(CCHO)(OCo)(O)	C(CCHH)(OCoH)(COO)(H)	O(CCO)	C(CCHO)(OCo)(O)	C(CCHH)(OCoH)(COO)(H)	O(CCO)	119.0020	0.000	1	119.0020	0.000	1	117.9144	1.240	10	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:O-3:C-3:H-1:	C-3:	C(CCHO)(OCo)(O)	C(CCHO)(OCoH)(COO)(H)	O(CCO)	C(CCHO)(OCo)(O)	C(CCHO)(OCoH)(COO)(H)	O(CCO)	117.3590	1.394	2	117.3590	1.944	2	117.9144	1.240	10	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:O-3:C-3:H-1:	C-3:	C(CCHO)(OCo)(O)	C(CC[5]HH)(OCoH)(COO)(H)	O(CCO)	C(CCHO)(OCo)(O)	C(CC[5]HH)(OCoH)(COO)(H)	O(CCO)	118.5280	0.000	1	118.5280	0.000	1	117.9144	1.240	10	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:O-3:C-3:H-1:	C-3:	C(CCHO)(OMg)(O)	C(CCHO)(OMgH)(COO)(H)	O(CCO)	C(CCHO)(OMg)(O)	C(CCHO)(OMgH)(COO)(H)	O(CCO)	117.0640	0.317	2	117.0640	0.100	2	117.9144	1.240	10	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:O-3:C-3:H-1:	C-3:	C(CCHO)(ONi)(O)	C(CCHH)(ONiH)(COO)(H)	O(CCO)	C(CCHO)(ONi)(O)	C(CCHH)(ONiH)(COO)(H)	O(CCO)	119.1140	0.000	1	119.1140	0.000	1	117.9144	1.240	10	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:O-3:C-3:H-1:	C-3:	C(CCHO)(ONi)(O)	C(CC[5]HH)(ONiH)(COO)(H)	O(CCO)	C(CCHO)(ONi)(O)	C(CC[5]HH)(ONiH)(COO)(H)	O(CCO)	118.7150	0.000	1	118.7150	0.000	1	117.9144	1.240	10	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C-4:O-3:C-3:H-1:	C-3:	C(CCHO)(OSr)(O)	C(CCHH)(OSrH)(COO)(H)	O(CCO)	C(CCHO)(OSr)(O)	C(CCHH)(OSrH)(COO)(H)	O(CCO)	117.4695	1.736	2	117.4695	3.014	2	117.9144	1.240	10	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[3]-4:C-3:N-3:H-1:	C-3:	C(CC[3]HN)(OC)(O)	C(C[3]C[3]2H)(COO)(NCH)(H)	O(CCO)	C(CC[3]HN)(OC)(O)	C(C[3]C[3]2H)(COO)(NCH)(H)	O(CCO)	125.2570	0.660	4	125.2570	0.435	4	125.2570	0.435	4	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[3]-4:C[6]-3:C-3:H-1:	C-3:	C(CC[3]C[6]H)(OC)(O)	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	O(CCO)	C(CC[3]C[6]H)(OC)(O)	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	O(CCO)	125.9650	0.000	1	125.9650	0.000	1	125.9650	0.000	1	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[4]-4:C-3:C-3:H-1:	C-3:	C(CC[4]CH)(OC)(O)	C(C[4]C[4,6a]C[6a]C[4])(COO)2(H)	O(CCO)	C(CC[4]CH)(OC)(O)	C(C[4]C[4,6a]C[6a]C[4])(COO)2(H)	O(CCO)	125.1960	0.464	2	125.1960	0.215	2	125.1960	0.215	2	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)2(H)	O(CCO)	124.8395	1.334	2	124.8395	1.780	2	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]2H)(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]2H)(COO)2(H)	O(CCO)	125.6230	0.126	2	125.6230	0.016	2	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)2(H)	O(CCO)	124.1235	1.330	2	124.1235	1.769	2	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	O(CCO)	125.3770	0.000	1	125.3770	0.000	1	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)2(H)	O(CCO)	125.1690	0.707	4	125.1690	0.500	4	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]N[5])(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]N[5])(COO)2(H)	O(CCO)	125.5655	0.902	4	125.5655	0.814	4	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)2(H)	O(CCO)	124.4655	0.008	2	124.4655	0.000	2	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	O(CCO)	124.5400	0.000	1	124.5400	0.000	1	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(COO)2(H)	O(CCO)	123.8738	2.684	6	123.8738	7.205	6	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)2(H)	O(CCO)	124.7207	0.570	6	124.7207	0.325	6	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)2(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)2(H)	O(CCO)	125.7810	0.730	2	125.7810	0.533	2	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	O(CCO)	122.6560	0.000	1	122.6560	0.000	1	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	O(CCO)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	O(CCO)	123.5800	0.000	1	123.5800	0.000	1	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(COO)2(H)	O(CCO)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(COO)2(H)	O(CCO)	123.0305	1.030	2	123.0305	1.061	2	124.6218	2.024	36	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:N-3:H-1:	C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	O(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	O(CCO)	123.7650	0.000	1	123.7650	0.000	1	124.4432	2.212	6	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:N-3:H-1:	C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5]2H)(COO)(NOO)(H)	O(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]2H)(COO)(NOO)(H)	O(CCO)	124.5540	1.578	2	124.5540	2.491	2	124.4432	2.212	6	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:N-3:H-1:	C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	O(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	O(CCO)	124.3185	2.749	2	124.3185	7.554	2	124.4432	2.212	6	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-3:N-3:H-1:	C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	O(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	O(CCO)	125.1490	0.000	1	125.1490	0.000	1	124.4432	2.212	6	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCO)	125.3430	0.000	1	125.3430	0.000	1	124.9110	0.871	3	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCO)	125.5500	0.000	1	125.5500	0.000	1	124.9110	0.871	3	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(OH)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(COO)(H)	O(CCO)	C(CC[6a]C[5]H)(OH)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(COO)(H)	O(CCO)	123.8400	0.000	1	123.8400	0.000	1	124.9110	0.871	3	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:N-3:C-3:H-1:	C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	O(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	O(CCO)	125.3250	0.000	1	125.3250	0.000	1	121.8113	5.811	4	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:N-3:C-3:H-1:	C-3:	C(CC[5]HN)(ONi)(O)	C(C[5]C[5,6a]N[5]H)(NNiC)(COO)(H)	O(CCO)	C(CC[5]HN)(ONi)(O)	C(C[5]C[5,6a]N[5]H)(NNiC)(COO)(H)	O(CCO)	120.6400	0.697	3	120.6400	0.485	3	121.8113	5.811	4	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[5]-4:N[6]-3:C-3:H-1:	C-3:	C(CC[5]N[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]2)(N[6]C[6]2)(COO)(H)	O(CCO)	C(CC[5]N[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]2)(N[6]C[6]2)(COO)(H)	O(CCO)	122.0000	0.000	1	122.0000	0.000	1	122.0000	0.000	1	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6,6]-4:C-3:C-3:H-1:	C-3:	C(CC[6,6]CH)(OC)(O)	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	O(CCO)	C(CC[6,6]CH)(OC)(O)	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	O(CCO)	124.6470	0.000	1	124.6470	0.000	1	124.6470	0.000	1	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)2(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)2(H)	O(CCO)	125.2500	0.092	2	125.2500	0.008	2	124.4807	1.355	35	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[5a,6]C[6]H)(COO)2(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[5a,6]C[6]H)(COO)2(H)	O(CCO)	124.7235	0.793	4	124.7235	0.629	4	124.4807	1.355	35	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	O(CCO)	124.2325	0.101	2	124.2325	0.010	2	124.4807	1.355	35	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	O(CCO)	124.7772	0.447	4	124.7772	0.200	4	124.4807	1.355	35	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)2(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)2(H)	O(CCO)	124.7955	1.042	12	124.7955	1.086	12	124.4807	1.355	35	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)2(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)2(H)	O(CCO)	123.1710	2.083	2	123.1710	4.339	2	124.4807	1.355	35	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CHH)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CHH)(COO)(H)	O(CCO)	124.3410	0.000	1	124.3410	0.000	1	124.4807	1.355	35	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)2(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)2(H)	O(CCO)	124.4957	1.235	6	124.4957	1.524	6	124.4807	1.355	35	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(OH)(O)	C(C[6]C[6]2H)(COO)2(H)	O(CCO)	C(CC[6]CH)(OH)(O)	C(C[6]C[6]2H)(COO)2(H)	O(CCO)	122.3260	1.963	2	122.3260	3.853	2	124.4807	1.355	35	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:N-3:H-1:	C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2H)(COO)(NCH)(H)	O(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2H)(COO)(NCH)(H)	O(CCO)	124.6210	0.593	4	124.6210	0.352	4	124.7382	0.333	5	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-3:N-3:H-1:	C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	O(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	O(CCO)	125.2070	0.000	1	125.2070	0.000	1	124.7382	0.333	5	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(OC)(O)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(COO)(H)	O(CCO)	C(CC[6a]C[6]H)(OC)(O)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(COO)(H)	O(CCO)	124.8580	0.000	1	124.8580	0.000	1	124.8580	0.000	1	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:N-3:C-3:H-1:	C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	O(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	O(CCO)	121.8050	0.000	1	121.8050	0.000	1	122.5985	1.259	2	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	C[6]-4:N-3:C-3:H-1:	C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	O(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	O(CCO)	123.3920	0.000	1	123.3920	0.000	1	122.5985	1.259	2	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	P-4:C-3:C-3:H-1:	C-3:	C(CCHP)(OC)(O)	C(PO3)(CNO)(COO)(H)	O(CCO)	C(CCHP)(OC)(O)	C(PO3)(CNO)(COO)(H)	O(CCO)	124.8513	1.104	3	124.8513	1.219	3	124.8513	1.219	3	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:O-2:O-1:	S-4:C-3:C-3:H-1:	C-3:	C(CCHS)(OC)(O)	C(SC[6a]OO)(CNO)(COO)(H)	O(CCO)	C(CCHS)(OC)(O)	C(SC[6a]OO)(CNO)(COO)(H)	O(CCO)	125.6920	0.000	1	125.6920	0.000	1	125.6920	0.000	1	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:S-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(SC)(O)	C(CC[6a]HH)(COS)(NCC)(H)	O(CCS)	C(CCHN)(SC)(O)	C(CC[6a]HH)(COS)(NCC)(H)	O(CCS)	121.3420	0.000	1	121.3420	0.000	1	121.6573	0.697	3	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:S-2:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(SH)(O)	C(CCHH)(COS)(NCH)(H)	O(CCS)	C(CCHN)(SH)(O)	C(CCHH)(COS)(NCH)(H)	O(CCS)	121.8150	1.116	2	121.8150	1.245	2	121.6573	0.697	3	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:S-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(SC)(O)	C(C[5]C[5]2H)(COS)2(H)	O(CCS)	C(CC[5]CH)(SC)(O)	C(C[5]C[5]2H)(COS)2(H)	O(CCS)	122.5783	0.879	6	122.5783	0.773	6	122.6939	0.671	8	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:	C-4:S-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(SC[3x6])(O)	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	O(CCS)	C(CC[5]CH)(SC[3x6])(O)	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	O(CCS)	123.0405	0.718	2	123.0405	0.515	2	122.6939	0.671	8	123.7837	4.517	1149	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-2:	C-3:	C(CC3)(OC)(O)	C(CCCH)(CCC)(COO)(CN)	O(CCO)	C(CC3)(OC)(O)	C(CCCH)(CCC)(COO)(CN)	O(CCO)	123.0605	1.582	2	123.0605	2.502	2	123.1426	0.795	8	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-2:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)(CN)	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)(CN)	O(CCO)	124.0370	0.000	1	124.0370	0.000	1	123.1426	0.795	8	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-2:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)(CN)	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)(CN)	O(CCO)	123.2525	0.528	4	123.2525	0.278	4	123.1426	0.795	8	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-2:	C-3:	C(CC3)(OC)(O)	C(CC[5a]HH)(CCN)(COO)(CN)	O(CCO)	C(CC3)(OC)(O)	C(CC[5a]HH)(CCN)(COO)(CN)	O(CCO)	121.9730	0.000	1	121.9730	0.000	1	123.1426	0.795	8	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCCH)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCCH)(CCH)(COO)(OH)	O(CCO)	123.0303	0.272	3	123.0303	0.074	3	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCCH)(COO)2(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCCH)(COO)2(OH)	O(CCO)	122.3180	0.499	2	122.3180	0.249	2	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCCO)(CCH)(COO)(OSi)	O(CCO)	C(CCCO)(OC)(O)	C(CCCO)(CCH)(COO)(OSi)	O(CCO)	121.6460	0.000	1	121.6460	0.000	1	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCHH)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCHH)(CCH)(COO)(OH)	O(CCO)	122.1500	0.000	1	122.1500	0.000	1	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCHN)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCHN)(CCH)(COO)(OH)	O(CCO)	124.0500	0.000	1	124.0500	0.000	1	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCHO)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCHO)(CCH)(COO)(OH)	O(CCO)	121.1940	0.000	1	121.1940	0.000	1	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(OH)	O(CCO)	122.6965	1.201	2	122.6965	1.443	2	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[5a]HH)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[5a]HH)(CCH)(COO)(OH)	O(CCO)	123.8650	0.000	1	123.8650	0.000	1	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]2H)(COO)2(OC)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]2H)(COO)2(OC)	O(CCO)	124.9772	0.392	4	124.9772	0.153	4	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCH)(COO)(OH)	O(CCO)	122.3200	0.000	1	122.3200	0.000	1	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]CH)(COO)2(OC)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CH)(COO)2(OC)	O(CCO)	124.1920	0.416	2	124.1920	0.173	2	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(OH)	O(CCO)	122.5380	0.000	1	122.5380	0.000	1	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(OH)	O(CCO)	124.7630	0.000	1	124.7630	0.000	1	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(OH)	O(CCO)	124.4180	2.400	2	124.4180	5.760	2	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCl2C)(COO)2(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCl2C)(COO)2(OH)	O(CCO)	121.4910	1.495	2	121.4910	2.234	2	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CF3)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CF3)(CCH)(COO)(OH)	O(CCO)	122.1285	1.636	2	122.1285	2.675	2	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(OH)(O)	C(CH3)(CCH)(COO)(OH)	O(CCO)	C(CCCO)(OH)(O)	C(CH3)(CCH)(COO)(OH)	O(CCO)	122.4780	0.257	3	122.4780	0.066	3	123.1149	1.891	30	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:S-2:	C-3:	C(CCCS)(OC)(O)	C(CC[6a]HH)(COO)2(SC)	O(CCO)	C(CCCS)(OC)(O)	C(CC[6a]HH)(COO)2(SC)	O(CCO)	124.7490	0.300	2	124.7490	0.090	2	124.7490	0.090	2	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:S-2:	C-3:	C(CCNS)(OC)(O)	C(CCHO)(COO)(NCH)(SC)	O(CCO)	C(CCNS)(OC)(O)	C(CCHO)(COO)(NCH)(SC)	O(CCO)	123.2890	0.000	1	123.2890	0.000	1	123.2890	0.000	1	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:N-2:	C-3:	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	O(CCO)	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	O(CCO)	121.8490	0.000	1	121.8490	0.000	1	121.8490	0.000	1	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(COO)(OH)	O(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(COO)(OH)	O(CCO)	122.4640	0.011	2	122.4640	0.000	2	123.5213	2.323	16	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(OC)	O(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(OC)	O(CCO)	124.5696	1.774	5	124.5696	3.147	5	123.5213	2.323	16	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(COO)(OC)	O(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(COO)(OC)	O(CCO)	120.6550	0.000	1	120.6550	0.000	1	123.5213	2.323	16	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	O(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	O(CCO)	123.4887	0.949	8	123.4887	0.901	8	123.5213	2.323	16	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:O-2:	C-3:	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CCH)(COO)(OH)	O(CCO)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CCH)(COO)(OH)	O(CCO)	123.0390	0.269	2	123.0390	0.072	2	123.5537	0.831	3	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:O-2:	C-3:	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CC[6a]O)(COO)(OH)	O(CCO)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CC[6a]O)(COO)(OH)	O(CCO)	124.5830	0.000	1	124.5830	0.000	1	123.5537	0.831	3	123.2824	1.758	61	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:N-2:O-1:	C-4:C-3:C-3:N-3:	C-3:	C(CCCN)(NC)(O)	C(CC[6a]HH)(CCH)(CNO)(NCH)	O(CCN)	C(CCCN)(NC)(O)	C(CC[6a]HH)(CCH)(CNO)(NCH)	O(CCN)	119.9370	0.799	2	119.9370	0.638	2	119.9370	0.638	2	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)2	O(CCO)	125.2655	0.183	2	125.2655	0.034	2	124.6575	0.680	15	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)2	O(CCO)	125.5560	0.134	2	125.5560	0.018	2	124.6575	0.680	15	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	O(CCO)	124.9710	0.000	1	124.9710	0.000	1	124.6575	0.680	15	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6]HH)(COO)3	O(CCO)	C(CC3)(OC)(O)	C(CC[6]HH)(COO)3	O(CCO)	123.5933	0.681	3	123.5933	0.464	3	124.6575	0.680	15	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	O(CCO)	125.3130	0.000	1	125.3130	0.000	1	124.6575	0.680	15	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(COO)2	O(CCO)	124.8835	1.034	2	124.8835	1.070	2	124.6575	0.680	15	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CH3)(CCC)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CH3)(CCC)(COO)2	O(CCO)	124.3470	0.484	4	124.3470	0.234	4	124.6575	0.680	15	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CCHH)(COO)2(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CCHH)(COO)2(NCH)	O(CCO)	124.9375	0.609	2	124.9375	0.371	2	123.9481	2.738	8	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CCHO)(CCO)(COO)(NCC)	O(CCO)	C(CCCN)(OC)(O)	C(CCHO)(CCO)(COO)(NCC)	O(CCO)	127.2040	0.000	1	127.2040	0.000	1	123.9481	2.738	8	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(NHH)	O(CCO)	C(CCCN)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(NHH)	O(CCO)	122.8533	0.487	4	122.8533	0.237	4	123.9481	2.738	8	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(NCH)	O(CCO)	123.0930	0.000	1	123.0930	0.000	1	123.9481	2.738	8	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C-4:C-3:N-3:N-3:	C-3:	C(CCNN)(OC)(O)	C(CH3)(COO)(NCN)(NOO)	O(CCO)	C(CCNN)(OC)(O)	C(CH3)(COO)(NCN)(NOO)	O(CCO)	124.0600	0.000	1	124.0600	0.000	1	124.0600	0.000	1	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:N-3:C-3:	C-3:	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CCO)	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CCO)	123.6500	0.000	1	123.6500	0.000	1	123.6500	0.000	1	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C[6,6]-4:C[6a]-3:N-3:C-3:	C-3:	C(CC[6,6]C[6a]N)(OC)(O)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CCO)	C(CC[6,6]C[6a]N)(OC)(O)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CCO)	121.7230	0.040	2	121.7230	0.002	2	121.7230	0.002	2	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	3:	C-4:O-2:O-1:	C[6]-4:C[6a]-3:N-3:C-3:	C-3:	C(CC[6a]C[6]N)(OC)(O)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CCO)	C(CC[6a]C[6]N)(OC)(O)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CCO)	126.6010	0.433	2	126.6010	0.187	2	126.6010	0.187	2	124.0542	3.099	31	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	3:	C-4:O-2:O-1:	C-4:C[6]-3:C-4:C-3:	C-3:	C(CC[6]CC)(OC)(O)	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	O(CCO)	C(CC[6]CC)(OC)(O)	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	O(CCO)	125.4270	0.000	1	125.4270	0.000	1	125.4270	0.000	1	122.9639	8.065	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	3:	C-4:O-2:O-1:	C-4:N-3:C-4:C-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	O(CCO)	125.2940	0.000	1	125.2940	0.000	1	120.9273	4.897	6	122.9639	8.065	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	3:	C-4:O-2:O-1:	C-4:N-3:C-4:C-3:	C-3:	C(CCCN)(ONi)(O)	C(CCHH)(NNiC)(CH3)(COO)	O(CCO)	C(CCCN)(ONi)(O)	C(CCHH)(NNiC)(CH3)(COO)	O(CCO)	120.0540	0.633	5	120.0540	0.401	5	120.9273	4.897	6	122.9639	8.065	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	O(CCO)	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	O(CCO)	125.8000	0.000	2	125.8000	0.000	2	125.7447	0.009	3	122.9639	8.065	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	O(CCO)	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	O(CCO)	125.6340	0.000	1	125.6340	0.000	1	125.7447	0.009	3	122.9639	8.065	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	3:	C-4:O-2:O-1:	C[5]-4:N-3:C-4:C-3:	C-3:	C(CC[5]CN)(OC)(O)	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	O(CCO)	C(CC[5]CN)(OC)(O)	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	O(CCO)	124.3780	0.000	1	124.3780	0.000	1	124.3780	0.000	1	122.9639	8.065	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:N-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NC)(O)	C(CCCH)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NC)(O)	C(CCCH)(CH3)(CNO)(H)	O(CCN)	120.0520	0.000	1	120.0520	0.000	1	120.2245	0.060	2	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:N-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NC)(O)	C(CCHH)(CCHN)(CNO)(H)	O(CCN)	C(CCCH)(NC)(O)	C(CCHH)(CCHN)(CNO)(H)	O(CCN)	120.3970	0.000	1	120.3970	0.000	1	120.2245	0.060	2	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:N-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NC)(O)	C(CCHH)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NC)(O)	C(CCHH)(NH3)(CNO)(H)	O(CCN)	120.7387	0.685	3	120.7387	0.470	3	120.9598	0.260	6	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:N-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NC)(O)	C(CHHO)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NC)(O)	C(CHHO)(NH3)(CNO)(H)	O(CCN)	121.1670	0.000	1	121.1670	0.000	1	120.9598	0.260	6	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:N-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NH)(O)	C(CCHH)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NH)(O)	C(CCHH)(NH3)(CNO)(H)	O(CCN)	121.1880	0.262	2	121.1880	0.068	2	120.9598	0.260	6	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:N-2:O-1:	P-4:P-4:C-3:H-1:	C-3:	C(CHPP)(NC)(O)	C(PO3)2(CNO)(H)	O(CCN)	C(CHPP)(NC)(O)	C(PO3)2(CNO)(H)	O(CCN)	120.7260	0.000	1	120.7260	0.000	1	120.7260	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	B-4:C-4:C-3:H-1:	C-3:	C(CBCH)(OC)(O)	C(BC[5]ClH)(CCHH)(COO)(H)	O(CCO)	C(CBCH)(OC)(O)	C(BC[5]ClH)(CCHH)(COO)(H)	O(CCO)	126.5175	0.235	2	126.5175	0.055	2	126.7952	0.084	5	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	B-4:C-4:C-3:H-1:	C-3:	C(CBCH)(OC)(O)	C(BC[5]FF)(CCHH)(COO)(H)	O(CCO)	C(CBCH)(OC)(O)	C(BC[5]FF)(CCHH)(COO)(H)	O(CCO)	127.0400	0.000	1	127.0400	0.000	1	126.7952	0.084	5	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	B-4:C-4:C-3:H-1:	C-3:	C(CBCH)(OC)(O)	C(BC[5]HH)(CCHH)(COO)(H)	O(CCO)	C(CBCH)(OC)(O)	C(BC[5]HH)(CCHH)(COO)(H)	O(CCO)	126.9505	0.135	2	126.9505	0.018	2	126.7952	0.084	5	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:B-4:C-3:H-1:	C-3:	C(CBCH)(OC)(O)	C(CC[5a]HH)(BC[5]HH)(COO)(H)	O(CCO)	C(CBCH)(OC)(O)	C(CC[5a]HH)(BC[5]HH)(COO)(H)	O(CCO)	127.6960	0.000	1	127.6960	0.000	1	127.6960	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:Br-1:	C-3:	C(CBrCC)(OC)(O)	C(CCHO)(CH3)(COO)(Br)	O(CCO)	C(CBrCC)(OC)(O)	C(CCHO)(CH3)(COO)(Br)	O(CCO)	123.3460	0.000	1	123.3460	0.000	1	122.6653	5.107	6	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:Br-1:	C-3:	C(CBrCC)(OC)(O)	C(CH3)2(COO)(Br)	O(CCO)	C(CBrCC)(OC)(O)	C(CH3)2(COO)(Br)	O(CCO)	124.1717	0.593	3	124.1717	0.352	3	122.6653	5.107	6	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:Br-1:	C-3:	C(CBrCC)(OH)(O)	C(CCCO)(CH3)(COO)(Br)	O(CCO)	C(CBrCC)(OH)(O)	C(CCCO)(CH3)(COO)(Br)	O(CCO)	120.0655	2.010	2	120.0655	4.041	2	122.6653	5.107	6	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:F-1:	C-3:	C(CCCF)(OC)(O)	C(CCHH)(CCSS)(COO)(F)	O(CCO)	C(CCCF)(OC)(O)	C(CCHH)(CCSS)(COO)(F)	O(CCO)	121.2620	0.000	1	121.2620	0.000	1	123.1055	6.797	2	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:F-1:	C-3:	C(CCCF)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	O(CCO)	C(CCCF)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	O(CCO)	124.9490	0.000	1	124.9490	0.000	1	123.1055	6.797	2	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	O(CCO)	125.2018	1.046	4	125.2018	1.095	4	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCCH)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCCH)(CH3)(COO)(H)	O(CCO)	124.3415	0.285	2	124.3415	0.081	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCCN)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCCN)(CCHH)(COO)(H)	O(CCO)	125.0110	0.000	1	125.0110	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCCO)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCCO)(CCHH)(COO)(H)	O(CCO)	123.0800	0.000	1	123.0800	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHH)(CCHS)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CCHS)(COO)(H)	O(CCO)	124.9690	0.000	1	124.9690	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	125.4471	1.192	18	125.4471	1.421	18	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHH)(CHHN)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CHHN)(COO)(H)	O(CCO)	124.7285	0.943	2	124.7285	0.888	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHN)(CCHO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CCHO)(COO)(H)	O(CCO)	124.3490	0.366	2	124.3490	0.134	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHN)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CH3)(COO)(H)	O(CCO)	124.5657	0.659	3	124.5657	0.434	3	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHN)(CHHS)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CHHS)(COO)(H)	O(CCO)	122.7350	0.000	1	122.7350	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	O(CCO)	124.4694	0.958	10	124.4694	0.918	10	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(H)	O(CCO)	125.7300	0.000	1	125.7300	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6]CH)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6]CH)(CH3)(COO)(H)	O(CCO)	126.5110	0.000	1	126.5110	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]2N)(CHHP)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]2N)(CHHP)(COO)(H)	O(CCO)	125.3830	0.000	1	125.3830	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CC)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CC)(CCHH)(COO)(H)	O(CCO)	124.3335	0.357	2	124.3335	0.128	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	O(CCO)	124.2210	0.683	2	124.2210	0.467	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHN)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHN)(COO)(H)	O(CCO)	124.6140	0.249	2	124.6140	0.062	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	O(CCO)	124.2970	0.000	1	124.2970	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	O(CCO)	125.0710	0.000	1	125.0710	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]CO)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CO)(CH3)(COO)(H)	O(CCO)	124.2155	1.422	2	124.2155	2.022	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(H)	O(CCO)	125.9560	0.099	2	125.9560	0.010	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(H)	O(CCO)	125.3590	0.229	2	125.3590	0.052	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(H)	O(CCO)	125.3130	0.000	1	125.3130	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CH3)(COO)(H)	O(CCO)	126.7410	0.000	1	126.7410	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CHHN)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CHHN)(COO)(H)	O(CCO)	124.7160	0.000	1	124.7160	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CN[5]CH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CN[5]CH)(COO)(H)	O(CCO)	124.4735	0.873	2	124.4735	0.763	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)2(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)2(COO)(H)	O(CCO)	126.0150	0.000	1	126.0150	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)(H)	O(CCO)	124.6620	0.565	5	124.6620	0.319	5	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	O(CCO)	123.1610	0.000	1	123.1610	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(H)	O(CCO)	124.1270	0.000	1	124.1270	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCHN)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCHN)(COO)(H)	O(CCO)	123.1675	1.647	2	123.1675	2.712	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CH3)(COO)(H)	O(CCO)	124.3200	0.000	1	124.3200	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CHHP)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CHHP)(COO)(H)	O(CCO)	122.8250	0.000	1	122.8250	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	O(CCO)	123.5695	0.094	2	123.5695	0.009	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CCO)	125.5806	1.585	25	125.5806	2.511	25	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CHHN)2(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CHHN)2(COO)(H)	O(CCO)	122.9270	0.000	1	122.9270	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OC)(O)	C(CHHO)2(COO)(H)	O(CCO)	C(CCCH)(OC)(O)	C(CHHO)2(COO)(H)	O(CCO)	124.7080	0.000	1	124.7080	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OCa)(O)	C(CCCH)(CC3)(COO)(H)	O(CCO)	C(CCCH)(OCa)(O)	C(CCCH)(CC3)(COO)(H)	O(CCO)	119.6000	0.000	1	119.6000	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OCu)(O)	C(CCCH)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OCu)(O)	C(CCCH)(CCHH)(COO)(H)	O(CCO)	119.3290	0.000	1	119.3290	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OFe)(O)	C(CC[6a]HH)2(COO)(H)	O(CCO)	C(CCCH)(OFe)(O)	C(CC[6a]HH)2(COO)(H)	O(CCO)	123.4330	0.000	1	123.4330	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CCCH)(CC3)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CCCH)(CC3)(COO)(H)	O(CCO)	120.6730	0.182	3	120.6730	0.033	3	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CCCH)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CCCH)(CCHH)(COO)(H)	O(CCO)	122.9553	1.146	7	122.9553	1.314	7	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CCCH)(CCHN)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CCCH)(CCHN)(COO)(H)	O(CCO)	123.4120	0.000	1	123.4120	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CCHH)(CCHO)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CCHH)(CCHO)(COO)(H)	O(CCO)	124.6035	0.547	4	124.6035	0.299	4	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CCHH)(CF3)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CCHH)(CF3)(COO)(H)	O(CCO)	122.8240	0.000	1	122.8240	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)	124.0953	1.167	10	124.0953	1.362	10	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CCHH)(CHHO)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CCHH)(CHHO)(COO)(H)	O(CCO)	120.1890	0.000	1	120.1890	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CCHH)2(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CCHH)2(COO)(H)	O(CCO)	124.3980	0.000	1	124.3980	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CCHO)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CCHO)(CH3)(COO)(H)	O(CCO)	125.2820	0.000	1	125.2820	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	O(CCO)	118.8320	0.000	1	118.8320	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	O(CCO)	119.0005	1.252	2	119.0005	1.568	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CC[6a]CH)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CC[6a]CH)(CH3)(COO)(H)	O(CCO)	121.7730	0.000	1	121.7730	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CHHN)2(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CHHN)2(COO)(H)	O(CCO)	123.6150	0.248	3	123.6150	0.062	3	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OH)(O)	C(CHHS)2(COO)(H)	O(CCO)	C(CCCH)(OH)(O)	C(CHHS)2(COO)(H)	O(CCO)	123.3170	0.000	1	123.3170	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(ONi)(O)	C(CC[6a]HH)(CHHN)(COO)(H)	O(CCO)	C(CCCH)(ONi)(O)	C(CC[6a]HH)(CHHN)(COO)(H)	O(CCO)	118.6510	0.000	1	118.6510	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(ORh)(O)	C(CH3)2(COO)(H)	O(CCO)	C(CCCH)(ORh)(O)	C(CH3)2(COO)(H)	O(CCO)	119.7040	0.000	1	119.7040	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(ORu)(O)	C(CH3)2(COO)(H)	O(CCO)	C(CCCH)(ORu)(O)	C(CH3)2(COO)(H)	O(CCO)	119.4320	0.938	2	119.4320	0.879	2	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(OZn)(O)	C(CHHP)(CH3)(COO)(H)	O(CCO)	C(CCCH)(OZn)(O)	C(CHHP)(CH3)(COO)(H)	O(CCO)	118.1200	0.000	1	118.1200	0.000	1	124.2027	3.900	153	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CBrHH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CBrHH)(NH3)(COO)(H)	O(CCO)	123.4400	0.000	1	123.4400	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCH)(NCHH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCH)(NCHH)(COO)(H)	O(CCO)	122.8025	0.845	2	122.8025	0.714	2	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCH)(NH3)(COO)(H)	O(CCO)	125.0520	0.000	1	125.0520	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCCO)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCCO)(NH3)(COO)(H)	O(CCO)	122.4650	0.000	1	122.4650	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHH)(NCHH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHH)(NCHH)(COO)(H)	O(CCO)	123.1160	0.000	1	123.1160	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CCHH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CCHH)(NH3)(COO)(H)	O(CCO)	122.7230	0.000	1	122.7230	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(NH3)(COO)(H)	O(CCO)	122.8390	0.000	1	122.8390	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[5a]HH)(NPdHH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HH)(NPdHH)(COO)(H)	O(CCO)	124.2510	0.000	1	124.2510	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NCHH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NCHH)(COO)(H)	O(CCO)	125.0370	0.817	2	125.0370	0.668	2	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NH3)(COO)(H)	O(CCO)	124.2645	0.402	8	124.2645	0.161	8	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NPdHH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NPdHH)(COO)(H)	O(CCO)	125.6790	0.000	1	125.6790	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NRuHH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NRuHH)(COO)(H)	O(CCO)	123.6290	0.000	1	123.6290	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CH3)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CH3)(NH3)(COO)(H)	O(CCO)	123.9170	0.407	2	123.9170	0.166	2	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CHHO)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CHHO)(NH3)(COO)(H)	O(CCO)	123.1720	0.000	1	123.1720	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(CHHS)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(CHHS)(NH3)(COO)(H)	O(CCO)	124.5980	0.000	1	124.5980	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OCd)(O)	C(CCHH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OCd)(O)	C(CCHH)(NH3)(COO)(H)	O(CCO)	117.2255	1.307	2	117.2255	1.709	2	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OCd)(O)	C(CC[5]HH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OCd)(O)	C(CC[5]HH)(NH3)(COO)(H)	O(CCO)	117.4590	0.786	2	117.4590	0.618	2	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(CC[5a]HH)(NCoHH)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(CC[5a]HH)(NCoHH)(COO)(H)	O(CCO)	118.4640	0.000	1	118.4640	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(CC[6a]HH)(NCoHH)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(CC[6a]HH)(NCoHH)(COO)(H)	O(CCO)	120.7706	1.140	7	120.7706	1.300	7	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(CH3)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(CH3)(NH3)(COO)(H)	O(CCO)	116.0810	0.000	1	116.0810	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(CC[5a]HH)(NCuCH)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(CC[5a]HH)(NCuCH)(COO)(H)	O(CCO)	118.1610	0.000	1	118.1610	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(CC[5a]HH)(NCuHH)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(CC[5a]HH)(NCuHH)(COO)(H)	O(CCO)	119.7060	0.000	1	119.7060	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(CC[6]HH)(NCuHH)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(CC[6]HH)(NCuHH)(COO)(H)	O(CCO)	118.7555	0.284	2	118.7555	0.080	2	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(CC[6a]HH)(NCuCH)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(CC[6a]HH)(NCuCH)(COO)(H)	O(CCO)	118.2498	1.519	4	118.2498	2.307	4	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(CC[6a]HH)(NCuHH)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(CC[6a]HH)(NCuHH)(COO)(H)	O(CCO)	119.7275	0.701	8	119.7275	0.491	8	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OFe)(O)	C(CC[5]HH)(NFeCH)(COO)(H)	O(CCO)	C(CCHN)(OFe)(O)	C(CC[5]HH)(NFeCH)(COO)(H)	O(CCO)	119.8143	0.666	3	119.8143	0.444	3	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCCH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCCH)(NH3)(COO)(H)	O(CCO)	122.6768	1.296	20	122.6768	1.679	20	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	O(CCO)	122.5632	0.953	88	122.5632	0.907	88	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CCHO)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CCHO)(NH3)(COO)(H)	O(CCO)	122.2782	0.567	9	122.2782	0.321	9	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[5]HH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[5]HH)(NH3)(COO)(H)	O(CCO)	121.6324	1.249	7	121.6324	1.560	7	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[5a]HH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[5a]HH)(NH3)(COO)(H)	O(CCO)	122.1897	1.669	3	122.1897	2.787	3	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[6a]HH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[6a]HH)(NH3)(COO)(H)	O(CCO)	122.3294	1.487	39	122.3294	2.211	39	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CC[6a]HO)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CC[6a]HO)(NH3)(COO)(H)	O(CCO)	122.3030	0.000	1	122.3030	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CH3)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CH3)(NH3)(COO)(H)	O(CCO)	122.9595	1.318	19	122.9595	1.736	19	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CHHO)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CHHO)(NH3)(COO)(H)	O(CCO)	122.6362	0.795	11	122.6362	0.631	11	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CHHP)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CHHP)(NH3)(COO)(H)	O(CCO)	123.4180	0.000	1	123.4180	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CHHS)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CHHS)(NH3)(COO)(H)	O(CCO)	121.6128	0.793	34	121.6128	0.628	34	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(CSeHH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(CSeHH)(NH3)(COO)(H)	O(CCO)	123.2060	0.000	1	123.2060	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OMo)(O)	C(CC[5]HH)(NMoHH)(COO)(H)	O(CCO)	C(CCHN)(OMo)(O)	C(CC[5]HH)(NMoHH)(COO)(H)	O(CCO)	119.5610	1.086	3	119.5610	1.178	3	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CC[5]HH)(NNiCH)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CC[5]HH)(NNiCH)(COO)(H)	O(CCO)	119.7110	0.000	1	119.7110	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CC[5]HH)(NNiHH)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CC[5]HH)(NNiHH)(COO)(H)	O(CCO)	118.4980	0.000	1	118.4980	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(CC[6a]HH)(NNiHH)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(CC[6a]HH)(NNiHH)(COO)(H)	O(CCO)	117.8938	1.015	12	117.8938	1.029	12	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OOs)(O)	C(CC[6a]HH)(NOsCH)(COO)(H)	O(CCO)	C(CCHN)(OOs)(O)	C(CC[6a]HH)(NOsCH)(COO)(H)	O(CCO)	120.3150	0.000	1	120.3150	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OPd)(O)	C(CC[6a]HH)(NPdCC)(COO)(H)	O(CCO)	C(CCHN)(OPd)(O)	C(CC[6a]HH)(NPdCC)(COO)(H)	O(CCO)	121.3540	1.424	2	121.3540	2.028	2	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(ORe)(O)	C(CC[5]HH)(NReHH)(COO)(H)	O(CCO)	C(CCHN)(ORe)(O)	C(CC[5]HH)(NReHH)(COO)(H)	O(CCO)	123.6680	1.773	2	123.6680	3.145	2	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(ORe)(O)	C(CHHO)(NH3)(COO)(H)	O(CCO)	C(CCHN)(ORe)(O)	C(CHHO)(NH3)(COO)(H)	O(CCO)	115.4210	0.000	1	115.4210	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(ORu)(O)	C(CC[5]HH)(NRuHH)(COO)(H)	O(CCO)	C(CCHN)(ORu)(O)	C(CC[5]HH)(NRuHH)(COO)(H)	O(CCO)	118.5510	0.000	1	118.5510	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OTc)(O)	C(CC[5]HH)(NTcHH)(COO)(H)	O(CCO)	C(CCHN)(OTc)(O)	C(CC[5]HH)(NTcHH)(COO)(H)	O(CCO)	119.4280	0.000	1	119.4280	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OZn)(O)	C(CCCH)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OZn)(O)	C(CCCH)(NH3)(COO)(H)	O(CCO)	118.3720	0.000	1	118.3720	0.000	1	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(OZn)(O)	C(CH3)(NH3)(COO)(H)	O(CCO)	C(CCHN)(OZn)(O)	C(CH3)(NH3)(COO)(H)	O(CCO)	119.7235	0.206	2	119.7235	0.042	2	121.8999	3.552	318	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:S-4:C-3:F-1:	C-3:	C(CCFS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	O(CCO)	C(CCFS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	O(CCO)	120.9370	0.000	1	120.9370	0.000	1	120.9370	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:S-4:C-3:H-1:	C-3:	C(CCHS)(OC)(O)	C(CCHH)(SO3)(COO)(H)	O(CCO)	C(CCHS)(OC)(O)	C(CCHH)(SO3)(COO)(H)	O(CCO)	125.8083	0.912	3	125.8083	0.832	3	125.2032	2.019	4	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:S-4:C-3:H-1:	C-3:	C(CCHS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	O(CCO)	C(CCHS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	O(CCO)	123.3880	0.000	1	123.3880	0.000	1	125.2032	2.019	4	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C-4:Si-4:C-3:O-1:	C-3:	C(CSiCO)(OC)(O)	C(CCHH)(SiC3)(COO)(O)	O(CCO)	C(CSiCO)(OC)(O)	C(CCHH)(SiC3)(COO)(O)	O(CCO)	124.7180	0.000	1	124.7180	0.000	1	124.7180	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[3]-4:C[6]-4:C-3:H-1:	C-3:	C(CC[3]C[6]H)(OH)(O)	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	O(CCO)	C(CC[3]C[6]H)(OH)(O)	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	O(CCO)	124.7010	0.000	1	124.7010	0.000	1	124.7010	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[3]-4:N-4:C-3:H-1:	C-3:	C(CC[3]HN)(OH)(O)	C(C[3]C[3]2H)(NH3)(COO)(H)	O(CCO)	C(CC[3]HN)(OH)(O)	C(C[3]C[3]2H)(NH3)(COO)(H)	O(CCO)	121.8320	0.000	1	121.8320	0.000	1	121.8320	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[3x6]-4:C-4:C-3:H-1:	C-3:	C(CC[3x6]CH)(OC)(O)	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	O(CCO)	C(CC[3x6]CH)(OC)(O)	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	O(CCO)	124.4290	0.000	1	124.4290	0.000	1	124.4290	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5,5,6]-4:C-4:C-3:H-1:	C-3:	C(CC[5,5,6]CH)(OH)(O)	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	O(CCO)	C(CC[5,5,6]CH)(OH)(O)	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	O(CCO)	123.9970	0.000	1	123.9970	0.000	1	123.9970	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5,6]-4:C-4:C-3:H-1:	C-3:	C(CC[5,6]CH)(OH)(O)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	O(CCO)	C(CC[5,6]CH)(OH)(O)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	O(CCO)	123.5275	2.024	2	123.5275	4.098	2	123.5275	4.098	2	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	O(CCO)	124.9780	0.000	1	124.9780	0.000	1	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	O(CCO)	125.6070	0.000	1	125.6070	0.000	1	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	O(CCO)	121.5620	0.000	1	121.5620	0.000	1	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	O(CCO)	122.3990	0.000	1	122.3990	0.000	1	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	O(CCO)	123.8360	0.450	3	123.8360	0.202	3	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	O(CCO)	125.0340	1.202	3	125.0340	1.444	3	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	O(CCO)	124.1090	0.000	1	124.1090	0.000	1	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCHH)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCHH)(COO)(H)	O(CCO)	125.6140	0.000	2	125.6140	0.000	2	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(H)	O(CCO)	124.5505	0.875	2	124.5505	0.765	2	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CHHO)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CHHO)(COO)(H)	O(CCO)	123.7600	0.000	1	123.7600	0.000	1	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	O(CCO)	124.5240	0.621	2	124.5240	0.385	2	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	O(CCO)	123.6120	0.000	1	123.6120	0.000	1	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	O(CCO)	124.5420	0.240	4	124.5420	0.058	4	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	O(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	O(CCO)	124.6360	0.635	2	124.6360	0.403	2	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	O(CCO)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	O(CCO)	122.5296	1.939	5	122.5296	3.758	5	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	O(CCO)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	O(CCO)	123.0871	2.925	7	123.0871	8.556	7	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	O(CCO)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	O(CCO)	123.7550	0.000	1	123.7550	0.000	1	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	O(CCO)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	O(CCO)	120.8693	1.275	3	120.8693	1.626	3	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	O(CCO)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	O(CCO)	122.8360	0.000	1	122.8360	0.000	1	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(OH)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	O(CCO)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	O(CCO)	119.7250	0.000	1	119.7250	0.000	1	123.5497	3.704	43	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:C[6]-4:C-3:H-1:	C-3:	C(CC[5]C[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(COO)(H)	O(CCO)	C(CC[5]C[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(COO)(H)	O(CCO)	124.3130	0.000	1	124.3130	0.000	1	124.3130	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:N-4:C-3:H-1:	C-3:	C(CC[5]HN)(OH)(O)	C(C[5]C[5]2Mn)(NH3)(COO)(H)	O(CCO)	C(CC[5]HN)(OH)(O)	C(C[5]C[5]2Mn)(NH3)(COO)(H)	O(CCO)	121.7160	0.000	1	121.7160	0.000	1	121.8180	0.021	2	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[5]-4:N-4:C-3:H-1:	C-3:	C(CC[5]HN)(OH)(O)	C(C[5]C[5]2Re)(NH3)(COO)(H)	O(CCO)	C(CC[5]HN)(OH)(O)	C(C[5]C[5]2Re)(NH3)(COO)(H)	O(CCO)	121.9200	0.000	1	121.9200	0.000	1	121.8180	0.021	2	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6,6]-4:C-4:C-3:H-1:	C-3:	C(CC[6,6]CH)(OC)(O)	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)(COO)(H)	O(CCO)	C(CC[6,6]CH)(OC)(O)	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)(COO)(H)	O(CCO)	123.6170	0.000	1	123.6170	0.000	1	123.6170	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6]C[6]H)(CH3)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6]C[6]H)(CH3)(COO)(H)	O(CCO)	123.5390	0.000	1	123.5390	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6]O[6]H)(CH3)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6]O[6]H)(CH3)(COO)(H)	O(CCO)	123.6600	0.000	1	123.6600	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	O(CCO)	124.8270	0.000	1	124.8270	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CCHH)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CCHH)(COO)(H)	O(CCO)	125.3425	1.703	2	125.3425	2.902	2	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	O(CCO)	124.1760	0.000	1	124.1760	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CH3)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CH3)(COO)(H)	O(CCO)	124.2260	0.000	1	124.2260	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CHHO)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CHHO)(COO)(H)	O(CCO)	126.1480	0.000	1	126.1480	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	O(CCO)	125.7930	0.000	1	125.7930	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]O[6]H)(CCHH)(COO)(H)	O(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]O[6]H)(CCHH)(COO)(H)	O(CCO)	123.8890	0.000	1	123.8890	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC[6])(O)	C(C[6]C[6]O[6]C)(CH3)(COO)(H)	O(CCO)	C(CC[6]CH)(OC[6])(O)	C(C[6]C[6]O[6]C)(CH3)(COO)(H)	O(CCO)	119.4740	0.000	1	119.4740	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OC[6a])(O)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	O(CCO)	C(CC[6]CH)(OC[6a])(O)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	O(CCO)	126.7280	0.000	1	126.7280	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OH)(O)	C(C[6]C[6]2H)(CH3)(COO)(H)	O(CCO)	C(CC[6]CH)(OH)(O)	C(C[6]C[6]2H)(CH3)(COO)(H)	O(CCO)	124.3391	0.922	9	124.3391	0.851	9	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OH)(O)	C(C[6]C[6]N[6]H)(CCHH)(COO)(H)	O(CCO)	C(CC[6]CH)(OH)(O)	C(C[6]C[6]N[6]H)(CCHH)(COO)(H)	O(CCO)	122.0800	0.000	1	122.0800	0.000	1	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(OH)(O)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	O(CCO)	C(CC[6]CH)(OH)(O)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	O(CCO)	123.3365	0.586	2	123.3365	0.344	2	124.2062	2.396	24	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NC[5]HH)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NC[5]HH)(CCCH)(COO)(H)	O(CCO)	123.0230	0.000	1	123.0230	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NC[6a]PdH)(CCHP)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NC[6a]PdH)(CCHP)(COO)(H)	O(CCO)	124.1927	0.738	3	124.1927	0.545	3	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NCoHH)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NCoHH)(CCCH)(COO)(H)	O(CCO)	123.3960	0.000	1	123.3960	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NCoHH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NCoHH)(CCHH)(COO)(H)	O(CCO)	121.6810	0.344	2	121.6810	0.118	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NFeHH)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NFeHH)(CCCH)(COO)(H)	O(CCO)	123.7782	1.646	6	123.7782	2.709	6	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NHHW)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NHHW)(CH3)(COO)(H)	O(CCO)	124.9390	0.000	1	124.9390	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NMoHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NMoHH)(CHHS)(COO)(H)	O(CCO)	124.4275	0.312	2	124.4275	0.097	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NPdCC)(CCHP)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NPdCC)(CCHP)(COO)(H)	O(CCO)	123.6010	0.000	1	123.6010	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NPdHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NPdHH)(CHHS)(COO)(H)	O(CCO)	123.6430	0.000	1	123.6430	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NPtHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NPtHH)(CHHS)(COO)(H)	O(CCO)	123.9625	0.261	2	123.9625	0.068	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NReHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NReHH)(CHHS)(COO)(H)	O(CCO)	125.3257	0.796	4	125.3257	0.634	4	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OC)(O)	C(NRuHH)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(OC)(O)	C(NRuHH)(CCCH)(COO)(H)	O(CCO)	124.0350	0.973	2	124.0350	0.947	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCa)(O)	C(NCaHH)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OCa)(O)	C(NCaHH)(CH3)(COO)(H)	O(CCO)	117.1600	0.000	1	117.1600	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(NCoCC)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(NCoCC)(CCHH)(COO)(H)	O(CCO)	121.4390	0.000	1	121.4390	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(NCoCC)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(NCoCC)(CH3)(COO)(H)	O(CCO)	118.5890	0.000	1	118.5890	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(NCoCH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(NCoCH)(CCHH)(COO)(H)	O(CCO)	121.4052	1.239	11	121.4052	1.535	11	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(NCoCH)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(NCoCH)(CH3)(COO)(H)	O(CCO)	120.6723	1.358	4	120.6723	1.845	4	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(NCoCH)(CHHN)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(NCoCH)(CHHN)(COO)(H)	O(CCO)	119.6040	0.000	1	119.6040	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(NCoHH)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(NCoHH)(CCCH)(COO)(H)	O(CCO)	119.5468	0.195	5	119.5468	0.038	5	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(NCoHH)(CCCS)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(NCoHH)(CCCS)(COO)(H)	O(CCO)	122.0713	1.451	3	122.0713	2.104	3	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(NCoHH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(NCoHH)(CCHH)(COO)(H)	O(CCO)	120.3271	1.105	7	120.3271	1.222	7	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCo)(O)	C(NCoHH)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OCo)(O)	C(NCoHH)(CH3)(COO)(H)	O(CCO)	120.7530	1.048	2	120.7530	1.098	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(NCuCH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(NCuCH)(CCHH)(COO)(H)	O(CCO)	119.4297	0.998	6	119.4297	0.996	6	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(NCuHH)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(NCuHH)(CCCH)(COO)(H)	O(CCO)	119.2690	0.000	1	119.2690	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(NCuHH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(NCuHH)(CCHH)(COO)(H)	O(CCO)	120.0982	1.895	19	120.0982	3.591	19	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(NCuHH)(CCHO)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(NCuHH)(CCHO)(COO)(H)	O(CCO)	118.6045	0.613	2	118.6045	0.376	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OCu)(O)	C(NCuHH)(CHHO)(COO)(H)	O(CCO)	C(CCHN)(OCu)(O)	C(NCuHH)(CHHO)(COO)(H)	O(CCO)	118.6470	0.696	4	118.6470	0.485	4	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OFe)(O)	C(NFeCH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OFe)(O)	C(NFeCH)(CCHH)(COO)(H)	O(CCO)	119.7315	0.681	2	119.7315	0.464	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NCoHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NCoHH)(CHHS)(COO)(H)	O(CCO)	123.3258	1.855	5	123.3258	3.443	5	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NPdHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NPdHH)(CHHS)(COO)(H)	O(CCO)	123.3430	0.000	1	123.3430	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NPtHH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NPtHH)(CCHH)(COO)(H)	O(CCO)	121.3745	0.284	2	121.3745	0.080	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OH)(O)	C(NReHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(OH)(O)	C(NReHH)(CHHS)(COO)(H)	O(CCO)	118.7433	4.996	7	118.7433	24.956	7	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OIr)(O)	C(NIrHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(OIr)(O)	C(NIrHH)(CHHS)(COO)(H)	O(CCO)	120.2290	0.000	1	120.2290	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OMn)(O)	C(NMnCC)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OMn)(O)	C(NMnCC)(CH3)(COO)(H)	O(CCO)	120.6760	0.000	1	120.6760	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OMo)(O)	C(NMoCO)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OMo)(O)	C(NMoCO)(CH3)(COO)(H)	O(CCO)	119.3540	0.072	2	119.3540	0.005	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(NNiCH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(NNiCH)(CCHH)(COO)(H)	O(CCO)	119.2479	0.874	8	119.2479	0.764	8	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(NNiCH)(CH3)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(NNiCH)(CH3)(COO)(H)	O(CCO)	117.5052	3.407	6	117.5052	11.606	6	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(NNiHH)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(NNiHH)(CCCH)(COO)(H)	O(CCO)	117.2450	0.000	1	117.2450	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(ONi)(O)	C(NNiHH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(ONi)(O)	C(NNiHH)(CCHH)(COO)(H)	O(CCO)	118.1525	0.972	4	118.1525	0.945	4	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OPt)(O)	C(NPtHH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OPt)(O)	C(NPtHH)(CCHH)(COO)(H)	O(CCO)	119.9190	1.725	6	119.9190	2.977	6	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OPt)(O)	C(NPtHH)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OPt)(O)	C(NPtHH)(CH3)(COO)(H)	O(CCO)	118.6470	0.000	1	118.6470	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(ORe)(O)	C(NReHH)(CCCH)(COO)(H)	O(CCO)	C(CCHN)(ORe)(O)	C(NReHH)(CCCH)(COO)(H)	O(CCO)	119.9480	0.000	1	119.9480	0.000	1	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(ORe)(O)	C(NReHH)(CCCS)(COO)(H)	O(CCO)	C(CCHN)(ORe)(O)	C(NReHH)(CCCS)(COO)(H)	O(CCO)	122.8090	0.368	2	122.8090	0.135	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(ORe)(O)	C(NReHH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(ORe)(O)	C(NReHH)(CCHH)(COO)(H)	O(CCO)	120.1733	0.465	3	120.1733	0.216	3	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(ORe)(O)	C(NReHH)(CHHO)(COO)(H)	O(CCO)	C(CCHN)(ORe)(O)	C(NReHH)(CHHO)(COO)(H)	O(CCO)	119.9485	0.617	4	119.9485	0.380	4	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(ORe)(O)	C(NReHH)(CHHS)(COO)(H)	O(CCO)	C(CCHN)(ORe)(O)	C(NReHH)(CHHS)(COO)(H)	O(CCO)	119.9390	0.453	3	119.9390	0.205	3	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(ORu)(O)	C(NRuHH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(ORu)(O)	C(NRuHH)(CCHH)(COO)(H)	O(CCO)	119.3598	0.394	4	119.3598	0.155	4	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OZn)(O)	C(NZnCH)(CH3)(COO)(H)	O(CCO)	C(CCHN)(OZn)(O)	C(NZnCH)(CH3)(COO)(H)	O(CCO)	117.6575	0.298	2	117.6575	0.089	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(OZn)(O)	C(NZnHH)(CCHH)(COO)(H)	O(CCO)	C(CCHN)(OZn)(O)	C(NZnHH)(CCHH)(COO)(H)	O(CCO)	118.2215	0.616	2	118.2215	0.379	2	120.5585	6.215	162	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	N[6]-4:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(ONi)(O)	C(N[6]C[6]2Ni)(CCHH)(COO)(H)	O(CCO)	C(CN[6]CH)(ONi)(O)	C(N[6]C[6]2Ni)(CCHH)(COO)(H)	O(CCO)	120.0430	0.000	1	120.0430	0.000	1	120.0430	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CCHN)(COO)(H)	O(CCO)	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CCHN)(COO)(H)	O(CCO)	123.4938	1.020	4	123.4938	1.040	4	123.8877	1.089	6	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CC[6]HH)(COO)(H)	O(CCO)	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CC[6]HH)(COO)(H)	O(CCO)	124.1950	0.000	1	124.1950	0.000	1	123.8877	1.089	6	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(OC)(O)	C(PC[6a]3)(CCCH)(COO)(H)	O(CCO)	C(CCHP)(OC)(O)	C(PC[6a]3)(CCCH)(COO)(H)	O(CCO)	125.1560	0.000	1	125.1560	0.000	1	123.8877	1.089	6	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	S-4:C-4:C-3:H-1:	C-3:	C(CCHS)(OC)(O)	C(SCOO)(CH3)(COO)(H)	O(CCO)	C(CCHS)(OC)(O)	C(SCOO)(CH3)(COO)(H)	O(CCO)	123.8390	0.000	1	123.8390	0.000	1	123.8390	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	Si-4:C-4:C-3:H-1:	C-3:	C(CSiCH)(OC)(O)	C(SiC[6a]3)(CH3)(COO)(H)	O(CCO)	C(CSiCH)(OC)(O)	C(SiC[6a]3)(CH3)(COO)(H)	O(CCO)	125.6415	1.613	2	125.6415	2.601	2	125.5913	1.308	3	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:O-2:O-1:	Si-4:C-4:C-3:H-1:	C-3:	C(CSiCH)(OC)(O)	C(SiC[6a]CH)(CH3)(COO)(H)	O(CCO)	C(CSiCH)(OC)(O)	C(SiC[6a]CH)(CH3)(COO)(H)	O(CCO)	125.4910	0.000	1	125.4910	0.000	1	125.5913	1.308	3	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:	C-4:S-2:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(SC)(O)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	O(CCS)	C(CCCH)(SC)(O)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	O(CCS)	122.0030	0.000	1	122.0030	0.000	1	122.0030	0.000	1	122.3543	6.005	751	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-2:	C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)(CN)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)(CN)	O(CCO)	121.6200	0.000	1	121.6200	0.000	1	122.7365	2.493	2	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-2:	C-3:	C(CC3)(OH)(O)	C(CH3)2(COO)(CC)	O(CCO)	C(CC3)(OH)(O)	C(CH3)2(COO)(CC)	O(CCO)	123.8530	0.000	1	123.8530	0.000	1	122.7365	2.493	2	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NH)	O(CCO)	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NH)	O(CCO)	125.2680	0.000	1	125.2680	0.000	1	124.2546	3.652	20	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(OC)(O)	C(CCCN)(CH3)(COO)(NC)	O(CCO)	C(CCCN)(OC)(O)	C(CCCN)(CH3)(COO)(NC)	O(CCO)	124.2260	1.123	2	124.2260	1.261	2	124.2546	3.652	20	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCH)(COO)(NPd)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCH)(COO)(NPd)	O(CCO)	124.0830	0.000	1	124.0830	0.000	1	124.2546	3.652	20	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(NC)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(NC)	O(CCO)	124.5120	0.486	2	124.5120	0.237	2	124.2546	3.652	20	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NC)	O(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NC)	O(CCO)	124.2078	1.367	4	124.2078	1.868	4	124.2546	3.652	20	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NN)	O(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NN)	O(CCO)	125.6050	0.428	6	125.6050	0.183	6	124.2546	3.652	20	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NC)	O(CCO)	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NC)	O(CCO)	124.9140	0.000	1	124.9140	0.000	1	124.2546	3.652	20	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(OCa)(O)	C(CH3)2(COO)(NC)	O(CCO)	C(CCCN)(OCa)(O)	C(CH3)2(COO)(NC)	O(CCO)	117.7580	0.000	1	117.7580	0.000	1	124.2546	3.652	20	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NC)	O(CCO)	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NC)	O(CCO)	123.2360	0.000	1	123.2360	0.000	1	124.2546	3.652	20	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(OH)(O)	C(CH3)2(COO)(NS)	O(CCO)	C(CCCN)(OH)(O)	C(CH3)2(COO)(NS)	O(CCO)	121.8970	0.000	1	121.8970	0.000	1	124.2546	3.652	20	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OAl)(O)	C(CCHH)2(COO)(OAl)	O(CCO)	C(CCCO)(OAl)(O)	C(CCHH)2(COO)(OAl)	O(CCO)	122.2570	0.000	2	122.2570	0.000	2	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CBrCH)(CCHO)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CBrCH)(CCHO)(COO)(OH)	O(CCO)	123.5780	0.000	1	123.5780	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	O(CCO)	124.3493	0.877	3	124.3493	0.768	3	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCCH)(CH3)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCCH)(CH3)(COO)(OH)	O(CCO)	124.5625	1.583	2	124.5625	2.507	2	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCCO)(CCHO)(COO)(OSi)	O(CCO)	C(CCCO)(OC)(O)	C(CCCO)(CCHO)(COO)(OSi)	O(CCO)	121.7523	1.228	3	121.7523	1.509	3	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCCO)(CF3)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCCO)(CF3)(COO)(OH)	O(CCO)	121.8760	1.397	2	121.8760	1.952	2	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCHH)(CCHO)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCHH)(CCHO)(COO)(OH)	O(CCO)	122.7150	0.000	1	122.7150	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCHH)(CF3)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCHH)(CF3)(COO)(OH)	O(CCO)	123.0585	1.653	4	123.0585	2.732	4	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCHH)2(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CCHH)2(COO)(OH)	O(CCO)	124.1913	0.491	3	124.1913	0.241	3	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CCHH)2(COO)(OMo)	O(CCO)	C(CCCO)(OC)(O)	C(CCHH)2(COO)(OMo)	O(CCO)	121.1250	0.000	1	121.1250	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[5]HH)(CF3)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[5]HH)(CF3)(COO)(OH)	O(CCO)	122.8730	0.000	1	122.8730	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(OSi)	O(CCO)	C(CCCO)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(OSi)	O(CCO)	123.4170	0.000	1	123.4170	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6]HH)(CF3)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6]HH)(CF3)(COO)(OH)	O(CCO)	121.6760	0.000	1	121.6760	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	O(CCO)	122.9020	0.000	1	122.9020	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(OH)	O(CCO)	123.7540	1.584	3	123.7540	2.508	3	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(OH)	O(CCO)	124.8025	0.596	2	124.8025	0.355	2	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(OH)	O(CCO)	122.7020	0.000	1	122.7020	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OC)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OC)	O(CCO)	126.4020	0.000	1	126.4020	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OH)	O(CCO)	123.0490	0.000	1	123.0490	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CC[6a]HO)(CBrCH)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HO)(CBrCH)(COO)(OH)	O(CCO)	122.3030	0.000	1	122.3030	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OC)(O)	C(CHOO)(CH3)(COO)(OH)	O(CCO)	C(CCCO)(OC)(O)	C(CHOO)(CH3)(COO)(OH)	O(CCO)	124.3350	1.469	2	124.3350	2.159	2	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OFe)(O)	C(CCHH)2(COO)(OFe)	O(CCO)	C(CCCO)(OFe)(O)	C(CCHH)2(COO)(OFe)	O(CCO)	121.0550	0.000	1	121.0550	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OH)(O)	C(CBrCC)(CH3)(COO)(OH)	O(CCO)	C(CCCO)(OH)(O)	C(CBrCC)(CH3)(COO)(OH)	O(CCO)	122.3800	0.858	2	122.3800	0.737	2	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OH)(O)	C(CCHH)2(COO)(OH)	O(CCO)	C(CCCO)(OH)(O)	C(CCHH)2(COO)(OH)	O(CCO)	122.8035	1.506	15	122.8035	2.269	15	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OH)(O)	C(CC[5]HH)(CCCH)(COO)(OH)	O(CCO)	C(CCCO)(OH)(O)	C(CC[5]HH)(CCCH)(COO)(OH)	O(CCO)	123.4140	0.000	1	123.4140	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OH)(O)	C(CC[6a]HH)(CCHH)(COO)(OH)	O(CCO)	C(CCCO)(OH)(O)	C(CC[6a]HH)(CCHH)(COO)(OH)	O(CCO)	122.9065	0.371	2	122.9065	0.138	2	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OH)(O)	C(CF3)(CH3)(COO)(OH)	O(CCO)	C(CCCO)(OH)(O)	C(CF3)(CH3)(COO)(OH)	O(CCO)	121.7200	0.546	2	121.7200	0.298	2	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OH)(O)	C(CF3)2(COO)(OH)	O(CCO)	C(CCCO)(OH)(O)	C(CF3)2(COO)(OH)	O(CCO)	119.4980	0.000	1	119.4980	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OH)(O)	C(CH3)2(COO)(ON)	O(CCO)	C(CCCO)(OH)(O)	C(CH3)2(COO)(ON)	O(CCO)	123.6090	0.000	1	123.6090	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OMo)(O)	C(CCHH)2(COO)(OMo)	O(CCO)	C(CCCO)(OMo)(O)	C(CCHH)2(COO)(OMo)	O(CCO)	121.2942	1.546	6	121.2942	2.390	6	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(OPd)(O)	C(CH3)2(COO)(ON)	O(CCO)	C(CCCO)(OPd)(O)	C(CH3)2(COO)(ON)	O(CCO)	116.1840	0.000	1	116.1840	0.000	1	122.7590	3.000	69	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:S-2:	C-3:	C(CCCS)(OH)(O)	C(CH3)2(COO)(SC)	O(CCO)	C(CCCS)(OH)(O)	C(CH3)2(COO)(SC)	O(CCO)	121.1447	0.231	3	121.1447	0.053	3	121.1447	0.053	3	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:S-4:C-3:C-2:	C-3:	C(CCCS)(OC)(O)	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	O(CCO)	C(CCCS)(OC)(O)	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	O(CCO)	122.4310	0.000	1	122.4310	0.000	1	122.4310	0.000	1	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C-4:Si-4:C-3:O-2:	C-3:	C(CSiCO)(OC)(O)	C(CCCH)(SiC3)(COO)(OH)	O(CCO)	C(CSiCO)(OC)(O)	C(CCCH)(SiC3)(COO)(OH)	O(CCO)	123.3630	0.000	1	123.3630	0.000	1	123.3630	0.000	1	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:O-2:	C-3:	C(CC[3]2O)(OH)(O)	C(C[3]C[3]2H)2(COO)(OH)	O(CCO)	C(CC[3]2O)(OH)(O)	C(C[3]C[3]2H)2(COO)(OH)	O(CCO)	123.5430	0.000	1	123.5430	0.000	1	123.5430	0.000	1	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:O-2:	C-3:	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	O(CCO)	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	O(CCO)	123.8630	0.000	1	123.8630	0.000	1	123.8687	0.011	3	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:O-2:	C-3:	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(OH)	O(CCO)	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(OH)	O(CCO)	123.9770	0.000	1	123.9770	0.000	1	123.8687	0.011	3	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:O-2:	C-3:	C(CC[5]CO)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	O(CCO)	C(CC[5]CO)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	O(CCO)	123.7660	0.000	1	123.7660	0.000	1	123.8687	0.011	3	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C[6,6]-4:C-4:C-3:O-2:	C-3:	C(CC[6,6]CO)(OH)(O)	C(C[6,6]C[6,6]2H)(CH3)(COO)(OH)	O(CCO)	C(CC[6,6]CO)(OH)(O)	C(C[6,6]C[6,6]2H)(CH3)(COO)(OH)	O(CCO)	123.7200	0.175	2	123.7200	0.031	2	123.7200	0.031	2	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:O-2:	C-3:	C(CC[6]CO)(OC)(O)	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	O(CCO)	C(CC[6]CO)(OC)(O)	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	O(CCO)	120.7200	0.000	1	120.7200	0.000	1	122.2787	2.498	7	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:O-2:	C-3:	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	O(CCO)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	O(CCO)	123.0250	0.806	2	123.0250	0.650	2	122.2787	2.498	7	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:O-2:	C-3:	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CF3)(COO)(OH)	O(CCO)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CF3)(COO)(OH)	O(CCO)	123.2403	0.197	3	123.2403	0.039	3	122.2787	2.498	7	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:O-2:	C-3:	C(CC[6]CO)(OH)(O)	C(C[6]C[6]2H)(CHHO)(COO)(OH)	O(CCO)	C(CC[6]CO)(OH)(O)	C(C[6]C[6]2H)(CHHO)(COO)(OH)	O(CCO)	119.4600	0.000	1	119.4600	0.000	1	122.2787	2.498	7	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(CC[6]2O)(OC)(O)	C(C[6]C[6]2H)2(COO)(OH)	O(CCO)	C(CC[6]2O)(OC)(O)	C(C[6]C[6]2H)2(COO)(OH)	O(CCO)	122.7150	0.000	1	122.7150	0.000	1	122.7150	0.000	1	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:	C-4:O-2:O-1:	Si-4:C-4:C-3:O-2:	C-3:	C(CSiCO)(OH)(O)	C(SiC3)(CH3)(COO)(OH)	O(CCO)	C(CSiCO)(OH)(O)	C(SiC3)(CH3)(COO)(OH)	O(CCO)	123.4535	1.169	2	123.4535	1.366	2	123.4535	1.366	2	123.0208	3.121	112	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:N-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NC)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	C(CCCN)(NC)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	120.7040	1.271	3	120.7040	1.615	3	120.7040	1.615	3	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCC)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCC)(COO)	O(CCO)	125.2450	0.000	1	125.2450	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCO)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCO)(COO)	O(CCO)	124.7590	0.000	1	124.7590	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CH3)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CH3)(COO)2	O(CCO)	124.1337	0.462	4	124.1337	0.214	4	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CHHN)(CCH)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CHHN)(CCH)(COO)	O(CCO)	123.9170	0.683	2	123.9170	0.467	2	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CHHO)(CCH)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CHHO)(CCH)(COO)	O(CCO)	124.0950	0.000	1	124.0950	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)2(CCH)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CCHH)2(CCH)(COO)	O(CCO)	121.7990	0.000	1	121.7990	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)2(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CCHH)2(COO)2	O(CCO)	124.9210	1.043	26	124.9210	1.088	26	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	O(CCO)	122.7850	0.000	1	122.7850	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[5]HH)2(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[5]HH)2(COO)2	O(CCO)	124.8720	0.968	4	124.8720	0.938	4	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[5a]HH)(CCHH)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[5a]HH)(CCHH)(COO)2	O(CCO)	125.8837	0.311	4	125.8837	0.097	4	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[5a]HH)(CC[6a]CH)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[5a]HH)(CC[6a]CH)(COO)2	O(CCO)	122.8015	2.708	2	122.8015	7.331	2	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[5a]HH)2(CC[6a]O)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[5a]HH)2(CC[6a]O)(COO)	O(CCO)	125.8610	0.000	1	125.8610	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)(COO)2	O(CCO)	125.2370	0.348	2	125.2370	0.121	2	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]2H)(CCHH)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]2H)(CCHH)(COO)2	O(CCO)	123.2135	0.544	2	123.2135	0.296	2	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	O(CCO)	124.9950	0.000	1	124.9950	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	O(CCO)	124.6470	0.000	1	124.6470	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)2	O(CCO)	125.1823	1.385	6	125.1823	1.917	6	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	O(CCO)	123.4440	0.000	1	123.4440	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)(CN[5a]HH)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)(CN[5a]HH)(COO)2	O(CCO)	125.4303	0.357	4	125.4303	0.128	4	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)2(CCO)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)2(CCO)(COO)	O(CCO)	124.7445	0.524	4	124.7445	0.274	4	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)2	O(CCO)	125.1769	1.202	8	125.1769	1.445	8	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)2	O(CCO)	125.6737	0.527	4	125.6737	0.278	4	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]HN)(CC[5]HH)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]HN)(CC[5]HH)(COO)2	O(CCO)	125.7775	0.588	2	125.7775	0.345	2	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]HO)(CCHH)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]HO)(CCHH)(COO)2	O(CCO)	125.7225	0.350	2	125.7225	0.123	2	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CH3)2(CCH)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CH3)2(CCH)(COO)	O(CCO)	125.2470	0.000	1	125.2470	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CH3)2(CCO)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CH3)2(CCO)(COO)	O(CCO)	125.8635	1.042	2	125.8635	1.085	2	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CH3)2(CHH)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CH3)2(CHH)(COO)	O(CCO)	126.3010	0.000	1	126.3010	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CH3)2(CNO)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CH3)2(CNO)(COO)	O(CCO)	123.3985	0.194	2	123.3985	0.038	2	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CH3)2(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CH3)2(COO)2	O(CCO)	125.2850	0.272	4	125.2850	0.074	4	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CSeHH)2(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CSeHH)2(COO)2	O(CCO)	126.1908	0.476	4	126.1908	0.226	4	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OC)(O)	C(CSiHH)(CH3)(COO)2	O(CCO)	C(CC3)(OC)(O)	C(CSiHH)(CH3)(COO)2	O(CCO)	125.3320	0.119	3	125.3320	0.014	3	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OCo)(O)	C(CH3)2(CHH)(COO)	O(CCO)	C(CC3)(OCo)(O)	C(CH3)2(CHH)(COO)	O(CCO)	119.5300	0.000	1	119.5300	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OFe)(O)	C(CC[6a]HH)2(COO)2	O(CCO)	C(CC3)(OFe)(O)	C(CC[6a]HH)2(COO)2	O(CCO)	121.3260	0.000	1	121.3260	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OH)(O)	C(CCHH)(CH3)(CNO)(COO)	O(CCO)	C(CC3)(OH)(O)	C(CCHH)(CH3)(CNO)(COO)	O(CCO)	124.7090	0.000	1	124.7090	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OH)(O)	C(CCHH)2(COO)2	O(CCO)	C(CC3)(OH)(O)	C(CCHH)2(COO)2	O(CCO)	122.2010	1.928	3	122.2010	3.716	3	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OH)(O)	C(CH3)2(CCH)(COO)	O(CCO)	C(CC3)(OH)(O)	C(CH3)2(CCH)(COO)	O(CCO)	121.1480	0.000	1	121.1480	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OH)(O)	C(CH3)2(COO)2	O(CCO)	C(CC3)(OH)(O)	C(CH3)2(COO)2	O(CCO)	123.1865	0.569	2	123.1865	0.324	2	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OH)(O)	C(CSiHH)(CH3)(COO)2	O(CCO)	C(CC3)(OH)(O)	C(CSiHH)(CH3)(COO)2	O(CCO)	123.7498	0.659	5	123.7498	0.434	5	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(ONi)(O)	C(CC[6a]HH)2(CHN)(COO)	O(CCO)	C(CC3)(ONi)(O)	C(CC[6a]HH)2(CHN)(COO)	O(CCO)	117.1860	0.000	1	117.1860	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(ONi)(O)	C(CH3)2(COO)2	O(CCO)	C(CC3)(ONi)(O)	C(CH3)2(COO)2	O(CCO)	118.7295	2.119	2	118.7295	4.491	2	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OPd)(O)	C(CH3)2(CCH)(COO)	O(CCO)	C(CC3)(OPd)(O)	C(CH3)2(CCH)(COO)	O(CCO)	119.4730	0.000	1	119.4730	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(OPt)(O)	C(CH3)2(COO)2	O(CCO)	C(CC3)(OPt)(O)	C(CH3)2(COO)2	O(CCO)	118.8530	0.000	1	118.8530	0.000	1	124.4443	3.406	121	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CCCH)(CCHH)(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CCCH)(CCHH)(COO)(NCH)	O(CCO)	123.4570	0.000	1	123.4570	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NCH)	O(CCO)	123.8720	0.000	1	123.8720	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NOO)	O(CCO)	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NOO)	O(CCO)	123.3630	0.000	1	123.3630	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CCCH)(CHHO)(COO)(NHH)	O(CCO)	C(CCCN)(OC)(O)	C(CCCH)(CHHO)(COO)(NHH)	O(CCO)	123.7215	0.504	2	123.7215	0.254	2	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CCHH)(CF3)(COO)(NHH)	O(CCO)	C(CCCN)(OC)(O)	C(CCHH)(CF3)(COO)(NHH)	O(CCO)	116.3130	0.000	1	116.3130	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CCHH)2(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CCHH)2(COO)(NCH)	O(CCO)	123.9103	0.500	3	123.9103	0.250	3	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6]HH)(CCHH)(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6]HH)(CCHH)(COO)(NCH)	O(CCO)	126.4230	0.345	2	126.4230	0.119	2	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6]HH)(CHHO)(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6]HH)(CHHO)(COO)(NCH)	O(CCO)	123.8855	0.155	2	123.8855	0.024	2	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NHS)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NHS)	O(CCO)	124.1955	1.452	2	124.1955	2.107	2	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NOO)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NOO)	O(CCO)	124.9680	0.000	1	124.9680	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	O(CCO)	122.5490	0.000	1	122.5490	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]CH)(CF3)(COO)(NHH)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CF3)(COO)(NHH)	O(CCO)	122.9690	0.194	2	122.9690	0.038	2	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(NCH)	O(CCO)	124.9317	0.786	3	124.9317	0.618	3	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCC)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCC)	O(CCO)	124.8950	0.000	2	124.8950	0.000	2	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCH)	O(CCO)	118.1185	1.067	2	118.1185	1.139	2	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	O(CCO)	124.1270	0.796	2	124.1270	0.634	2	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)2(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)2(COO)(NCH)	O(CCO)	124.7160	0.151	3	124.7160	0.023	3	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)2(COO)(NOO)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)2(COO)(NOO)	O(CCO)	122.3760	0.000	1	122.3760	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(NOO)	O(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(NOO)	O(CCO)	123.5860	1.522	2	123.5860	2.316	2	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CCO)	123.8459	0.976	53	123.8459	0.953	53	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCS)	O(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCS)	O(CCO)	123.8370	0.000	1	123.8370	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NHN)	O(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NHN)	O(CCO)	124.2630	0.000	1	124.2630	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NHS)	O(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NHS)	O(CCO)	124.1371	0.506	7	124.1371	0.256	7	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NCH)	O(CCO)	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NCH)	O(CCO)	124.5236	0.366	8	124.5236	0.134	8	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NCH)	O(CCO)	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NCH)	O(CCO)	123.1947	0.606	3	123.1947	0.367	3	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OH)(O)	C(CH3)2(COO)(NCH)	O(CCO)	C(CCCN)(OH)(O)	C(CH3)2(COO)(NCH)	O(CCO)	122.5943	1.246	8	122.5943	1.552	8	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OH)(O)	C(CH3)2(COO)(NCO)	O(CCO)	C(CCCN)(OH)(O)	C(CH3)2(COO)(NCO)	O(CCO)	123.3950	0.000	1	123.3950	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NCH)	O(CCO)	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NCH)	O(CCO)	122.4210	0.267	2	122.4210	0.071	2	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NHS)	O(CCO)	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NHS)	O(CCO)	124.0060	0.000	1	124.0060	0.000	1	123.7065	2.064	119	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-3:C-3:	C-3:	C(CCCO)(OAl)(O)	C(CCHH)2(OAlU)(COO)	O(CCO)	C(CCCO)(OAl)(O)	C(CCHH)2(OAlU)(COO)	O(CCO)	122.4340	0.000	1	122.4340	0.000	1	118.5973	3.996	7	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-3:C-3:	C-3:	C(CCCO)(OCo)(O)	C(CCHH)2(OCo2)(COO)	O(CCO)	C(CCCO)(OCo)(O)	C(CCHH)2(OCo2)(COO)	O(CCO)	117.4710	0.000	1	117.4710	0.000	1	118.5973	3.996	7	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-3:C-3:	C-3:	C(CCCO)(OCu)(O)	C(CCHH)2(OCuH)(COO)	O(CCO)	C(CCCO)(OCu)(O)	C(CCHH)2(OCuH)(COO)	O(CCO)	119.7220	0.000	1	119.7220	0.000	1	118.5973	3.996	7	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-3:C-3:	C-3:	C(CCCO)(OMn)(O)	C(CCHH)2(OMnH)(COO)	O(CCO)	C(CCCO)(OMn)(O)	C(CCHH)2(OMnH)(COO)	O(CCO)	117.2673	0.835	3	117.2673	0.697	3	118.5973	3.996	7	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-3:C-3:	C-3:	C(CCCO)(ONi)(O)	C(CCHH)2(ONiH)(COO)	O(CCO)	C(CCCO)(ONi)(O)	C(CCHH)2(ONiH)(COO)	O(CCO)	118.7520	0.000	1	118.7520	0.000	1	118.5973	3.996	7	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:C-3:	C-3:	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	O(CCO)	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	O(CCO)	126.3005	0.770	2	126.3005	0.593	2	125.3265	0.879	8	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:C-3:	C-3:	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	O(CCO)	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	O(CCO)	125.2665	0.424	4	125.2665	0.180	4	125.3265	0.879	8	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:C-3:	C-3:	C(CC[5]CC)(OC)(O)	C(C[5]C[5]N[5]H)(CH3)(COO)2	O(CCO)	C(CC[5]CC)(OC)(O)	C(C[5]C[5]N[5]H)(CH3)(COO)2	O(CCO)	124.4725	1.285	2	124.4725	1.651	2	125.3265	0.879	8	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:N-3:	C-3:	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	O(CCO)	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	O(CCO)	123.0200	0.000	1	123.0200	0.000	1	123.3327	0.126	3	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:N-3:	C-3:	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	O(CCO)	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	O(CCO)	123.7180	0.000	1	123.7180	0.000	1	123.3327	0.126	3	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:N-3:	C-3:	C(CC[5]CN)(OC)(O)	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	O(CCO)	C(CC[5]CN)(OC)(O)	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	O(CCO)	123.2600	0.000	1	123.2600	0.000	1	123.3327	0.126	3	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:C-3:	C-3:	C(CC[6]CC)(OC[6,6])(O)	C(C[6]C[6]2H)(CCHH)(COO)2	O(CCO)	C(CC[6]CC)(OC[6,6])(O)	C(C[6]C[6]2H)(CCHH)(COO)2	O(CCO)	125.3663	1.453	4	125.3663	2.111	4	125.3663	2.111	4	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:N-3:	C-3:	C(CC[6]CN)(OC)(O)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	O(CCO)	C(CC[6]CN)(OC)(O)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	O(CCO)	121.9830	0.000	1	121.9830	0.000	1	121.9830	0.000	1	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:S-2:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(SS)(O)	C(CH3)2(COS)(NCH)	O(CCS)	C(CCCN)(SS)(O)	C(CH3)2(COS)(NCH)	O(CCS)	123.3650	0.000	1	123.3650	0.000	1	123.3650	0.000	1	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:	C-4:S-2:O-1:	C[5]-4:C-4:C-3:C-3:	C-3:	C(CC[5]CC)(SC[6a])(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	O(CCS)	C(CC[5]CC)(SC[6a])(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	O(CCS)	120.1405	0.952	2	120.1405	0.907	2	120.1405	0.907	2	123.9064	3.802	269	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:N-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NC)(O)	C(CH3)3(CNO)	O(CCN)	C(CC3)(NC)(O)	C(CH3)3(CNO)	O(CCN)	121.8410	0.000	1	121.8410	0.000	1	121.9460	0.785	3	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:N-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCr)(O)	C(CH3)3(CNO)	O(CCN)	C(CC3)(NCr)(O)	C(CH3)3(CNO)	O(CCN)	122.8800	0.000	1	122.8800	0.000	1	121.9460	0.785	3	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:N-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NV)(O)	C(CH3)3(CNO)	O(CCN)	C(CC3)(NV)(O)	C(CH3)3(CNO)	O(CCN)	121.1170	0.000	1	121.1170	0.000	1	121.9460	0.785	3	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:N-2:O-1:	C[5,6]-4:C-4:C-4:C-3:	C-3:	C(CC[5,6]CC)(NC[6])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	O(CCN)	C(CC[5,6]CC)(NC[6])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	O(CCN)	122.1880	0.000	1	122.1880	0.000	1	122.1880	0.000	1	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CCHO)(CH3)(COO)	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CCHO)(CH3)(COO)	O(CCO)	125.0490	0.000	1	125.0490	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHH)(CH3)2(COO)	O(CCO)	C(CC3)(OC)(O)	C(CCHH)(CH3)2(COO)	O(CCO)	123.9770	0.000	1	123.9770	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	O(CCO)	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	O(CCO)	124.6680	1.475	5	124.6680	2.177	5	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CCHO)(CH3)2(COO)	O(CCO)	C(CC3)(OC)(O)	C(CCHO)(CH3)2(COO)	O(CCO)	124.4970	0.351	2	124.4970	0.123	2	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[5]HH)(CH3)2(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[5]HH)(CH3)2(COO)	O(CCO)	125.6400	0.000	1	125.6400	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)2(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)2(COO)	O(CCO)	125.5580	0.000	1	125.5580	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6]HN)(CH3)2(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6]HN)(CH3)2(COO)	O(CCO)	124.2380	0.000	1	124.2380	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)2(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)2(COO)	O(CCO)	125.3990	0.000	1	125.3990	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)(CH3)2(COO)	O(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)(CH3)2(COO)	O(CCO)	125.2370	0.777	3	125.2370	0.603	3	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CCO)	125.6083	1.361	38	125.6083	1.852	38	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OCo)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OCo)(O)	C(CH3)3(COO)	O(CCO)	119.5000	0.000	1	119.5000	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OCo)(O)	C(CHHN)2(CH3)(COO)	O(CCO)	C(CC3)(OCo)(O)	C(CHHN)2(CH3)(COO)	O(CCO)	122.0340	0.000	1	122.0340	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OFe)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OFe)(O)	C(CH3)3(COO)	O(CCO)	121.0680	1.036	7	121.0680	1.074	7	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OH)(O)	C(CCHH)(CH3)2(COO)	O(CCO)	C(CC3)(OH)(O)	C(CCHH)(CH3)2(COO)	O(CCO)	124.1950	0.000	1	124.1950	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OH)(O)	C(CC[6a]HN)(CH3)2(COO)	O(CCO)	C(CC3)(OH)(O)	C(CC[6a]HN)(CH3)2(COO)	O(CCO)	124.9770	0.000	1	124.9770	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OH)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OH)(O)	C(CH3)3(COO)	O(CCO)	124.1399	1.348	8	124.1399	1.817	8	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OH)(O)	C(CHHN)2(CH3)(COO)	O(CCO)	C(CC3)(OH)(O)	C(CHHN)2(CH3)(COO)	O(CCO)	123.7060	0.000	1	123.7060	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OH)(O)	C(CHHO)(CH3)2(COO)	O(CCO)	C(CC3)(OH)(O)	C(CHHO)(CH3)2(COO)	O(CCO)	122.5140	0.236	4	122.5140	0.056	4	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OH)(O)	C(CN[6]HH)(CH3)2(COO)	O(CCO)	C(CC3)(OH)(O)	C(CN[6]HH)(CH3)2(COO)	O(CCO)	122.5300	0.000	1	122.5300	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OMg)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OMg)(O)	C(CH3)3(COO)	O(CCO)	119.3430	0.595	2	119.3430	0.354	2	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OMn)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OMn)(O)	C(CH3)3(COO)	O(CCO)	120.6340	0.000	1	120.6340	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OMo)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OMo)(O)	C(CH3)3(COO)	O(CCO)	119.3010	0.000	1	119.3010	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(ON)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(ON)(O)	C(CH3)3(COO)	O(CCO)	125.8323	0.550	3	125.8323	0.303	3	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(ONb)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(ONb)(O)	C(CH3)3(COO)	O(CCO)	122.2220	0.000	1	122.2220	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(ONi)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(ONi)(O)	C(CH3)3(COO)	O(CCO)	120.3950	0.723	2	120.3950	0.522	2	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OP)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OP)(O)	C(CH3)3(COO)	O(CCO)	127.0310	0.000	1	127.0310	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OPd)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OPd)(O)	C(CH3)3(COO)	O(CCO)	118.6827	2.185	3	118.6827	4.776	3	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OPt)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OPt)(O)	C(CH3)3(COO)	O(CCO)	122.4230	2.055	5	122.4230	4.223	5	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(ORh)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(ORh)(O)	C(CH3)3(COO)	O(CCO)	116.2410	0.000	1	116.2410	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(ORu)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(ORu)(O)	C(CH3)3(COO)	O(CCO)	119.5940	0.977	2	119.5940	0.955	2	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OW)(O)	C(CH3)3(COO)	O(CCO)	C(CC3)(OW)(O)	C(CH3)3(COO)	O(CCO)	119.4500	0.000	1	119.4500	0.000	1	123.8021	6.686	102	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:N-4:C-3:	C-3:	C(CCCN)(OC)(O)	C(CH3)2(NH3)(COO)	O(CCO)	C(CCCN)(OC)(O)	C(CH3)2(NH3)(COO)	O(CCO)	124.3190	0.095	5	124.3190	0.009	5	124.1104	0.515	7	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:N-4:C-3:	C-3:	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(NH3)(COO)	O(CCO)	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(NH3)(COO)	O(CCO)	123.5890	1.515	2	123.5890	2.294	2	124.1104	0.515	7	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-4:C-3:	C-3:	C(CCCO)(OCo)(O)	C(CCHH)2(OCo3)(COO)	O(CCO)	C(CCCO)(OCo)(O)	C(CCHH)2(OCo3)(COO)	O(CCO)	119.3170	0.000	1	119.3170	0.000	1	119.1415	0.191	6	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-4:C-3:	C-3:	C(CCCO)(OFe)(O)	C(CCHH)2(OFe3)(COO)	O(CCO)	C(CCCO)(OFe)(O)	C(CCHH)2(OFe3)(COO)	O(CCO)	119.7450	0.000	1	119.7450	0.000	1	119.1415	0.191	6	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-4:C-3:	C-3:	C(CCCO)(OMg)(O)	C(CCHH)2(OMg3)(COO)	O(CCO)	C(CCCO)(OMg)(O)	C(CCHH)2(OMg3)(COO)	O(CCO)	119.2030	0.000	1	119.2030	0.000	1	119.1415	0.191	6	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-4:C-3:	C-3:	C(CCCO)(OMn)(O)	C(CCHH)2(OMn3)(COO)	O(CCO)	C(CCCO)(OMn)(O)	C(CCHH)2(OMn3)(COO)	O(CCO)	119.2030	0.000	1	119.2030	0.000	1	119.1415	0.191	6	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-4:C-3:	C-3:	C(CCCO)(ONi)(O)	C(CCHH)2(ONi3)(COO)	O(CCO)	C(CCCO)(ONi)(O)	C(CCHH)2(ONi3)(COO)	O(CCO)	118.9590	0.000	1	118.9590	0.000	1	119.1415	0.191	6	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:C-4:O-4:C-3:	C-3:	C(CCCO)(OZn)(O)	C(CCHH)2(OZn3)(COO)	O(CCO)	C(CCCO)(OZn)(O)	C(CCHH)2(OZn3)(COO)	O(CCO)	118.4220	0.000	1	118.4220	0.000	1	119.1415	0.191	6	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C-4:N-4:C-4:C-3:	C-3:	C(CCCN)(ORh)(O)	C(CSiHH)(NRhHH)(CH3)(COO)	O(CCO)	C(CCCN)(ORh)(O)	C(CSiHH)(NRhHH)(CH3)(COO)	O(CCO)	119.7300	0.000	1	119.7300	0.000	1	119.7300	0.000	1	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C[3,5]-4:C-4:C-4:C-3:	C-3:	C(CC[3,5]CC)(OC)(O)	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	O(CCO)	C(CC[3,5]CC)(OC)(O)	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	O(CCO)	125.4240	0.000	1	125.4240	0.000	1	125.4240	0.000	1	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C[4,6]-4:C-4:C-4:C-3:	C-3:	C(CC[4,6]CC)(OC)(O)	C(C[4,6]C[4,6,6]2H)(CCHH)(CHHO)(COO)	O(CCO)	C(CC[4,6]CC)(OC)(O)	C(C[4,6]C[4,6,6]2H)(CCHH)(CHHO)(COO)	O(CCO)	125.4870	0.000	1	125.4870	0.000	1	125.4870	0.000	1	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-4:C-3:	C-3:	C(CC[6]CC)(OC)(O)	C(C[6]C[5,6]C[6]H)(CH3)2(COO)	O(CCO)	C(CC[6]CC)(OC)(O)	C(C[6]C[5,6]C[6]H)(CH3)2(COO)	O(CCO)	124.7660	0.000	1	124.7660	0.000	1	125.1821	0.791	9	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-4:C-3:	C-3:	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2H)(CH3)2(COO)	O(CCO)	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2H)(CH3)2(COO)	O(CCO)	125.4417	0.787	7	125.4417	0.620	7	125.1821	0.791	9	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	C[6]-4:C-4:C-4:C-3:	C-3:	C(CC[6]CC)(OC)(O)	C(C[6]C[6]O[6]H)(CH3)2(COO)	O(CCO)	C(CC[6]CC)(OC)(O)	C(C[6]C[6]O[6]H)(CH3)2(COO)	O(CCO)	123.7810	0.000	1	123.7810	0.000	1	125.1821	0.791	9	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	N-4:C-4:C-4:C-3:	C-3:	C(CCCN)(OCo)(O)	C(NCoHH)(CHOO)(CH3)(COO)	O(CCO)	C(CCCN)(OCo)(O)	C(NCoHH)(CHOO)(CH3)(COO)	O(CCO)	118.9305	0.624	2	118.9305	0.390	2	119.7236	0.835	5	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	N-4:C-4:C-4:C-3:	C-3:	C(CCCN)(OIr)(O)	C(NIrHH)(CH3)2(COO)	O(CCO)	C(CCCN)(OIr)(O)	C(NIrHH)(CH3)2(COO)	O(CCO)	120.2523	0.654	3	120.2523	0.428	3	119.7236	0.835	5	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:	C-4:O-2:O-1:	S-4:C-4:C-4:C-3:	C-3:	C(CCCS)(OH)(O)	C(SC[6a]OO)(CCCH)(CH3)(COO)	O(CCO)	C(CCCS)(OH)(O)	C(SC[6a]OO)(CCCH)(CH3)(COO)	O(CCO)	121.7910	0.000	1	121.7910	0.000	1	121.7910	0.000	1	123.4829	6.963	137	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:6:3:1:	3:	C-4:O-2:O-1:	C-4:S-6:C-3:H-1:	C-3:	C(CCHS)(OC)(O)	C(CC[6a]HO)(SF5)(COO)(H)	O(CCO)	C(CCHS)(OC)(O)	C(CC[6a]HO)(SF5)(COO)(H)	O(CCO)	122.0550	0.000	1	122.0550	0.000	1	122.0550	0.000	1	122.0550	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	5:3:1:1:	3:	C-4:O-2:O-1:	C-5:C-3:H-1:H-1:	C-3:	C(CCHH)(OAl)(O)	C(CCCOU)(COO)(H)2	O(CCO)	C(CCHH)(OAl)(O)	C(CCCOU)(COO)(H)2	O(CCO)	118.5355	0.931	2	118.5355	0.867	2	118.5355	0.867	2	118.5355	0.867	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:2:1:	6:4:3:1:	3:	C-4:O-2:O-1:	C[3]-6:C-4:C-3:H-1:	C-3:	C(CC[3]CH)(OC[6])(O)	C(C[3]C[3]2H3)(CH3)(COO)(H)	O(CCO)	C(CC[3]CH)(OC[6])(O)	C(C[3]C[3]2H3)(CH3)(COO)(H)	O(CCO)	125.8320	0.000	1	125.8320	0.000	1	125.8320	0.000	1	125.8320	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:C-3:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCC)(O)	C(OC[6a])(CCO)(H)2	O(CCC)	C(CHHO)(CCC)(O)	C(OC[6a])(CCO)(H)2	O(CCC)	118.4760	0.000	1	118.4760	0.000	1	117.2380	3.065	2	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:C-3:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCH)(O)	C(OC[6])(CCO)(H)2	O(CCC)	C(CHHO)(CCH)(O)	C(OC[6])(CCO)(H)2	O(CCC)	116.0000	0.000	1	116.0000	0.000	1	117.2380	3.065	2	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:C-3:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(CCN)(O)	C(SC[5a])(CCO)(H)2	O(CCC)	C(CHHS)(CCN)(O)	C(SC[5a])(CCO)(H)2	O(CCC)	124.1100	0.000	1	124.1100	0.000	1	124.1100	0.000	1	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:N-3:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(NCC)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(CHHO)(NCC)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	119.1576	2.165	9	119.1576	4.686	9	119.4501	2.161	167	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:N-3:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(NCH)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(CHHO)(NCH)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	119.3846	1.186	116	119.3846	1.406	116	119.4501	2.161	167	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:N-3:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(NCN)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(CHHO)(NCN)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	122.3375	0.832	2	122.3375	0.693	2	119.4501	2.161	167	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:N-3:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(NHH)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(CHHO)(NHH)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	118.1700	0.000	1	118.1700	0.000	1	119.4501	2.161	167	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:N-3:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(NHN)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	C(CHHO)(NHN)(O)	C(OC[6a])(CNO)(H)2	O(CCN)	119.5971	1.909	39	119.5971	3.644	39	119.4501	2.161	167	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:N-3:O-1:	S-2:C-3:F-1:F-1:	C-3:	C(CFFS)(NCH)(O)	C(SC[6a])(CNO)(F)2	O(CCN)	C(CFFS)(NCH)(O)	C(SC[6a])(CNO)(F)2	O(CCN)	118.2220	0.000	1	118.2220	0.000	1	118.2220	0.000	1	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:N-3:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(NHH)(O)	C(SC[5])(CNO)(H)2	O(CCN)	C(CHHS)(NHH)(O)	C(SC[5])(CNO)(H)2	O(CCN)	122.0320	0.000	1	122.0320	0.000	1	120.4862	3.295	4	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:N-3:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(NHH)(O)	C(SC[5a])(CNO)(H)2	O(CCN)	C(CHHS)(NHH)(O)	C(SC[5a])(CNO)(H)2	O(CCN)	120.2480	0.000	1	120.2480	0.000	1	120.4862	3.295	4	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:N-3:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(NHH)(O)	C(SC[6])(CNO)(H)2	O(CCN)	C(CHHS)(NHH)(O)	C(SC[6])(CNO)(H)2	O(CCN)	118.0180	0.000	1	118.0180	0.000	1	120.4862	3.295	4	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:1:1:	3:	C-4:N-3:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(NHN)(O)	C(SC[5a])(CNO)(H)2	O(CCN)	C(CHHS)(NHN)(O)	C(SC[5a])(CNO)(H)2	O(CCN)	121.6470	0.000	1	121.6470	0.000	1	120.4862	3.295	4	119.4681	2.350	175	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:3:2:1:	3:	C-4:N-3:O-1:	S-2:C-3:O-2:H-1:	C-3:	C(CHOS)(NCH)(O)	C(SC[6a])(CNO)(OC)(H)	O(CCN)	C(CHOS)(NCH)(O)	C(SC[6a])(CNO)(OC)(H)	O(CCN)	118.1010	0.000	1	118.1010	0.000	1	118.1010	0.000	1	118.1010	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:4:3:1:	3:	C-4:N-3:O-1:	N-2:C-4:C-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(NC[6a])(CH3)(CNO)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(NC[6a])(CH3)(CNO)(H)	O(CCN)	120.3090	0.000	1	120.3090	0.000	1	120.3090	0.000	1	119.0643	6.040	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:4:3:1:	3:	C-4:N-3:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(NCC)(O)	C(OC[6])(CH3)(CNO)(H)	O(CCN)	C(CCHO)(NCC)(O)	C(OC[6])(CH3)(CNO)(H)	O(CCN)	120.5990	0.216	4	120.5990	0.047	4	118.6252	6.249	18	119.0643	6.040	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:4:3:1:	3:	C-4:N-3:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(NCC)(O)	C(OC[6a])(CH3)(CNO)(H)	O(CCN)	C(CCHO)(NCC)(O)	C(OC[6a])(CH3)(CNO)(H)	O(CCN)	117.0113	2.234	10	117.0113	4.991	10	118.6252	6.249	18	119.0643	6.040	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:4:3:1:	3:	C-4:N-3:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(NCH)(O)	C(OC[6a])(CH3)(CNO)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(OC[6a])(CH3)(CNO)(H)	O(CCN)	120.0800	0.259	2	120.0800	0.067	2	118.6252	6.249	18	119.0643	6.040	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:4:3:1:	3:	C-4:N-3:O-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(NHN)(O)	C(OC[6a])(CH3)(CNO)(H)	O(CCN)	C(CCHO)(NHN)(O)	C(OC[6a])(CH3)(CNO)(H)	O(CCN)	121.2920	1.011	2	121.2920	1.022	2	118.6252	6.249	18	119.0643	6.040	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:4:3:1:	3:	C-4:N-3:O-1:	S-2:C-4:C-3:H-1:	C-3:	C(CCHS)(NCH)(O)	C(SC[6a])(CH3)(CNO)(H)	O(CCN)	C(CCHS)(NCH)(O)	C(SC[6a])(CH3)(CNO)(H)	O(CCN)	121.2840	0.635	3	121.2840	0.404	3	121.2840	0.404	3	119.0643	6.040	22	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	2:4:4:3:	3:	C-4:N-3:O-1:	O-2:C-4:C-4:C-3:	C-3:	C(CCCO)(NHO)(O)	C(OC[6a])(CH3)2(CNO)	O(CCN)	C(CCCO)(NHO)(O)	C(OC[6a])(CH3)2(CNO)	O(CCN)	121.4710	0.000	1	121.4710	0.000	1	121.4710	0.000	1	121.4710	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(CBrHH)(CCO)(O)	C(CCO)(Br)(H)2	O(CCC)	C(CBrHH)(CCO)(O)	C(CCO)(Br)(H)2	O(CCC)	123.6660	0.000	1	123.6660	0.000	1	123.6660	0.000	1	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(CCH)(O)	C(CCO)(Cl)3	O(CCC)	C(CCl3)(CCH)(O)	C(CCO)(Cl)3	O(CCC)	115.0300	0.396	2	115.0300	0.157	2	115.0300	0.157	2	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(CCl2H)(CCH)(O)	C(CCO)(Cl)2(H)	O(CCC)	C(CCl2H)(CCH)(O)	C(CCO)(Cl)2(H)	O(CCC)	118.8490	0.000	1	118.8490	0.000	1	118.8490	0.000	1	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(CCC)(O)	C(CCO)(Cl)(H)2	O(CCC)	C(CClHH)(CCC)(O)	C(CCO)(Cl)(H)2	O(CCC)	123.6210	0.000	1	123.6210	0.000	1	121.5149	0.617	15	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(CCH)(O)	C(CCO)(Cl)(H)2	O(CCC)	C(CClHH)(CCH)(O)	C(CCO)(Cl)(H)2	O(CCC)	122.3370	0.000	1	122.3370	0.000	1	121.5149	0.617	15	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(CCN)(O)	C(CCO)(Cl)(H)2	O(CCC)	C(CClHH)(CCN)(O)	C(CCO)(Cl)(H)2	O(CCC)	121.2896	0.488	13	121.2896	0.238	13	121.5149	0.617	15	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(CCC)(O)	C(CCO)(F)3	O(CCC)	C(CF3)(CCC)(O)	C(CCO)(F)3	O(CCC)	114.9876	1.449	7	114.9876	2.099	7	115.1328	2.065	32	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(CCF)(O)	C(CCO)(F)3	O(CCC)	C(CF3)(CCF)(O)	C(CCO)(F)3	O(CCC)	116.2010	0.262	2	116.2010	0.068	2	115.1328	2.065	32	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(CCH)(O)	C(CCO)(F)3	O(CCC)	C(CF3)(CCH)(O)	C(CCO)(F)3	O(CCC)	114.6506	1.316	16	114.6506	1.732	16	115.1328	2.065	32	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(CCN)(O)	C(CCO)(F)3	O(CCC)	C(CF3)(CCN)(O)	C(CCO)(F)3	O(CCC)	116.4445	1.205	6	116.4445	1.452	6	115.1328	2.065	32	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(CHP)(O)	C(CCO)(F)3	O(CCC)	C(CF3)(CHP)(O)	C(CCO)(F)3	O(CCC)	113.8570	0.000	1	113.8570	0.000	1	115.1328	2.065	32	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(CCC)(O)	C(CCO)(H)3	O(CCC)	119.1933	1.904	163	119.1933	3.623	163	119.4135	3.346	388	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCH)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(CCH)(O)	C(CCO)(H)3	O(CCC)	119.1053	1.553	133	119.1053	2.413	133	119.4135	3.346	388	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCN)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(CCN)(O)	C(CCO)(H)3	O(CCC)	120.5271	1.463	65	120.5271	2.141	65	119.4135	3.346	388	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCO)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(CCO)(O)	C(CCO)(H)3	O(CCC)	121.6472	0.966	4	121.6472	0.933	4	119.4135	3.346	388	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCP)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(CCP)(O)	C(CCO)(H)3	O(CCC)	118.3320	1.075	7	118.3320	1.156	7	119.4135	3.346	388	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCS)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(CCS)(O)	C(CCO)(H)3	O(CCC)	118.3061	1.579	12	118.3061	2.493	12	119.4135	3.346	388	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CHH)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(CHH)(O)	C(CCO)(H)3	O(CCC)	122.3240	0.000	1	122.3240	0.000	1	119.4135	3.346	388	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CHN)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(CHN)(O)	C(CCO)(H)3	O(CCC)	122.8990	0.000	1	122.8990	0.000	1	119.4135	3.346	388	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(COO)(O)	C(CCO)(H)3	O(CCC)	C(CH3)(COO)(O)	C(CCO)(H)3	O(CCC)	124.4205	0.610	2	124.4205	0.372	2	119.4135	3.346	388	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Br-1:Br-1:Br-1:	C-3:	C(CBr3)(NHH)(O)	C(CNO)(Br)3	O(CCN)	C(CBr3)(NHH)(O)	C(CNO)(Br)3	O(CCN)	119.1230	0.549	3	119.1230	0.301	3	119.1230	0.301	3	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(CBrHH)(NCC)(O)	C(CNO)(Br)(H)2	O(CCN)	C(CBrHH)(NCC)(O)	C(CNO)(Br)(H)2	O(CCN)	118.1240	0.000	1	118.1240	0.000	1	119.6110	4.422	2	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(CBrHH)(NCH)(O)	C(CNO)(Br)(H)2	O(CCN)	C(CBrHH)(NCH)(O)	C(CNO)(Br)(H)2	O(CCN)	121.0980	0.000	1	121.0980	0.000	1	119.6110	4.422	2	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(NCC)(O)	C(CNO)(Cl)3	O(CCN)	C(CCl3)(NCC)(O)	C(CNO)(Cl)3	O(CCN)	117.9515	0.064	2	117.9515	0.004	2	118.9664	2.460	14	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(NCH)(O)	C(CNO)(Cl)3	O(CCN)	C(CCl3)(NCH)(O)	C(CNO)(Cl)3	O(CCN)	119.6442	0.993	5	119.6442	0.986	5	118.9664	2.460	14	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(NHP)(O)	C(CNO)(Cl)3	O(CCN)	C(CCl3)(NHP)(O)	C(CNO)(Cl)3	O(CCN)	119.4528	0.889	6	119.4528	0.791	6	118.9664	2.460	14	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(NIrH)(O)	C(CNO)(Cl)3	O(CCN)	C(CCl3)(NIrH)(O)	C(CNO)(Cl)3	O(CCN)	114.6890	0.000	1	114.6890	0.000	1	118.9664	2.460	14	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(CCl2H)(NCC)(O)	C(CNO)(Cl)2(H)	O(CCN)	C(CCl2H)(NCC)(O)	C(CNO)(Cl)2(H)	O(CCN)	119.8980	0.000	1	119.8980	0.000	1	122.3973	1.350	7	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(CCl2H)(NHP)(O)	C(CNO)(Cl)2(H)	O(CCN)	C(CCl2H)(NHP)(O)	C(CNO)(Cl)2(H)	O(CCN)	122.7020	0.553	3	122.7020	0.306	3	122.3973	1.350	7	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:	C(CCl2H)(NHS)(O)	C(CNO)(Cl)2(H)	O(CCN)	C(CCl2H)(NHS)(O)	C(CNO)(Cl)2(H)	O(CCN)	122.9257	0.254	3	122.9257	0.064	3	122.3973	1.350	7	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:F-1:F-1:	C-3:	C(CClFF)(NHP)(O)	C(CNO)(Cl)(F)2	O(CCN)	C(CClFF)(NHP)(O)	C(CNO)(Cl)(F)2	O(CCN)	118.6993	0.242	4	118.6993	0.059	4	118.6993	0.059	4	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(NCC)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(CClHH)(NCC)(O)	C(CNO)(Cl)(H)2	O(CCN)	122.4600	0.000	1	122.4600	0.000	1	119.3204	8.235	16	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(NCH)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(CClHH)(NCH)(O)	C(CNO)(Cl)(H)2	O(CCN)	118.8382	2.772	13	118.8382	7.685	13	119.3204	8.235	16	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(NHP)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(CClHH)(NHP)(O)	C(CNO)(Cl)(H)2	O(CCN)	123.4860	0.000	1	123.4860	0.000	1	119.3204	8.235	16	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(NHS)(O)	C(CNO)(Cl)(H)2	O(CCN)	C(CClHH)(NHS)(O)	C(CNO)(Cl)(H)2	O(CCN)	118.2840	0.000	1	118.2840	0.000	1	119.3204	8.235	16	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(NCC)(O)	C(CNO)(F)3	O(CCN)	C(CF3)(NCC)(O)	C(CNO)(F)3	O(CCN)	116.7347	0.454	12	116.7347	0.206	12	117.5811	0.904	32	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(NCH)(O)	C(CNO)(F)3	O(CCN)	C(CF3)(NCH)(O)	C(CNO)(F)3	O(CCN)	117.9937	0.675	17	117.9937	0.456	17	117.5811	0.904	32	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(NHP)(O)	C(CNO)(F)3	O(CCN)	C(CF3)(NHP)(O)	C(CNO)(F)3	O(CCN)	118.6287	1.359	3	118.6287	1.846	3	117.5811	0.904	32	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:F-1:F-1:H-1:	C-3:	C(CFFH)(NCC)(O)	C(CNO)(F)2(H)	O(CCN)	C(CFFH)(NCC)(O)	C(CNO)(F)2(H)	O(CCN)	119.0936	1.078	5	119.0936	1.162	5	119.0936	1.162	5	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NCC)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NCC)(O)	C(CNO)(H)3	O(CCN)	121.2785	4.748	229	121.2785	22.541	229	121.7553	8.801	638	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NCH)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NCH)(O)	C(CNO)(H)3	O(CCN)	121.8730	0.813	300	121.8730	0.662	300	121.7553	8.801	638	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NCN)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NCN)(O)	C(CNO)(H)3	O(CCN)	122.9287	0.956	17	122.9287	0.914	17	121.7553	8.801	638	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NCO)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NCO)(O)	C(CNO)(H)3	O(CCN)	122.7682	0.724	5	122.7682	0.524	5	121.7553	8.801	638	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NHH)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NHH)(O)	C(CNO)(H)3	O(CCN)	120.5574	0.610	17	120.5574	0.372	17	121.7553	8.801	638	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NHN)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NHN)(O)	C(CNO)(H)3	O(CCN)	122.2914	0.648	48	122.2914	0.419	48	121.7553	8.801	638	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NHO)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NHO)(O)	C(CNO)(H)3	O(CCN)	122.7760	0.242	2	122.7760	0.058	2	121.7553	8.801	638	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NHP)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NHP)(O)	C(CNO)(H)3	O(CCN)	122.0170	0.000	1	122.0170	0.000	1	121.7553	8.801	638	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NHS)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NHS)(O)	C(CNO)(H)3	O(CCN)	123.9906	0.850	17	123.9906	0.722	17	121.7553	8.801	638	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NNS)(O)	C(CNO)(H)3	O(CCN)	C(CH3)(NNS)(O)	C(CNO)(H)3	O(CCN)	123.3520	0.061	2	123.3520	0.004	2	121.7553	8.801	638	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:N-3:O-1:	C-3:H-1:H-1:I-1:	C-3:	C(CHHI)(NCH)(O)	C(CNO)(H)2(I)	O(CCN)	C(CHHI)(NCH)(O)	C(CNO)(H)2(I)	O(CCN)	121.3470	0.000	1	121.3470	0.000	1	121.3470	0.000	1	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:O-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OCH)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OCH)(O)	C(COO)(H)3	O(CCO)	127.9090	0.000	1	127.9090	0.000	1	125.7355	9.448	2	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:1:1:1:	3:	C-4:O-3:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OHO)(O)	C(COO)(H)3	O(CCO)	C(CH3)(OHO)(O)	C(COO)(H)3	O(CCO)	123.5620	0.000	1	123.5620	0.000	1	125.7355	9.448	2	120.5723	8.684	1163	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:C-3:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(CCC)(O)	C(CCO)(CN)(H)2	O(CCC)	C(CCHH)(CCC)(O)	C(CCO)(CN)(H)2	O(CCC)	119.5360	0.000	1	119.5360	0.000	1	119.5360	0.000	1	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:C-3:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CCH)(O)	C(CCO)(OC)(H)2	O(CCC)	C(CHHO)(CCH)(O)	C(CCO)(OC)(H)2	O(CCC)	117.3810	1.420	2	117.3810	2.016	2	117.3810	2.016	2	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CNO)(CN)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CNO)(CN)(H)2	O(CCN)	119.4870	0.000	1	119.4870	0.000	1	121.9038	1.901	17	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CNO)(CN)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CNO)(CN)(H)2	O(CCN)	120.1655	0.473	2	120.1655	0.224	2	121.9038	1.901	17	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(NHN)(O)	C(CNO)(CN)(H)2	O(CCN)	C(CCHH)(NHN)(O)	C(CNO)(CN)(H)2	O(CCN)	122.3248	1.103	14	122.3248	1.217	14	121.9038	1.901	17	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(CNO)(NH)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(CNO)(NH)(H)2	O(CCN)	120.8570	0.000	1	120.8570	0.000	1	119.6665	1.028	4	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(CNO)(NS)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(CNO)(NS)(H)2	O(CCN)	119.7160	0.000	2	119.7160	0.000	2	119.6665	1.028	4	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:N-2:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(CNO)(NN)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(CNO)(NN)(H)2	O(CCN)	118.3770	0.000	1	118.3770	0.000	1	119.6665	1.028	4	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(NCC)(O)	C(CNO)(OC)(H)2	O(CCN)	C(CHHO)(NCC)(O)	C(CNO)(OC)(H)2	O(CCN)	120.8945	0.529	11	120.8945	0.280	11	120.2615	2.591	31	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(NCH)(O)	C(CNO)(OC)(H)2	O(CCN)	C(CHHO)(NCH)(O)	C(CNO)(OC)(H)2	O(CCN)	119.7724	0.892	7	119.7724	0.796	7	120.2615	2.591	31	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(NCH)(O)	C(CNO)(ON)(H)2	O(CCN)	C(CHHO)(NCH)(O)	C(CNO)(ON)(H)2	O(CCN)	119.1290	0.000	1	119.1290	0.000	1	120.2615	2.591	31	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(NCS)(O)	C(CNO)(OC)(H)2	O(CCN)	C(CHHO)(NCS)(O)	C(CNO)(OC)(H)2	O(CCN)	123.1570	0.453	2	123.1570	0.205	2	120.2615	2.591	31	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(NHH)(O)	C(CNO)(OC)(H)2	O(CCN)	C(CHHO)(NHH)(O)	C(CNO)(OC)(H)2	O(CCN)	119.4814	2.545	7	119.4814	6.479	7	120.2615	2.591	31	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(NHN)(O)	C(CNO)(ON)(H)2	O(CCN)	C(CHHO)(NHN)(O)	C(CNO)(ON)(H)2	O(CCN)	119.3490	0.305	3	119.3490	0.093	3	120.2615	2.591	31	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(NHN)(O)	C(CNO)(SC)(H)2	O(CCN)	C(CHHS)(NHN)(O)	C(CNO)(SC)(H)2	O(CCN)	121.0543	0.295	3	121.0543	0.087	3	121.0968	0.093	5	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(NNiC)(O)	C(CNO)(SNi)(H)2	O(CCN)	C(CHHS)(NNiC)(O)	C(CNO)(SNi)(H)2	O(CCN)	121.4650	0.000	1	121.4650	0.000	1	121.0968	0.093	5	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:1:1:	3:	C-4:N-3:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(NReC)(O)	C(CNO)(SRe)(H)2	O(CCN)	C(CHHS)(NReC)(O)	C(CNO)(SRe)(H)2	O(CCN)	120.8560	0.000	1	120.8560	0.000	1	121.0968	0.093	5	120.6487	2.924	60	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:2:1:	3:	C-4:C-3:O-1:	C-3:S-2:S-2:H-1:	C-3:	C(CHSS)(CNO)(O)	C(CCO)(SC)2(H)	O(CCC)	C(CHSS)(CNO)(O)	C(CCO)(SC)2(H)	O(CCC)	123.8600	0.000	1	123.8600	0.000	1	123.8600	0.000	1	121.0660	15.613	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:2:1:	3:	C-4:N-3:O-1:	C-3:C-2:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CNO)(CN)(OH)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CNO)(CN)(OH)(H)	O(CCN)	118.2720	0.000	1	118.2720	0.000	1	118.2720	0.000	1	121.0660	15.613	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:2:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:O-2:C-3:H-1:	C-3:	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(OC[6a])(CNO)(H)	O(CCN)	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(OC[6a])(CNO)(H)	O(CCN)	118.8475	0.186	2	118.8475	0.035	2	118.8475	0.035	2	118.8475	0.035	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(O)	C(CCH)(CCO)(H)2	O(CCC)	C(CCHH)(CCC)(O)	C(CCH)(CCO)(H)2	O(CCC)	122.3150	0.000	1	122.3150	0.000	1	119.6517	4.190	4	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(O)	C(CCO)(COO)(H)2	O(CCC)	C(CCHH)(CCH)(O)	C(CCO)(COO)(H)2	O(CCC)	119.2515	1.299	2	119.2515	1.687	2	119.6517	4.190	4	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCP)(O)	C(CCO)(COO)(H)2	O(CCC)	C(CCHH)(CCP)(O)	C(CCO)(COO)(H)2	O(CCC)	117.7890	0.000	1	117.7890	0.000	1	119.6517	4.190	4	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(O)	C(CCO)(NCS)(H)2	O(CCC)	C(CHHN)(CCH)(O)	C(CCO)(NCS)(H)2	O(CCC)	119.1953	2.366	4	119.1953	5.600	4	119.1953	5.600	4	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:C-3:Br-1:H-1:	C-3:	C(CC[6a]BrH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Br)(H)	O(CCC)	C(CC[6a]BrH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Br)(H)	O(CCC)	123.8310	0.000	1	123.8310	0.000	1	123.8310	0.000	1	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:C-3:Cl-1:H-1:	C-3:	C(CC[6a]ClH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Cl)(H)	O(CCC)	C(CC[6a]ClH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Cl)(H)	O(CCC)	122.3672	0.551	4	122.3672	0.304	4	122.3672	0.304	4	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCC)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CCC)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	120.6240	0.000	1	120.6240	0.000	1	119.9191	7.048	7	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	118.8250	3.577	2	118.8250	12.792	2	119.9191	7.048	7	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	119.0587	1.983	3	119.0587	3.931	3	119.9191	7.048	7	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[6a]O)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CC[6a]O)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	123.9840	0.000	1	123.9840	0.000	1	119.9191	7.048	7	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CC[5a]N)(O)	C(N[5]C[5,6a]C[5])(CCO)(H)2	O(CCC)	C(CN[5]HH)(CC[5a]N)(O)	C(N[5]C[5,6a]C[5])(CCO)(H)2	O(CCC)	120.8180	0.000	1	120.8180	0.000	1	120.8180	0.000	1	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:Cl-1:Cl-1:	C-3:	C(CCl2C)(NCH)(O)	C(CNO)2(Cl)2	O(CCN)	C(CCl2C)(NCH)(O)	C(CNO)2(Cl)2	O(CCN)	118.4470	0.792	2	118.4470	0.627	2	118.4470	0.627	2	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(CCFF)(NCH)(O)	C(CCC)(CNO)(F)2	O(CCN)	C(CCFF)(NCH)(O)	C(CCC)(CNO)(F)2	O(CCN)	118.7170	0.000	1	118.7170	0.000	1	117.3536	1.533	5	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(CCFF)(NCH)(O)	C(CNO)2(F)2	O(CCN)	C(CCFF)(NCH)(O)	C(CNO)2(F)2	O(CCN)	117.9245	0.431	2	117.9245	0.185	2	117.3536	1.533	5	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(CCFF)(NFeC)(O)	C(CNO)2(F)2	O(CCN)	C(CCFF)(NFeC)(O)	C(CNO)2(F)2	O(CCN)	116.1010	0.547	2	116.1010	0.300	2	117.3536	1.533	5	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:F-1:H-1:	C-3:	C(CCFH)(NCH)(O)	C(CNO)(COO)(F)(H)	O(CCN)	C(CCFH)(NCH)(O)	C(CNO)(COO)(F)(H)	O(CCN)	118.7550	0.000	1	118.7550	0.000	1	118.2859	2.223	7	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:F-1:H-1:	C-3:	C(CCFH)(NCH)(O)	C(CNO)2(F)(H)	O(CCN)	C(CCFH)(NCH)(O)	C(CNO)2(F)(H)	O(CCN)	119.2373	0.285	4	119.2373	0.081	4	118.2859	2.223	7	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:F-1:H-1:	C-3:	C(CCFH)(NCuC)(O)	C(CNO)2(F)(H)	O(CCN)	C(CCFH)(NCuC)(O)	C(CNO)2(F)(H)	O(CCN)	116.1485	0.339	2	116.1485	0.115	2	118.2859	2.223	7	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CCH)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CCH)(CNO)(H)2	O(CCN)	123.0690	0.000	1	123.0690	0.000	1	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CCH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CCH)(CNO)(H)2	O(CCN)	121.2209	0.571	7	121.2209	0.327	7	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CCO)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CCO)(CNO)(H)2	O(CCN)	121.9440	0.000	1	121.9440	0.000	1	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CNO)(COO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CNO)(COO)(H)2	O(CCN)	121.4730	0.000	1	121.4730	0.000	1	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CNO)2(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CNO)2(H)2	O(CCN)	121.3197	0.594	6	121.3197	0.353	6	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NCoC)(O)	C(CNO)2(H)2	O(CCN)	C(CCHH)(NCoC)(O)	C(CNO)2(H)2	O(CCN)	117.6190	1.786	3	117.6190	3.189	3	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NCuC)(O)	C(CNO)2(H)2	O(CCN)	C(CCHH)(NCuC)(O)	C(CNO)2(H)2	O(CCN)	115.7593	0.688	3	115.7593	0.473	3	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CNO)2(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CNO)2(H)2	O(CCN)	120.5070	0.542	2	120.5070	0.293	2	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NHN)(O)	C(CNO)2(H)2	O(CCN)	C(CCHH)(NHN)(O)	C(CNO)2(H)2	O(CCN)	121.1235	0.064	2	121.1235	0.004	2	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NNiC)(O)	C(CNO)2(H)2	O(CCN)	C(CCHH)(NNiC)(O)	C(CNO)2(H)2	O(CCN)	115.7053	0.413	4	115.7053	0.170	4	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NPdC)(O)	C(CNO)2(H)2	O(CCN)	C(CCHH)(NPdC)(O)	C(CNO)2(H)2	O(CCN)	115.4513	0.445	4	115.4513	0.198	4	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NRuC)(O)	C(CC[6]N)(CNO)(H)2	O(CCN)	C(CCHH)(NRuC)(O)	C(CC[6]N)(CNO)(H)2	O(CCN)	122.3760	0.000	1	122.3760	0.000	1	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NRuC)(O)	C(CC[6a]N)(CNO)(H)2	O(CCN)	C(CCHH)(NRuC)(O)	C(CC[6a]N)(CNO)(H)2	O(CCN)	125.5390	0.000	1	125.5390	0.000	1	119.4135	8.662	36	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCC)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(CHHN)(NCC)(O)	C(CNO)(NCC)(H)2	O(CCN)	120.2839	0.957	112	120.2839	0.916	112	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCC)(O)	C(CNO)(NCH)(H)2	O(CCN)	C(CHHN)(NCC)(O)	C(CNO)(NCH)(H)2	O(CCN)	120.0720	0.964	4	120.0720	0.929	4	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCC)(O)	C(CNO)(NCS)(H)2	O(CCN)	C(CHHN)(NCC)(O)	C(CNO)(NCS)(H)2	O(CCN)	119.9215	1.426	2	119.9215	2.034	2	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(CNO)(NCC)(H)2	O(CCN)	120.7409	1.561	16	120.7409	2.438	16	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(CNO)(NCH)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(CNO)(NCH)(H)2	O(CCN)	121.0968	1.249	127	121.0968	1.561	127	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(CNO)(NCN)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(CNO)(NCN)(H)2	O(CCN)	119.0310	0.000	1	119.0310	0.000	1	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(CNO)(NCO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(CNO)(NCO)(H)2	O(CCN)	121.9015	0.750	4	121.9015	0.563	4	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(CNO)(NHH)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(CNO)(NHH)(H)2	O(CCN)	119.2580	0.000	1	119.2580	0.000	1	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCN)(O)	C(CNO)(NCH)(H)2	O(CCN)	C(CHHN)(NCN)(O)	C(CNO)(NCH)(H)2	O(CCN)	122.7540	0.000	1	122.7540	0.000	1	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCO)(O)	C(CNO)(NCS)(H)2	O(CCN)	C(CHHN)(NCO)(O)	C(CNO)(NCS)(H)2	O(CCN)	118.2250	0.000	1	118.2250	0.000	1	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCoC)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(CHHN)(NCoC)(O)	C(CNO)(NCC)(H)2	O(CCN)	119.8810	0.514	3	119.8810	0.264	3	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(CNO)(NCC)(H)2	O(CCN)	120.4021	1.417	35	120.4021	2.007	35	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(CNO)(NCH)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(CNO)(NCH)(H)2	O(CCN)	120.5247	1.475	14	120.5247	2.174	14	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(CNO)(NCN)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(CNO)(NCN)(H)2	O(CCN)	119.2605	1.442	4	119.2605	2.081	4	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NHN)(O)	C(CNO)(NCH)(H)2	O(CCN)	C(CHHN)(NHN)(O)	C(CNO)(NCH)(H)2	O(CCN)	122.4370	0.431	2	122.4370	0.186	2	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NHN)(O)	C(CNO)(NCN)(H)2	O(CCN)	C(CHHN)(NHN)(O)	C(CNO)(NCN)(H)2	O(CCN)	120.5716	0.569	34	120.5716	0.324	34	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NHN)(O)	C(CNO)(NHS)(H)2	O(CCN)	C(CHHN)(NHN)(O)	C(CNO)(NHS)(H)2	O(CCN)	121.5895	1.221	11	121.5895	1.490	11	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NHO)(O)	C(CNO)(NCN)(H)2	O(CCN)	C(CHHN)(NHO)(O)	C(CNO)(NCN)(H)2	O(CCN)	120.2447	0.389	3	120.2447	0.152	3	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NZnC)(O)	C(CNO)(NCC)(H)2	O(CCN)	C(CHHN)(NZnC)(O)	C(CNO)(NCC)(H)2	O(CCN)	119.8707	0.488	3	119.8707	0.238	3	120.6619	1.501	378	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:S-3:H-1:H-1:	C-3:	C(CHHS)(NHH)(O)	C(CNO)(SCO)(H)2	O(CCN)	C(CHHS)(NHH)(O)	C(CNO)(SCO)(H)2	O(CCN)	120.9491	1.031	7	120.9491	1.064	7	120.9491	1.064	7	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5]-3:C-3:F-1:F-1:	C-3:	C(CC[5]FF)(NC[6a]H)(O)	C(C[5]C[5]2)(CNO)(F)2	O(CCN)	C(CC[5]FF)(NC[6a]H)(O)	C(C[5]C[5]2)(CNO)(F)2	O(CCN)	118.3180	0.000	1	118.3180	0.000	1	118.3180	0.000	1	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NCC)(O)	C(C[5]N[5,6]C[5])(CNO)(H)2	O(CCN)	C(CC[5]HH)(NCC)(O)	C(C[5]N[5,6]C[5])(CNO)(H)2	O(CCN)	119.6830	0.000	1	119.6830	0.000	1	121.4433	3.701	3	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]2)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]2)(CNO)(H)2	O(CCN)	121.1500	0.000	1	121.1500	0.000	1	121.4433	3.701	3	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NC[6a]H)(O)	C(C[5]C[5]N[5])(CNO)(H)2	O(CCN)	C(CC[5]HH)(NC[6a]H)(O)	C(C[5]C[5]N[5])(CNO)(H)2	O(CCN)	123.4970	0.000	1	123.4970	0.000	1	121.4433	3.701	3	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:F-1:F-1:	C-3:	C(CC[5a]FF)(NC[6a]H)(O)	C(C[5a]C[5a]N[5a])(CNO)(F)2	O(CCN)	C(CC[5a]FF)(NC[6a]H)(O)	C(C[5a]C[5a]N[5a])(CNO)(F)2	O(CCN)	121.0240	0.000	1	121.0240	0.000	1	121.0240	0.000	1	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NCC)(O)	C(C[5a]C[5a]S[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NCC)(O)	C(C[5a]C[5a]S[5a])(CNO)(H)2	O(CCN)	118.8260	0.000	1	118.8260	0.000	1	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	121.1850	0.000	1	121.1850	0.000	1	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NCH)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NCH)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	120.3250	1.322	3	120.3250	1.747	3	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NCN)(O)	C(C[5a]C[5a]S[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NCN)(O)	C(C[5a]C[5a]S[5a])(CNO)(H)2	O(CCN)	121.6240	0.085	3	121.6240	0.007	3	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NC[5a]H)(O)	C(C[5a]C[5a]S[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NC[5a]H)(O)	C(C[5a]C[5a]S[5a])(CNO)(H)2	O(CCN)	122.4637	0.713	3	122.4637	0.508	3	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NC[6a]2)(O)	C(C[5a]N[5a]2)(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NC[6a]2)(O)	C(C[5a]N[5a]2)(CNO)(H)2	O(CCN)	121.7790	0.000	1	121.7790	0.000	1	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	120.7180	0.000	1	120.7180	0.000	1	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NC[6a]H)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NC[6a]H)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	121.1940	0.597	7	121.1940	0.356	7	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NHH)(O)	C(C[5a]N[5a]O[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NHH)(O)	C(C[5a]N[5a]O[5a])(CNO)(H)2	O(CCN)	120.1890	0.000	1	120.1890	0.000	1	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	122.1497	0.799	11	122.1497	0.638	11	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a]2)(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a]2)(CNO)(H)2	O(CCN)	121.7510	0.000	1	121.7510	0.000	1	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	121.5535	0.920	2	121.5535	0.846	2	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NHN)(O)	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NHN)(O)	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	O(CCN)	121.4300	0.000	1	121.4300	0.000	1	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(NN[5]H)(O)	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	O(CCN)	C(CC[5a]HH)(NN[5]H)(O)	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	O(CCN)	122.5635	1.061	2	122.5635	1.127	2	121.5620	1.058	38	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]2)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]2)(CNO)(H)2	O(CCN)	120.9860	0.000	1	120.9860	0.000	1	120.8577	0.174	3	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]N[6])(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]N[6])(CNO)(H)2	O(CCN)	120.7935	0.568	2	120.7935	0.322	2	120.8577	0.174	3	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:Cl-1:H-1:	C-3:	C(CC[6a]ClH)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(Cl)(H)	O(CCN)	C(CC[6a]ClH)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(Cl)(H)	O(CCN)	120.5300	0.000	1	120.5300	0.000	1	119.3012	6.982	5	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:Cl-1:H-1:	C-3:	C(CC[6a]ClH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(Cl)(H)	O(CCN)	C(CC[6a]ClH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(Cl)(H)	O(CCN)	118.9940	2.946	4	118.9940	8.680	4	119.3012	6.982	5	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:F-1:F-1:	C-3:	C(CC[6a]FF)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(F)2	O(CCN)	C(CC[6a]FF)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(F)2	O(CCN)	118.2685	0.588	2	118.2685	0.345	2	118.2685	0.345	2	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:F-1:H-1:	C-3:	C(CC[6a]FH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(F)(H)	O(CCN)	C(CC[6a]FH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(F)(H)	O(CCN)	117.5660	0.000	1	117.5660	0.000	1	118.7095	2.615	2	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:F-1:H-1:	C-3:	C(CC[6a]FH)(NHS)(O)	C(C[6a]C[6a]2)(CNO)(F)(H)	O(CCN)	C(CC[6a]FH)(NHS)(O)	C(C[6a]C[6a]2)(CNO)(F)(H)	O(CCN)	119.8530	0.000	1	119.8530	0.000	1	118.7095	2.615	2	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	121.1386	1.690	18	121.1386	2.857	18	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[5,6a]C[6a])(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[5,6a]C[6a])(CNO)(H)2	O(CCN)	122.4830	0.000	1	122.4830	0.000	1	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	O(CCN)	121.1443	1.173	3	121.1443	1.376	3	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	121.6776	1.397	25	121.6776	1.951	25	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NCO)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NCO)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	123.3740	0.000	1	123.3740	0.000	1	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NCS)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NCS)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	122.6312	0.586	4	122.6312	0.343	4	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[4]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[4]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	123.1980	0.000	1	123.1980	0.000	1	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[5]O)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[5]O)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	123.4270	0.000	1	123.4270	0.000	1	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	O(CCN)	123.6940	0.000	1	123.6940	0.000	1	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	122.8104	1.081	18	122.8104	1.169	18	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[5a]S)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[5a]S)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	123.2130	0.000	1	123.2130	0.000	1	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	123.1010	0.000	1	123.1010	0.000	1	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[6a]2)(O)	C(C[6a]C[6a]N[6a])(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[6a]2)(O)	C(C[6a]C[6a]N[6a])(CNO)(H)2	O(CCN)	121.6790	1.807	2	121.6790	3.267	2	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	122.0040	0.069	2	122.0040	0.005	2	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	O(CCN)	122.0704	0.869	7	122.0704	0.755	7	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	121.8826	0.762	23	121.8826	0.580	23	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	O(CCN)	121.5440	0.000	1	121.5440	0.000	1	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[6a]Pd)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NC[6a]Pd)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	118.9647	0.740	3	118.9647	0.547	3	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	121.2290	0.819	9	121.2290	0.671	9	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	122.9017	0.683	24	122.9017	0.466	24	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NHN)(O)	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NHN)(O)	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	O(CCN)	121.7970	0.000	1	121.7970	0.000	1	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CC[6a]HH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCN)	122.6640	0.000	1	122.6640	0.000	1	122.0151	1.723	148	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCC)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	C(CHHN)(NCC)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	120.7374	0.151	5	120.7374	0.023	5	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NC[3]C)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NC[3]C)(CNO)(H)2	O(CCN)	119.3510	0.996	4	119.3510	0.992	4	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NC[5,6]H)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NC[5,6]H)(CNO)(H)2	O(CCN)	120.2780	0.000	1	120.2780	0.000	1	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NC[6]H)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NC[6]H)(CNO)(H)2	O(CCN)	117.7230	0.000	1	117.7230	0.000	1	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	120.3273	1.807	3	120.3273	3.266	3	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NC[6a]H)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NC[6a]H)(CNO)(H)2	O(CCN)	120.5862	1.493	4	120.5862	2.230	4	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NMnC)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NMnC)(CNO)(H)2	O(CCN)	120.4010	0.000	1	120.4010	0.000	1	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NMoC)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NMoC)(CNO)(H)2	O(CCN)	118.6740	1.037	2	118.6740	1.075	2	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NPdC)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NPdC)(CNO)(H)2	O(CCN)	121.3790	0.000	1	121.3790	0.000	1	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NReC)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NReC)(CNO)(H)2	O(CCN)	120.9260	0.000	1	120.9260	0.000	1	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCoC)(O)	C(NCoC)(CNO)(H)2	O(CCN)	C(CHHN)(NCoC)(O)	C(NCoC)(CNO)(H)2	O(CCN)	123.6880	0.000	1	123.6880	0.000	1	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCuC)(O)	C(NCuC)(CNO)(H)2	O(CCN)	C(CHHN)(NCuC)(O)	C(NCuC)(CNO)(H)2	O(CCN)	118.9812	0.912	5	118.9812	0.832	5	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(NC[6a]C)(CNO)(H)2	O(CCN)	121.6855	1.719	2	121.6855	2.955	2	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(NC[6a]H)(CNO)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(NC[6a]H)(CNO)(H)2	O(CCN)	117.8060	0.000	1	117.8060	0.000	1	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NHN)(O)	C(NC[6a]H)(CNO)(H)2	O(CCN)	C(CHHN)(NHN)(O)	C(NC[6a]H)(CNO)(H)2	O(CCN)	121.1350	0.335	2	121.1350	0.112	2	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NNiC)(O)	C(NNiC)(CNO)(H)2	O(CCN)	C(CHHN)(NNiC)(O)	C(NNiC)(CNO)(H)2	O(CCN)	120.3468	0.529	6	120.3468	0.280	6	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NTcC)(O)	C(NTcC)(CNO)(H)2	O(CCN)	C(CHHN)(NTcC)(O)	C(NTcC)(CNO)(H)2	O(CCN)	121.7610	0.000	1	121.7610	0.000	1	120.2038	1.923	41	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[4]-3:C-3:H-1:H-1:	C-3:	C(CN[4]HH)(NHH)(O)	C(N[4]C[4]2)(CNO)(H)2	O(CCN)	C(CN[4]HH)(NHH)(O)	C(N[4]C[4]2)(CNO)(H)2	O(CCN)	119.0810	0.000	1	119.0810	0.000	1	119.0810	0.000	1	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NCC)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(CN[5]HH)(NCC)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	120.2573	0.989	12	120.2573	0.977	12	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NCH)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(CN[5]HH)(NCH)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	121.2997	2.053	6	121.2997	4.216	6	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NC[6a]2)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(CN[5]HH)(NC[6a]2)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	121.2090	0.000	1	121.2090	0.000	1	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NC[6a]C)(O)	C(N[5]C[5,6a]C[5])(CNO)(H)2	O(CCN)	C(CN[5]HH)(NC[6a]C)(O)	C(N[5]C[5,6a]C[5])(CNO)(H)2	O(CCN)	120.7340	0.000	1	120.7340	0.000	1	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NC[6a]H)(O)	C(N[5]C[5,6a]C[5])(CNO)(H)2	O(CCN)	C(CN[5]HH)(NC[6a]H)(O)	C(N[5]C[5,6a]C[5])(CNO)(H)2	O(CCN)	121.9480	0.000	1	121.9480	0.000	1	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NC[6a]H)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(CN[5]HH)(NC[6a]H)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	121.7624	0.902	18	121.7624	0.814	18	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NC[6a]H)(O)	C(N[5]C[5]S[5])(CNO)(H)2	O(CCN)	C(CN[5]HH)(NC[6a]H)(O)	C(N[5]C[5]S[5])(CNO)(H)2	O(CCN)	122.8350	0.000	1	122.8350	0.000	1	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NHH)(O)	C(N[5]C[5,6a]C[5])(CNO)(H)2	O(CCN)	C(CN[5]HH)(NHH)(O)	C(N[5]C[5,6a]C[5])(CNO)(H)2	O(CCN)	117.5547	0.872	3	117.5547	0.761	3	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NHH)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(CN[5]HH)(NHH)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	121.4395	1.681	25	121.4395	2.826	25	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NNiC)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(CN[5]HH)(NNiC)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	117.3390	1.383	2	117.3390	1.913	2	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NPdC)(O)	C(N[5]C[5,6]C[5])(CNO)(H)2	O(CCN)	C(CN[5]HH)(NPdC)(O)	C(N[5]C[5,6]C[5])(CNO)(H)2	O(CCN)	114.3490	0.000	1	114.3490	0.000	1	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(NPdC)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	C(CN[5]HH)(NPdC)(O)	C(N[5]C[5]2)(CNO)(H)2	O(CCN)	114.6840	0.594	3	114.6840	0.353	3	120.6901	4.982	74	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:F-1:F-1:	C-3:	C(CN[5a]FF)(NCH)(O)	C(N[5a]C[5a]N[5a])(CNO)(F)2	O(CCN)	C(CN[5a]FF)(NCH)(O)	C(N[5a]C[5a]N[5a])(CNO)(F)2	O(CCN)	119.3400	0.000	1	119.3400	0.000	1	119.3400	0.000	1	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NCH)(O)	C(N[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NCH)(O)	C(N[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	122.4025	1.030	2	122.4025	1.061	2	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NCH)(O)	C(N[5a]C[5a]2)(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NCH)(O)	C(N[5a]C[5a]2)(CNO)(H)2	O(CCN)	120.2790	2.460	4	120.2790	6.052	4	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NCH)(O)	C(N[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NCH)(O)	C(N[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	119.7555	1.930	6	119.7555	3.727	6	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NC[4]H)(O)	C(N[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NC[4]H)(O)	C(N[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	120.9070	0.000	1	120.9070	0.000	1	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NC[5a]H)(O)	C(N[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NC[5a]H)(O)	C(N[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	125.1280	0.000	1	125.1280	0.000	1	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NC[6a]C)(O)	C(N[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NC[6a]C)(O)	C(N[5a]C[5a,6a]C[5a])(CNO)(H)2	O(CCN)	120.7230	0.000	1	120.7230	0.000	1	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NC[6a]C)(O)	C(N[5a]C[5a]2)(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NC[6a]C)(O)	C(N[5a]C[5a]2)(CNO)(H)2	O(CCN)	121.1200	0.000	1	121.1200	0.000	1	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NC[6a]H)(O)	C(N[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NC[6a]H)(O)	C(N[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	122.4270	0.300	2	122.4270	0.090	2	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NHN)(O)	C(N[5a]C[5a,6a]N[5a])(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NHN)(O)	C(N[5a]C[5a,6a]N[5a])(CNO)(H)2	O(CCN)	122.3505	0.870	4	122.3505	0.757	4	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NHN)(O)	C(N[5a]C[5a]2)(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NHN)(O)	C(N[5a]C[5a]2)(CNO)(H)2	O(CCN)	121.7536	0.960	7	121.7536	0.921	7	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(NHN)(O)	C(N[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	C(CN[5a]HH)(NHN)(O)	C(N[5a]C[5a]N[5a])(CNO)(H)2	O(CCN)	122.6890	0.975	4	122.6890	0.951	4	121.5036	3.107	33	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(NCC)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	C(CN[6]HH)(NCC)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	118.6530	0.216	2	118.6530	0.047	2	121.3898	1.405	37	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(NCH)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	C(CN[6]HH)(NCH)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	121.6873	1.038	4	121.6873	1.078	4	121.3898	1.405	37	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(NC[5a]H)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	C(CN[6]HH)(NC[5a]H)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	123.2590	0.642	2	123.2590	0.412	2	121.3898	1.405	37	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(NC[6a]C)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	C(CN[6]HH)(NC[6a]C)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	121.4660	0.000	1	121.4660	0.000	1	121.3898	1.405	37	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(NC[6a]H)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	C(CN[6]HH)(NC[6a]H)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	121.3164	0.831	7	121.3164	0.691	7	121.3898	1.405	37	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(NHH)(O)	C(N[6]C[6,6a]C[6])(CNO)(H)2	O(CCN)	C(CN[6]HH)(NHH)(O)	C(N[6]C[6,6a]C[6])(CNO)(H)2	O(CCN)	121.3480	0.000	1	121.3480	0.000	1	121.3898	1.405	37	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(NHH)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	C(CN[6]HH)(NHH)(O)	C(N[6]C[6]2)(CNO)(H)2	O(CCN)	121.3518	0.980	19	121.3518	0.961	19	121.3898	1.405	37	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(NHN)(O)	C(N[6]C[6,6a]C[6])(CNO)(H)2	O(CCN)	C(CN[6]HH)(NHN)(O)	C(N[6]C[6,6a]C[6])(CNO)(H)2	O(CCN)	123.1360	0.000	1	123.1360	0.000	1	121.3898	1.405	37	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(NCH)(O)	C(N[6a]C[5,6a]C[6a])(CNO)(H)2	O(CCN)	C(CN[6a]HH)(NCH)(O)	C(N[6a]C[5,6a]C[6a])(CNO)(H)2	O(CCN)	120.5860	0.559	2	120.5860	0.312	2	121.2035	0.753	13	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(NCH)(O)	C(N[6a]C[6a,6a]C[6a])(CNO)(H)2	O(CCN)	C(CN[6a]HH)(NCH)(O)	C(N[6a]C[6a,6a]C[6a])(CNO)(H)2	O(CCN)	121.6330	0.000	1	121.6330	0.000	1	121.2035	0.753	13	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(NCH)(O)	C(N[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CN[6a]HH)(NCH)(O)	C(N[6a]C[6a]2)(CNO)(H)2	O(CCN)	121.4750	1.052	7	121.4750	1.106	7	121.2035	0.753	13	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(NC[5]C)(O)	C(N[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CN[6a]HH)(NC[5]C)(O)	C(N[6a]C[6a]2)(CNO)(H)2	O(CCN)	120.9555	0.373	2	120.9555	0.139	2	121.2035	0.753	13	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(NHH)(O)	C(N[6a]C[6a]2)(CNO)(H)2	O(CCN)	C(CN[6a]HH)(NHH)(O)	C(N[6a]C[6a]2)(CNO)(H)2	O(CCN)	120.6040	0.000	1	120.6040	0.000	1	121.2035	0.753	13	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(NCC)(O)	C(SC[5,6]C)(CNO)(H)2	O(CCN)	C(CHHS)(NCC)(O)	C(SC[5,6]C)(CNO)(H)2	O(CCN)	119.2950	0.000	1	119.2950	0.000	1	119.3803	0.763	19	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(NCC)(O)	C(SPdC)(CNO)(H)2	O(CCN)	C(CHHS)(NCC)(O)	C(SPdC)(CNO)(H)2	O(CCN)	118.7035	1.056	4	118.7035	1.114	4	119.3803	0.763	19	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(NCH)(O)	C(SC[6a]O)(CNO)(H)2	O(CCN)	C(CHHS)(NCH)(O)	C(SC[6a]O)(CNO)(H)2	O(CCN)	121.2060	0.506	2	121.2060	0.256	2	119.3803	0.763	19	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(NNiC)(O)	C(SNi2)(CNO)(H)2	O(CCN)	C(CHHS)(NNiC)(O)	C(SNi2)(CNO)(H)2	O(CCN)	119.3260	0.608	2	119.3260	0.370	2	119.3803	0.763	19	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(NNiC)(O)	C(SNiC)(CNO)(H)2	O(CCN)	C(CHHS)(NNiC)(O)	C(SNiC)(CNO)(H)2	O(CCN)	119.5330	0.171	2	119.5330	0.029	2	119.3803	0.763	19	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(NNiC)(O)	C(SNiRh)(CNO)(H)2	O(CCN)	C(CHHS)(NNiC)(O)	C(SNiRh)(CNO)(H)2	O(CCN)	119.2482	0.386	8	119.2482	0.149	8	119.3803	0.763	19	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:O-3:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OMn2)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CCO)	C(CN[5]HH)(OMn2)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CCO)	118.4800	0.000	1	118.4800	0.000	1	118.4800	0.000	1	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:1:1:	3:	C-4:O-3:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(OZn2)(O)	C(SZnC)(COO)(H)2	O(CCO)	C(CHHS)(OZn2)(O)	C(SZnC)(COO)(H)2	O(CCO)	118.1700	0.000	1	118.1700	0.000	1	118.1700	0.000	1	120.8296	2.874	880	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:C-3:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(O)	C(CCC)(CCO)(OH)(H)	O(CCC)	C(CCHO)(CCH)(O)	C(CCC)(CCO)(OH)(H)	O(CCC)	120.3880	0.000	1	120.3880	0.000	1	120.3880	0.000	1	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C-3:C-3:C-2:H-1:	C-3:	C(CCCH)(NCC)(O)	C(CNO)(CNS)(CN)(H)	O(CCN)	C(CCCH)(NCC)(O)	C(CNO)(CNS)(CN)(H)	O(CCN)	119.1077	0.484	3	119.1077	0.234	3	119.9314	1.155	10	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C-3:C-3:C-2:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CNO)(CNS)(CN)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CNO)(CNS)(CN)(H)	O(CCN)	121.3240	0.526	3	121.3240	0.276	3	119.9314	1.155	10	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C-3:C-3:C-2:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CNO)2(CN)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CNO)2(CN)(H)	O(CCN)	119.5048	0.514	4	119.5048	0.264	4	119.9314	1.155	10	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CC[6a]C)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CC[6a]C)(CNO)(OH)(H)	O(CCN)	119.7540	0.000	1	119.7540	0.000	1	120.2493	0.237	3	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CSiC)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CSiC)(CNO)(OH)(H)	O(CCN)	120.7270	0.000	1	120.7270	0.000	1	120.2493	0.237	3	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(NHH)(O)	C(CCH)(CNO)(OSi)(H)	O(CCN)	C(CCHO)(NHH)(O)	C(CCH)(CNO)(OSi)(H)	O(CCN)	120.2670	0.000	1	120.2670	0.000	1	120.2493	0.237	3	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C-3:C-3:S-2:H-1:	C-3:	C(CCHS)(NCC)(O)	C(CC[6a]O)(CNO)(SC)(H)	O(CCN)	C(CCHS)(NCC)(O)	C(CC[6a]O)(CNO)(SC)(H)	O(CCN)	121.3350	0.117	2	121.3350	0.014	2	121.3350	0.014	2	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:C-2:H-1:	C-3:	C(CC[5a]CH)(NHH)(O)	C(C[5a]C[5a]2)(CNO)(CN)(H)	O(CCN)	C(CC[5a]CH)(NHH)(O)	C(C[5a]C[5a]2)(CNO)(CN)(H)	O(CCN)	120.0400	0.621	2	120.0400	0.385	2	120.0400	0.385	2	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:O-2:H-1:	C-3:	C(CC[5a]HO)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	O(CCN)	C(CC[5a]HO)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	O(CCN)	120.2680	0.000	1	120.2680	0.000	1	120.1358	0.372	5	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:O-2:H-1:	C-3:	C(CC[5a]HO)(NCH)(O)	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	O(CCN)	C(CC[5a]HO)(NCH)(O)	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	O(CCN)	120.1028	0.699	4	120.1028	0.488	4	120.1358	0.372	5	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6]-3:C-3:C-2:H-1:	C-3:	C(CC[6]CH)(NC[6a]H)(O)	C(C[6]C[6]2)(CNO)(CN)(H)	O(CCN)	C(CC[6]CH)(NC[6a]H)(O)	C(C[6]C[6]2)(CNO)(CN)(H)	O(CCN)	122.1880	0.000	1	122.1880	0.000	1	122.1880	0.000	1	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6]-3:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(NC[6a]2)(O)	C(C[6]C[6]N[6])(CNO)(OH)(H)	O(CCN)	C(CC[6]HO)(NC[6a]2)(O)	C(C[6]C[6]N[6])(CNO)(OH)(H)	O(CCN)	120.9040	0.331	2	120.9040	0.110	2	120.9040	0.110	2	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:C-2:H-1:	C-3:	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(CN)(H)	O(CCN)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(CN)(H)	O(CCN)	121.3450	0.000	1	121.3450	0.000	1	121.3450	0.000	1	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-2:H-1:	C-3:	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(NC)(H)	O(CCN)	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(NC)(H)	O(CCN)	120.6680	0.000	1	120.6680	0.000	1	119.2625	0.749	23	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-2:H-1:	C-3:	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(NC)(H)	O(CCN)	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(NC)(H)	O(CCN)	119.1986	0.828	22	119.1986	0.686	22	119.2625	0.749	23	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(OSi)(H)	O(CCN)	C(CC[6a]HO)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(OSi)(H)	O(CCN)	120.0700	0.000	1	120.0700	0.000	1	120.0506	1.938	25	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	O(CCN)	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	O(CCN)	119.6494	1.848	11	119.6494	3.414	11	120.0506	1.938	25	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(OH)(H)	O(CCN)	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(OH)(H)	O(CCN)	120.2105	1.044	2	120.2105	1.091	2	120.0506	1.938	25	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(NC[5]H)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	O(CCN)	C(CC[6a]HO)(NC[5]H)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	O(CCN)	120.7170	0.000	1	120.7170	0.000	1	120.0506	1.938	25	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	O(CCN)	C(CC[6a]HO)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	O(CCN)	120.4560	0.000	1	120.4560	0.000	1	120.0506	1.938	25	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(NC[6a]2)(O)	C(C[6a]C[6a]N[6a])(CNO)(OH)(H)	O(CCN)	C(CC[6a]HO)(NC[6a]2)(O)	C(C[6a]C[6a]N[6a])(CNO)(OH)(H)	O(CCN)	119.0750	0.000	1	119.0750	0.000	1	120.0506	1.938	25	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	O(CCN)	C(CC[6a]HO)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	O(CCN)	121.0395	0.210	2	121.0395	0.044	2	120.0506	1.938	25	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	O(CCN)	C(CC[6a]HO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	O(CCN)	120.3640	1.330	3	120.3640	1.768	3	120.0506	1.938	25	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(OH)(H)	O(CCN)	C(CC[6a]HO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(OH)(H)	O(CCN)	120.4037	0.917	3	120.4037	0.842	3	120.0506	1.938	25	119.9136	1.353	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:2:2:	3:	C-4:C-3:O-1:	C-3:C-3:O-2:O-2:	C-3:	C(CCOO)(CCH)(O)	C(CCO)(CSS)(OC)2	O(CCC)	C(CCOO)(CCH)(O)	C(CCO)(CSS)(OC)2	O(CCC)	116.9040	0.000	1	116.9040	0.000	1	116.9040	0.000	1	116.9040	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:C-3:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CCH)(O)	C(C[6a]C[6a]2)2(CCO)(H)	O(CCC)	C(CC[6a]2H)(CCH)(O)	C(C[6a]C[6a]2)2(CCO)(H)	O(CCC)	122.0710	0.000	1	122.0710	0.000	1	122.0710	0.000	1	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:O-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	121.7290	0.000	1	121.7290	0.000	1	121.7290	0.000	1	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:O-1:	C[6a]-3:C[5]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)(H)	O(CC[6a]C)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)(H)	O(CC[6a]C)	117.1160	0.000	1	117.1160	0.000	1	117.1160	0.000	1	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:O-1:	N[5a]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5a]N[5]H)(C[6a]C[6a]2)(O)	C(N[5a]C[5a]N[5a])(N[5]C[5]S[5])(CC[6a]O)(H)	O(CC[6a]C)	C(CN[5a]N[5]H)(C[6a]C[6a]2)(O)	C(N[5a]C[5a]N[5a])(N[5]C[5]S[5])(CC[6a]O)(H)	O(CC[6a]C)	117.9580	0.000	1	117.9580	0.000	1	117.9580	0.000	1	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCH)(CNO)(NCH)(H)	O(CCN)	120.8180	0.760	3	120.8180	0.578	3	120.7455	0.406	4	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]N)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]N)(CNO)(NCC)(H)	O(CCN)	120.5280	0.000	1	120.5280	0.000	1	120.7455	0.406	4	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C-3:N-3:C-3:F-1:	C-3:	C(CCFN)(NCH)(O)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	O(CCN)	C(CCFN)(NCH)(O)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	O(CCN)	118.2045	0.343	2	118.2045	0.118	2	118.2045	0.118	2	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:N-3:H-1:	C-3:	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	O(CCN)	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	O(CCN)	118.8340	0.000	1	118.8340	0.000	1	119.8785	0.539	4	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:N-3:H-1:	C-3:	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	O(CCN)	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	O(CCN)	120.3840	0.000	1	120.3840	0.000	1	119.8785	0.539	4	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-3:N-3:H-1:	C-3:	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	O(CCN)	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	O(CCN)	120.1480	0.354	2	120.1480	0.125	2	119.8785	0.539	4	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[5a]C[6a]H)(NC[6a]S)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(H)	O(CCN)	C(CC[5a]C[6a]H)(NC[6a]S)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(H)	O(CCN)	121.7835	0.262	4	121.7835	0.068	4	121.7835	0.068	4	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:N-3:C-3:H-1:	C-3:	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	O(CCN)	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	O(CCN)	120.3080	0.000	1	120.3080	0.000	1	120.9715	0.880	2	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:N-3:C-3:H-1:	C-3:	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	O(CCN)	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	O(CCN)	121.6350	0.000	1	121.6350	0.000	1	120.9715	0.880	2	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:N[6]-3:C-3:H-1:	C-3:	C(CC[5a]N[6]H)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	O(CCN)	C(CC[5a]N[6]H)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	O(CCN)	122.0720	0.153	2	122.0720	0.023	2	121.1188	1.265	4	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:N[6]-3:C-3:H-1:	C-3:	C(CC[5a]N[6]H)(NC[6a]H)(O)	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	O(CCN)	C(CC[5a]N[6]H)(NC[6a]H)(O)	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	O(CCN)	120.1655	0.370	2	120.1655	0.137	2	121.1188	1.265	4	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6]-3:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(NCH)(O)	C(C[6]C[6]N[6])(CNO)2(H)	O(CCN)	C(CC[6]CH)(NCH)(O)	C(C[6]C[6]N[6])(CNO)2(H)	O(CCN)	120.5397	0.733	4	120.5397	0.537	4	121.2287	0.638	11	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6]-3:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(NC[6a]2)(O)	C(C[6]C[6]N[6])(CNO)2(H)	O(CCN)	C(CC[6]CH)(NC[6a]2)(O)	C(C[6]C[6]N[6])(CNO)2(H)	O(CCN)	121.0910	0.247	2	121.0910	0.061	2	121.2287	0.638	11	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6]-3:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(NC[6a]H)(O)	C(C[6]C[6]2)(CC[6a]O)(CNO)(H)	O(CCN)	C(CC[6]CH)(NC[6a]H)(O)	C(C[6]C[6]2)(CC[6a]O)(CNO)(H)	O(CCN)	121.6782	0.385	4	121.6782	0.148	4	121.2287	0.638	11	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6]-3:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(NC[6a]H)(O)	C(C[6]C[6]2)(CNO)(COO)(H)	O(CCN)	C(CC[6]CH)(NC[6a]H)(O)	C(C[6]C[6]2)(CNO)(COO)(H)	O(CCN)	122.4620	0.000	1	122.4620	0.000	1	121.2287	0.638	11	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(NC[6]2)(O)	C(C[6a]C[6a]2)(CNO)(COO)(H)	O(CCN)	C(CC[6a]CH)(NC[6]2)(O)	C(C[6a]C[6a]2)(CNO)(COO)(H)	O(CCN)	117.9590	0.000	1	117.9590	0.000	1	119.4493	3.506	3	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CNO)2(H)	O(CCN)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CNO)2(H)	O(CCN)	120.1945	1.918	2	120.1945	3.680	2	119.4493	3.506	3	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:F-1:	C-3:	C(CC[6a]FN)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(NOO)(F)	O(CCN)	C(CC[6a]FN)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(NOO)(F)	O(CCN)	118.5820	0.134	2	118.5820	0.018	2	118.5820	0.018	2	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(NHS)(H)	O(CCN)	C(CC[6a]HN)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(NHS)(H)	O(CCN)	118.1290	0.000	1	118.1290	0.000	1	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	O(CCN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	O(CCN)	120.9390	0.738	2	120.9390	0.545	2	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	O(CCN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	O(CCN)	121.0996	1.845	5	121.0996	3.403	5	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	O(CCN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	O(CCN)	120.9857	0.690	4	120.9857	0.476	4	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	O(CCN)	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	O(CCN)	120.9160	0.000	1	120.9160	0.000	1	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	O(CCN)	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	O(CCN)	120.4513	0.276	3	120.4513	0.076	3	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	O(CCN)	C(CC[6a]HN)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	O(CCN)	121.1180	0.000	1	121.1180	0.000	1	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	O(CCN)	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	O(CCN)	120.4195	1.385	2	120.4195	1.919	2	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(NHN)(H)	O(CCN)	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(NHN)(H)	O(CCN)	119.7540	0.000	1	119.7540	0.000	1	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NHN)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	O(CCN)	C(CC[6a]HN)(NHN)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	O(CCN)	123.0320	1.554	2	123.0320	2.416	2	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	O(CCN)	C(CC[6a]HN)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	O(CCN)	119.6080	0.992	5	119.6080	0.984	5	120.6494	1.926	27	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(NCC)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	C(CC[6a]2H)(NCC)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	119.6950	1.128	3	119.6950	1.272	3	121.3396	1.530	28	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(NCH)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	C(CC[6a]2H)(NCH)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	122.7050	0.418	3	122.7050	0.175	3	121.3396	1.530	28	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(NC[5a]H)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	C(CC[6a]2H)(NC[5a]H)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	122.2940	0.000	1	122.2940	0.000	1	121.3396	1.530	28	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(NC[6a]C)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	C(CC[6a]2H)(NC[6a]C)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	120.9760	0.000	1	120.9760	0.000	1	121.3396	1.530	28	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	C(CC[6a]2H)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	122.1707	0.419	6	122.1707	0.176	6	121.3396	1.530	28	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(NC[6a]S)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	C(CC[6a]2H)(NC[6a]S)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	123.0790	0.000	2	123.0790	0.000	2	121.3396	1.530	28	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(NHH)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	C(CC[6a]2H)(NHH)(O)	C(C[6a]C[6a]2)2(CNO)(H)	O(CCN)	120.6547	0.796	12	120.6547	0.634	12	121.3396	1.530	28	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	O(CCN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	O(CCN)	122.3010	0.000	1	122.3010	0.000	1	121.0674	2.289	7	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	O(CCN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	O(CCN)	120.8455	1.996	4	120.8455	3.985	4	121.0674	2.289	7	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	O(CCN)	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	O(CCN)	120.8620	0.000	1	120.8620	0.000	1	121.0674	2.289	7	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	O(CCN)	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	O(CCN)	120.9270	0.000	1	120.9270	0.000	1	121.0674	2.289	7	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N[4]-3:C-3:H-1:	C-3:	C(CC[6a]N[4]H)(NCH)(O)	C(C[6a]C[6a]2)(N[4]C[4]2)(CNO)(H)	O(CCN)	C(CC[6a]N[4]H)(NCH)(O)	C(C[6a]C[6a]2)(N[4]C[4]2)(CNO)(H)	O(CCN)	121.4150	0.000	1	121.4150	0.000	1	121.4150	0.000	1	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N[5]-3:C-3:H-1:	C-3:	C(CC[6a]N[5]H)(NCH)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(CNO)(H)	O(CCN)	C(CC[6a]N[5]H)(NCH)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(CNO)(H)	O(CCN)	121.0815	0.175	4	121.0815	0.031	4	121.0815	0.031	4	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N[5a]-3:C-3:H-1:	C-3:	C(CC[6a]N[5a]H)(NCS)(O)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CNO)(H)	O(CCN)	C(CC[6a]N[5a]H)(NCS)(O)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CNO)(H)	O(CCN)	121.9240	0.000	1	121.9240	0.000	1	121.9240	0.000	1	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N[6]-3:C-3:H-1:	C-3:	C(CC[6a]N[6]H)(NCH)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(CNO)(H)	O(CCN)	C(CC[6a]N[6]H)(NCH)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(CNO)(H)	O(CCN)	120.8870	0.000	1	120.8870	0.000	1	120.8870	0.000	1	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	N[4]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]N[4]H)(NCH)(O)	C(N[4]C[4,5,6]C[4])(C[6a]C[6a]2)(CNO)(H)	O(CCN)	C(CC[6a]N[4]H)(NCH)(O)	C(N[4]C[4,5,6]C[4])(C[6a]C[6a]2)(CNO)(H)	O(CCN)	119.9600	0.000	1	119.9600	0.000	1	119.9600	0.000	1	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]N[5]H)(NCH)(O)	C(N[5]C[5,3x6]C[5])(C[6a]C[6a]2)(CNO)(H)	O(CCN)	C(CC[6a]N[5]H)(NCH)(O)	C(N[5]C[5,3x6]C[5])(C[6a]C[6a]2)(CNO)(H)	O(CCN)	121.5490	0.000	1	121.5490	0.000	1	121.0121	0.982	9	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]N[5]H)(NCH)(O)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(CNO)(H)	O(CCN)	C(CC[6a]N[5]H)(NCH)(O)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(CNO)(H)	O(CCN)	120.8157	1.048	7	120.8157	1.099	7	121.0121	0.982	9	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]N[5]H)(NCH)(O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CNO)(H)	O(CCN)	C(CC[6a]N[5]H)(NCH)(O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CNO)(H)	O(CCN)	121.8500	0.000	1	121.8500	0.000	1	121.0121	0.982	9	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(NCH)(O)	C(N[5]C[5]N[5])2(CNO)(H)	O(CCN)	C(CN[5]2H)(NCH)(O)	C(N[5]C[5]N[5])2(CNO)(H)	O(CCN)	118.9350	0.000	1	118.9350	0.000	1	117.7270	1.369	3	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(NIrC)(O)	C(N[5]C[5]N[5])2(CNO)(H)	O(CCN)	C(CN[5]2H)(NIrC)(O)	C(N[5]C[5]N[5])2(CNO)(H)	O(CCN)	117.1230	0.741	2	117.1230	0.549	2	117.7270	1.369	3	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:N-3:O-1:	N[5a]-3:N[5a]-3:C-3:H-1:	C-3:	C(CN[5a]2H)(NCH)(O)	C(N[5a]C[5a]N[5a])2(CNO)(H)	O(CCN)	C(CN[5a]2H)(NCH)(O)	C(N[5a]C[5a]N[5a])2(CNO)(H)	O(CCN)	118.9110	0.000	1	118.9110	0.000	1	118.9110	0.000	1	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:1:	3:	C-4:O-3:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(OFe2)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	C(CN[5]2H)(OFe2)(O)	C(N[5]C[5]N[5])2(COO)(H)	O(CCO)	119.1960	0.000	1	119.1960	0.000	1	119.1960	0.000	1	120.7402	2.001	124	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:2:	3:	C-4:C-3:O-1:	C[6a]-3:C-3:C-3:O-2:	C-3:	C(CC[6a]CO)(CCC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	O(CCC)	C(CC[6a]CO)(CCC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	O(CCC)	119.2250	0.000	1	119.2250	0.000	1	119.2250	0.000	1	122.2532	2.491	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:2:	3:	C-4:N-3:O-1:	C[5a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[5a]C[6a]O)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(OH)	O(CCN)	C(CC[5a]C[6a]O)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(OH)	O(CCN)	121.3690	0.000	1	121.3690	0.000	1	121.3690	0.000	1	122.2532	2.491	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C-3:C-3:O-2:	C-3:	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	O(CCN)	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	O(CCN)	124.0920	0.000	1	124.0920	0.000	1	124.0920	0.000	1	122.2532	2.491	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CNO)(OH)	O(CCN)	C(CC[6a]2O)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CNO)(OH)	O(CCN)	121.4260	0.000	1	121.4260	0.000	1	122.6680	0.811	5	122.2532	2.491	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(NHN)(O)	C(C[6a]C[6a]2)2(CNO)(OH)	O(CCN)	C(CC[6a]2O)(NHN)(O)	C(C[6a]C[6a]2)2(CNO)(OH)	O(CCN)	122.8127	0.703	3	122.8127	0.494	3	122.6680	0.811	5	122.2532	2.491	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(NN[5]H)(O)	C(C[6a]C[6a]2)2(CNO)(OH)	O(CCN)	C(CC[6a]2O)(NN[5]H)(O)	C(C[6a]C[6a]2)2(CNO)(OH)	O(CCN)	123.4760	0.000	1	123.4760	0.000	1	122.6680	0.811	5	122.2532	2.491	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-3:C-3:	C-3:	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CHN)(CNO)	O(CCN)	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CHN)(CNO)	O(CCN)	118.9690	0.000	1	118.9690	0.000	1	118.9690	0.000	1	121.4466	2.072	38	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(NCC)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	C(CC[6a]3)(NCC)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	121.4240	0.296	2	121.4240	0.087	2	121.5135	1.954	37	121.4466	2.072	38	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(NCH)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	C(CC[6a]3)(NCH)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	121.4205	1.193	16	121.4205	1.422	16	121.5135	1.954	37	121.4466	2.072	38	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(NC[5]H)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	C(CC[6a]3)(NC[5]H)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	122.1578	1.381	4	122.1578	1.908	4	121.5135	1.954	37	121.4466	2.072	38	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(NC[6]H)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	C(CC[6a]3)(NC[6]H)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	121.0025	1.404	2	121.0025	1.970	2	121.5135	1.954	37	121.4466	2.072	38	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:3:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(NC[6a]H)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	C(CC[6a]3)(NC[6a]H)(O)	C(C[6a]C[6a]2)3(CNO)	O(CCN)	121.5222	1.800	13	121.5222	3.241	13	121.5135	1.954	37	121.4466	2.072	38	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:4:3:	3:	C-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:P[6]-4:C-3:	C-3:	C(CC[6a]2P[6])(C[6a]C[6a]2)(O)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(P[6]O[6]2O)(CC[6a]O)	O(CC[6a]C)	C(CC[6a]2P[6])(C[6a]C[6a]2)(O)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(P[6]O[6]2O)(CC[6a]O)	O(CC[6a]C)	119.0970	0.000	1	119.0970	0.000	1	119.0970	0.000	1	120.5759	1.846	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:4:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(NCC)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	O(CCN)	C(CC[6a]2C)(NCC)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	O(CCN)	119.3400	0.033	2	119.3400	0.001	2	120.8223	1.705	6	120.5759	1.846	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:4:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	O(CCN)	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	O(CCN)	121.4290	1.290	2	121.4290	1.663	2	120.8223	1.705	6	120.5759	1.846	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:4:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	O(CCN)	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	O(CCN)	121.3840	0.000	1	121.3840	0.000	1	120.8223	1.705	6	120.5759	1.846	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:3:4:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(NHH)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	O(CCN)	C(CC[6a]2C)(NHH)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	O(CCN)	122.0120	0.000	1	122.0120	0.000	1	120.8223	1.705	6	120.5759	1.846	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:2:3:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:S-2:C-3:	C-3:	C(CC[6a]CS)(NC[6a]S)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	O(CCN)	C(CC[6a]CS)(NC[6a]S)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	O(CCN)	119.9990	0.000	1	119.9990	0.000	1	119.9990	0.000	1	119.9990	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:C[6a]-3:O-1:	C[6a]-3:C[4]-4:C-3:H-1:	C-3:	C(CC[6a]C[4]H)(C[6a]C[6a]2)(O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(CC[6a]O)(H)	O(CC[6a]C)	C(CC[6a]C[4]H)(C[6a]C[6a]2)(O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(CC[6a]O)(H)	O(CC[6a]C)	120.4880	0.000	1	120.4880	0.000	1	120.4880	0.000	1	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	O(CCN)	119.7630	0.000	1	119.7630	0.000	1	119.7630	0.000	1	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(NCC)(O)	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	O(CCN)	C(CC[5a]CH)(NCC)(O)	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	O(CCN)	118.8860	0.000	1	118.8860	0.000	1	118.7332	0.136	5	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(NCC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	O(CCN)	C(CC[5a]CH)(NCC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	O(CCN)	118.9625	0.308	2	118.9625	0.095	2	118.7332	0.136	5	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(NHH)(O)	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	O(CCN)	C(CC[5a]CH)(NHH)(O)	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	O(CCN)	118.4275	0.366	2	118.4275	0.134	2	118.7332	0.136	5	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6]-3:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(NCC)(O)	C(C[6]C[6]2)(CCHH)(CNO)(H)	O(CCN)	C(CC[6]CH)(NCC)(O)	C(C[6]C[6]2)(CCHH)(CNO)(H)	O(CCN)	120.4530	0.000	1	120.4530	0.000	1	121.9040	3.446	3	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6]-3:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(NCH)(O)	C(C[6]C[6]2)(CH3)(CNO)(H)	O(CCN)	C(CC[6]CH)(NCH)(O)	C(C[6]C[6]2)(CH3)(CNO)(H)	O(CCN)	122.6295	1.933	2	122.6295	3.735	2	121.9040	3.446	3	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6]-3:N-4:C-3:H-1:	C-3:	C(CC[6]HN)(NC[4]H)(O)	C(C[6]C[6]2)(NH3)(CNO)(H)	O(CCN)	C(CC[6]HN)(NC[4]H)(O)	C(C[6]C[6]2)(NH3)(CNO)(H)	O(CCN)	121.9850	0.000	1	121.9850	0.000	1	121.9850	0.000	1	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6]-3:P-4:C-3:H-1:	C-3:	C(CC[6]HP)(NCC)(O)	C(C[6]C[6]N[6])(PC[6a]2O)(CNO)(H)	O(CCN)	C(CC[6]HP)(NCC)(O)	C(C[6]C[6]N[6])(PC[6a]2O)(CNO)(H)	O(CCN)	119.2220	0.170	2	119.2220	0.029	2	118.6178	0.708	4	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6]-3:P-4:C-3:H-1:	C-3:	C(CC[6]HP)(NRuC)(O)	C(C[6]C[6]N[6])(PRuCC)(CNO)(H)	O(CCN)	C(CC[6]HP)(NRuC)(O)	C(C[6]C[6]N[6])(PRuCC)(CNO)(H)	O(CCN)	118.0135	0.797	2	118.0135	0.635	2	118.6178	0.708	4	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:F-1:	C-3:	C(CC[6a]CF)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	O(CCN)	C(CC[6a]CF)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	O(CCN)	118.7400	0.000	1	118.7400	0.000	1	118.7400	0.000	1	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	O(CCN)	119.8680	0.181	2	119.8680	0.033	2	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	O(CCN)	119.5340	0.000	1	119.5340	0.000	1	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	120.3385	0.910	2	120.3385	0.828	2	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	O(CCN)	122.6080	0.000	2	122.6080	0.000	2	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	O(CCN)	120.8190	0.000	1	120.8190	0.000	1	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	O(CCN)	120.4275	0.438	2	120.4275	0.192	2	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	121.5113	0.619	19	121.5113	0.383	19	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CHHO)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CHHO)(CNO)(H)	O(CCN)	122.3620	0.000	1	122.3620	0.000	1	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NCS)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NCS)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	O(CCN)	119.6100	0.000	1	119.6100	0.000	1	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	O(CCN)	122.6275	0.265	2	122.6275	0.070	2	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	121.1940	0.000	1	121.1940	0.000	1	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CB[5]HH)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CB[5]HH)(CNO)(H)	O(CCN)	121.9510	0.387	2	121.9510	0.150	2	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	O(CCN)	121.7875	0.299	2	121.7875	0.089	2	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	121.6646	0.546	7	121.6646	0.299	7	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NC[6a]S)(O)	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NC[6a]S)(O)	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	O(CCN)	123.4390	0.000	1	123.4390	0.000	1	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	O(CCN)	121.5468	0.350	4	121.5468	0.123	4	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	O(CCN)	120.8369	1.139	7	120.8369	1.297	7	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	121.5780	0.607	2	121.5780	0.368	2	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NHN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NHN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	122.2873	0.806	14	122.2873	0.650	14	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	O(CCN)	124.2180	0.000	1	124.2180	0.000	1	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	O(CCN)	123.1320	0.000	1	123.1320	0.000	1	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NN[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	O(CCN)	C(CC[6a]CH)(NN[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	O(CCN)	124.9380	0.000	1	124.9380	0.000	1	121.6586	1.165	76	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(NC[6a]H)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(H)	O(CCN)	C(CC[6a]C[6]H)(NC[6a]H)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(H)	O(CCN)	121.7820	0.000	1	121.7820	0.000	1	121.7820	0.000	1	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(NC[4]H)(O)	C(C[6a]C[6a]2)(NH3)(CNO)(H)	O(CCN)	C(CC[6a]HN)(NC[4]H)(O)	C(C[6a]C[6a]2)(NH3)(CNO)(H)	O(CCN)	120.3345	0.477	2	120.3345	0.228	2	119.5638	1.192	6	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(NC[6a]H)(O)	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	O(CCN)	C(CC[6a]HN)(NC[6a]H)(O)	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	O(CCN)	120.8640	0.000	1	120.8640	0.000	1	119.5638	1.192	6	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(NCuC)(O)	C(C[6a]C[6a]2)(NCuHH)(CNO)(H)	O(CCN)	C(CC[6a]HN)(NCuC)(O)	C(C[6a]C[6a]2)(NCuHH)(CNO)(H)	O(CCN)	118.5715	0.390	2	118.5715	0.152	2	119.5638	1.192	6	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	O(CCN)	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	O(CCN)	118.7070	0.000	1	118.7070	0.000	1	119.5638	1.192	6	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(NC[4a]H)(CCHH)(CNO)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(NC[4a]H)(CCHH)(CNO)(H)	O(CCN)	119.1520	0.000	1	119.1520	0.000	1	120.1233	0.918	9	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(NCuC)(O)	C(NCuC)(CH3)(CNO)(H)	O(CCN)	C(CCHN)(NCuC)(O)	C(NCuC)(CH3)(CNO)(H)	O(CCN)	119.6870	0.070	3	119.6870	0.005	3	120.1233	0.918	9	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(NC[4a]H)(CCHH)(CNO)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(NC[4a]H)(CCHH)(CNO)(H)	O(CCN)	120.3200	0.000	1	120.3200	0.000	1	120.1233	0.918	9	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(NC[6a]H)(CH3)(CNO)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(NC[6a]H)(CH3)(CNO)(H)	O(CCN)	120.0403	0.398	3	120.0403	0.159	3	120.1233	0.918	9	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(NTcN)(O)	C(NTcC)(CH3)(CNO)(H)	O(CCN)	C(CCHN)(NTcN)(O)	C(NTcC)(CH3)(CNO)(H)	O(CCN)	122.4560	0.000	1	122.4560	0.000	1	120.1233	0.918	9	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NCC)(O)	C(N[5]C[5]2)(CC[6a]HH)(CNO)(H)	O(CCN)	C(CN[5]CH)(NCC)(O)	C(N[5]C[5]2)(CC[6a]HH)(CNO)(H)	O(CCN)	118.6720	0.000	1	118.6720	0.000	1	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NCC)(O)	C(N[5]C[5]2)(CH3)(CNO)(H)	O(CCN)	C(CN[5]CH)(NCC)(O)	C(N[5]C[5]2)(CH3)(CNO)(H)	O(CCN)	119.2770	0.000	1	119.2770	0.000	1	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CCCH)(CNO)(H)	O(CCN)	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CCCH)(CNO)(H)	O(CCN)	120.8395	1.193	2	120.8395	1.423	2	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CCHN)(CNO)(H)	O(CCN)	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CCHN)(CNO)(H)	O(CCN)	120.9653	0.254	3	120.9653	0.064	3	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CC[6a]FH)(CNO)(H)	O(CCN)	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CC[6a]FH)(CNO)(H)	O(CCN)	119.7890	0.078	2	119.7890	0.006	2	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CC[6a]HO)(CNO)(H)	O(CCN)	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CC[6a]HO)(CNO)(H)	O(CCN)	122.3200	0.000	1	122.3200	0.000	1	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CH3)(CNO)(H)	O(CCN)	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CH3)(CNO)(H)	O(CCN)	120.4200	1.133	2	120.4200	1.283	2	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CHHN)(CNO)(H)	O(CCN)	C(CN[5]CH)(NCH)(O)	C(N[5]C[5]2)(CHHN)(CNO)(H)	O(CCN)	120.7520	0.000	1	120.7520	0.000	1	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5,6a]C[5])(CCCH)(CNO)(H)	O(CCN)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5,6a]C[5])(CCCH)(CNO)(H)	O(CCN)	122.5950	0.000	1	122.5950	0.000	1	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CCCH)(CNO)(H)	O(CCN)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CCCH)(CNO)(H)	O(CCN)	122.1810	2.748	2	122.1810	7.550	2	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	O(CCN)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	O(CCN)	121.5920	0.000	1	121.5920	0.000	1	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CCHO)(CNO)(H)	O(CCN)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CCHO)(CNO)(H)	O(CCN)	122.5200	1.080	2	122.5200	1.167	2	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	O(CCN)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	O(CCN)	120.7228	0.730	6	120.7228	0.533	6	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CHHS)(CNO)(H)	O(CCN)	C(CN[5]CH)(NC[6a]H)(O)	C(N[5]C[5]2)(CHHS)(CNO)(H)	O(CCN)	120.2930	0.000	1	120.2930	0.000	1	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NHH)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	O(CCN)	C(CN[5]CH)(NHH)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	O(CCN)	119.5386	1.039	25	119.5386	1.079	25	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(NPdC)(O)	C(N[5]C[5]2)(CPdHH)(CNO)(H)	O(CCN)	C(CN[5]CH)(NPdC)(O)	C(N[5]C[5]2)(CPdHH)(CNO)(H)	O(CCN)	121.7825	0.429	2	121.7825	0.184	2	120.3069	1.819	53	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(NCH)(O)	C(N[5a]C[5a]2)(CC[6a]HH)(CNO)(H)	O(CCN)	C(CN[5a]CH)(NCH)(O)	C(N[5a]C[5a]2)(CC[6a]HH)(CNO)(H)	O(CCN)	118.8740	0.977	2	118.8740	0.955	2	121.4531	2.479	12	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(NCH)(O)	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	O(CCN)	C(CN[5a]CH)(NCH)(O)	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	O(CCN)	121.9365	0.170	2	121.9365	0.029	2	121.4531	2.479	12	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(NCH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CNO)(H)	O(CCN)	C(CN[5a]CH)(NCH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CNO)(H)	O(CCN)	121.6970	0.000	1	121.6970	0.000	1	121.4531	2.479	12	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(NC[6a]H)(O)	C(N[5a]C[5a]2)(CCHH)(CNO)(H)	O(CCN)	C(CN[5a]CH)(NC[6a]H)(O)	C(N[5a]C[5a]2)(CCHH)(CNO)(H)	O(CCN)	119.2230	0.000	1	119.2230	0.000	1	121.4531	2.479	12	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(NC[6a]H)(O)	C(N[5a]C[5a]N[5a])(CH3)(CNO)(H)	O(CCN)	C(CN[5a]CH)(NC[6a]H)(O)	C(N[5a]C[5a]N[5a])(CH3)(CNO)(H)	O(CCN)	122.4827	0.474	6	122.4827	0.225	6	121.4531	2.479	12	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	O(CCN)	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	O(CCN)	120.1765	1.251	4	120.1765	1.566	4	120.2298	1.266	6	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]2)(CH3)(CNO)(H)	O(CCN)	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]2)(CH3)(CNO)(H)	O(CCN)	121.2300	0.000	1	121.2300	0.000	1	120.2298	1.266	6	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]N[6])(CC[6a]HH)(CNO)(H)	O(CCN)	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]N[6])(CC[6a]HH)(CNO)(H)	O(CCN)	119.4430	0.000	1	119.4430	0.000	1	120.2298	1.266	6	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N-3:O-1:	S-3:C-4:C-3:H-1:	C-3:	C(CCHS)(NCO)(O)	C(SC[6a]O)(CH3)(CNO)(H)	O(CCN)	C(CCHS)(NCO)(O)	C(SC[6a]O)(CH3)(CNO)(H)	O(CCN)	121.9810	0.000	1	121.9810	0.000	1	121.9810	0.000	1	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:1:	3:	C-4:N[5]-3:O-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CN[5]O)(H)	O(CN[5]C)	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CN[5]O)(H)	O(CN[5]C)	122.2217	0.653	3	122.2217	0.426	3	122.2217	0.426	3	120.9010	2.121	183	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	O(CCN)	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	O(CCN)	117.3030	0.000	1	117.3030	0.000	1	120.2627	2.811	13	120.2627	2.811	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(CNO)(OC)	O(CCN)	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(CNO)(OC)	O(CCN)	120.7480	0.000	1	120.7480	0.000	1	120.2627	2.811	13	120.2627	2.811	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	O(CCN)	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	O(CCN)	116.9900	0.000	1	116.9900	0.000	1	120.2627	2.811	13	120.2627	2.811	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(NC[6]H)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	O(CCN)	C(CC[6a]CO)(NC[6]H)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	O(CCN)	121.2580	0.000	1	121.2580	0.000	1	120.2627	2.811	13	120.2627	2.811	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHO)(CNO)(OH)	O(CCN)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHO)(CNO)(OH)	O(CCN)	123.0500	0.000	1	123.0500	0.000	1	120.2627	2.811	13	120.2627	2.811	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	O(CCN)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	O(CCN)	121.5415	0.334	2	121.5415	0.112	2	120.2627	2.811	13	120.2627	2.811	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	O(CCN)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	O(CCN)	119.9153	0.798	3	119.9153	0.637	3	120.2627	2.811	13	120.2627	2.811	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	O(CCN)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	O(CCN)	120.2450	0.113	2	120.2450	0.013	2	120.2627	2.811	13	120.2627	2.811	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:2:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(OH)	O(CCN)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(OH)	O(CCN)	120.7470	0.000	1	120.7470	0.000	1	120.2627	2.811	13	120.2627	2.811	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:3:3:	3:	C-4:N-3:O-1:	C[6a]-3:C[6]-4:C-3:C-3:	C-3:	C(CC[6a]C[6]C)(NHH)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	O(CCN)	C(CC[6a]C[6]C)(NHH)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	O(CCN)	123.1460	0.000	1	123.1460	0.000	1	123.1460	0.000	1	123.1460	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	C[5a]-3:C-4:C-4:C-3:	C-3:	C(CC[5a]CC)(NHO)(O)	C(C[5a]C[5a]O[5a])(CH3)2(CNO)	O(CCN)	C(CC[5a]CC)(NHO)(O)	C(C[5a]C[5a]O[5a])(CH3)2(CNO)	O(CCN)	122.9320	0.457	2	122.9320	0.209	2	122.9320	0.209	2	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	C[6]-3:C-4:C-4:C-3:	C-3:	C(CC[6]CC)(NC[6a]C)(O)	C(C[6]C[6]2)(CC[6a]HH)(CH3)(CNO)	O(CCN)	C(CC[6]CC)(NC[6a]C)(O)	C(C[6]C[6]2)(CC[6a]HH)(CH3)(CNO)	O(CCN)	120.2960	0.000	1	120.2960	0.000	1	120.2960	0.000	1	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(NCH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	O(CCN)	C(CC[6a]CC)(NCH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	O(CCN)	121.9180	0.000	1	121.9180	0.000	1	120.8986	1.552	7	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	O(CCN)	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	O(CCN)	120.2317	1.786	3	120.2317	3.189	3	120.8986	1.552	7	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	O(CCN)	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	O(CCN)	121.0335	0.144	2	121.0335	0.021	2	120.8986	1.552	7	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(NHH)(O)	C(C[6a]C[6a]2)(CH3)2(CNO)	O(CCN)	C(CC[6a]CC)(NHH)(O)	C(C[6a]C[6a]2)(CH3)2(CNO)	O(CCN)	121.6100	0.000	1	121.6100	0.000	1	120.8986	1.552	7	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	N-3:C-4:C-4:C-3:	C-3:	C(CCCN)(NCH)(O)	C(NC[6a]H)(CCHH)(CH3)(CNO)	O(CCN)	C(CCCN)(NCH)(O)	C(NC[6a]H)(CCHH)(CH3)(CNO)	O(CCN)	119.5023	0.317	3	119.5023	0.101	3	119.4570	0.075	4	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	N-3:C-4:C-4:C-3:	C-3:	C(CCCN)(NHO)(O)	C(NC[6a]H)(CH3)2(CNO)	O(CCN)	C(CCCN)(NHO)(O)	C(NC[6a]H)(CH3)2(CNO)	O(CCN)	119.3210	0.000	1	119.3210	0.000	1	119.4570	0.075	4	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	N[4]-3:C-4:C-4:C-3:	C-3:	C(CN[4]CC)(NCH)(O)	C(N[4]C[4]2)(CH3)2(CNO)	O(CCN)	C(CN[4]CC)(NCH)(O)	C(N[4]C[4]2)(CH3)2(CNO)	O(CCN)	119.4200	1.106	3	119.4200	1.224	3	119.4200	1.224	3	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	N[6,6]-3:C-4:C-4:C-3:	C-3:	C(CN[6,6]CC)(NC[6a]H)(O)	C(N[6,6]C[6,6]2)(CH3)2(CNO)	O(CCN)	C(CN[6,6]CC)(NC[6a]H)(O)	C(N[6,6]C[6,6]2)(CH3)2(CNO)	O(CCN)	124.3575	0.476	2	124.3575	0.226	2	124.3575	0.226	2	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:4:4:3:	3:	C-4:N-3:O-1:	N[6a]-3:C-4:C-4:C-3:	C-3:	C(CN[6a]CC)(NC[6]H)(O)	C(N[6a]C[6a]N[6a])(CH3)2(CNO)	O(CCN)	C(CN[6a]CC)(NC[6]H)(O)	C(N[6a]C[6a]N[6a])(CH3)2(CNO)	O(CCN)	121.5700	0.000	1	121.5700	0.000	1	121.5700	0.000	1	120.9411	3.172	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	3:5:3:1:	3:	C-4:N-3:O-1:	C[6]-3:P-5:C-3:H-1:	C-3:	C(CC[6]HP)(NCC)(O)	C(C[6]C[6]N[6])(PC[6a]2DyO)(CNO)(H)	O(CCN)	C(CC[6]HP)(NCC)(O)	C(C[6]C[6]N[6])(PC[6a]2DyO)(CNO)(H)	O(CCN)	120.1000	0.915	2	120.1000	0.837	2	120.1000	0.837	2	120.1000	0.837	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:2:3:1:	3:	C-4:N-3:O-1:	C-4:N-2:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HH)(NC[5])(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HH)(NC[5])(CNO)(H)	O(CCN)	118.9540	0.000	1	118.9540	0.000	1	118.9540	0.000	1	118.9540	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(COO)(O)	C(CC[6a]BrH)(CCO)(Br)(H)	O(CCC)	C(CBrCH)(COO)(O)	C(CC[6a]BrH)(CCO)(Br)(H)	O(CCC)	122.9750	0.000	1	122.9750	0.000	1	122.9750	0.000	1	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(COO)(O)	C(CC[6a]ClH)(CCO)(Cl)(H)	O(CCC)	C(CClCH)(COO)(O)	C(CC[6a]ClH)(CCO)(Cl)(H)	O(CCC)	122.8840	0.000	1	122.8840	0.000	1	122.8840	0.000	1	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CCH)(O)	C(CCFF)(CCO)(F)2	O(CCC)	C(CCFF)(CCH)(O)	C(CCFF)(CCO)(F)2	O(CCC)	116.7020	0.253	2	116.7020	0.064	2	116.6040	0.061	3	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CCH)(O)	C(CF3)(CCO)(F)2	O(CCC)	C(CCFF)(CCH)(O)	C(CF3)(CCO)(F)2	O(CCC)	116.4080	0.000	1	116.4080	0.000	1	116.6040	0.061	3	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CBrC)(O)	C(CC3)(CCO)(H)2	O(CCC)	C(CCHH)(CBrC)(O)	C(CC3)(CCO)(H)2	O(CCC)	121.4960	0.000	1	121.4960	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CBrC)(O)	C(CHHO)(CCO)(H)2	O(CCC)	C(CCHH)(CBrC)(O)	C(CHHO)(CCO)(H)2	O(CCC)	122.8405	1.296	2	122.8405	1.680	2	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)(CCC)(O)	C(CCHH)(CCO)(H)2	O(CCC)	119.3694	0.761	5	119.3694	0.580	5	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(O)	C(CC[5,5,6]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CCC)(O)	C(CC[5,5,6]CH)(CCO)(H)2	O(CCC)	118.0432	0.797	5	118.0432	0.636	5	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(O)	C(CC[5,5]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CCC)(O)	C(CC[5,5]CH)(CCO)(H)2	O(CCC)	119.7320	0.919	2	119.7320	0.845	2	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(O)	C(CC[5,6]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CCC)(O)	C(CC[5,6]CH)(CCO)(H)2	O(CCC)	119.4950	0.000	1	119.4950	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	O(CCC)	119.0472	0.613	5	119.0472	0.376	5	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CCC)(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	120.6920	2.621	3	120.6920	6.868	3	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CCHH)(CCC)(O)	C(CH3)(CCO)(H)2	O(CCC)	118.1100	0.000	1	118.1100	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CCHH)(CCH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	120.2925	0.599	2	120.2925	0.359	2	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	120.6862	1.361	11	120.6862	1.853	11	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(O)	C(CCHN)(CCO)(H)2	O(CCC)	C(CCHH)(CCH)(O)	C(CCHN)(CCO)(H)2	O(CCC)	120.8160	0.000	1	120.8160	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(O)	C(CC[5a]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CCH)(O)	C(CC[5a]CH)(CCO)(H)2	O(CCC)	120.4970	0.000	1	120.4970	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(O)	C(CC[6]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CCH)(O)	C(CC[6]CH)(CCO)(H)2	O(CCC)	120.8030	0.000	1	120.8030	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CCH)(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	120.1780	0.000	1	120.1780	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(O)	C(CC[6a]C[6]H)(CCO)(H)2	O(CCC)	C(CCHH)(CCH)(O)	C(CC[6a]C[6]H)(CCO)(H)2	O(CCC)	120.5340	0.000	2	120.5340	0.000	2	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CCH)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	120.3854	1.401	5	120.3854	1.963	5	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CCHH)(CCH)(O)	C(CH3)(CCO)(H)2	O(CCC)	120.3563	1.283	3	120.3563	1.647	3	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	O(CCC)	121.9593	0.561	6	121.9593	0.314	6	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCN)(O)	C(CC[6a]HN)(CCO)(H)2	O(CCC)	C(CCHH)(CCN)(O)	C(CC[6a]HN)(CCO)(H)2	O(CCC)	119.1790	0.000	1	119.1790	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCO)(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CCO)(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	119.6360	0.000	1	119.6360	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCP)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CCP)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	121.8030	0.000	1	121.8030	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(O)	C(CC[6a]C[6]H)(CCO)(H)2	O(CCC)	C(CCHH)(CHH)(O)	C(CC[6a]C[6]H)(CCO)(H)2	O(CCC)	122.0760	0.000	1	122.0760	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CHH)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	122.3080	0.000	1	122.3080	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CNO)(O)	C(CCHN)(CCO)(H)2	O(CCC)	C(CCHH)(CNO)(O)	C(CCHN)(CCO)(H)2	O(CCC)	123.0180	0.000	1	123.0180	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(COO)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)(COO)(O)	C(CCHH)(CCO)(H)2	O(CCC)	121.6183	2.257	4	121.6183	5.096	4	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(COO)(O)	C(CCHN)(CCO)(H)2	O(CCC)	C(CCHH)(COO)(O)	C(CCHN)(CCO)(H)2	O(CCC)	123.5370	0.000	1	123.5370	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(COO)(O)	C(CC[5a]C[6a]H)(CCO)(H)2	O(CCC)	C(CCHH)(COO)(O)	C(CC[5a]C[6a]H)(CCO)(H)2	O(CCC)	125.6610	0.000	1	125.6610	0.000	1	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(COO)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	C(CCHH)(COO)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	124.2090	0.205	2	124.2090	0.042	2	120.6525	3.286	72	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(CCH)(O)	C(C[4]C[4,5]C[4,6]C)(CCO)(H)2	O(CCC)	C(CC[4]HH)(CCH)(O)	C(C[4]C[4,5]C[4,6]C)(CCO)(H)2	O(CCC)	122.2770	0.000	1	122.2770	0.000	1	122.2770	0.000	1	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CBrC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CBrC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	120.8225	0.047	2	120.8225	0.002	2	121.4502	2.014	18	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]2H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]2H)(CCO)(H)2	O(CCC)	122.0010	0.000	1	122.0010	0.000	1	121.4502	2.014	18	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	120.2260	1.384	3	120.2260	1.915	3	121.4502	2.014	18	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	O(CCC)	119.0020	0.000	1	119.0020	0.000	1	121.4502	2.014	18	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]2C)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]2C)(CCO)(H)2	O(CCC)	122.7510	0.187	2	122.7510	0.035	2	121.4502	2.014	18	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	121.5354	1.392	5	121.5354	1.938	5	121.4502	2.014	18	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCN)(O)	C(C[5]C[5,6a]C[5,6]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCN)(O)	C(C[5]C[5,6a]C[5,6]H)(CCO)(H)2	O(CCC)	123.8710	0.000	1	123.8710	0.000	1	121.4502	2.014	18	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCO)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCO)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	O(CCC)	121.0430	0.000	1	121.0430	0.000	1	121.4502	2.014	18	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCO)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCO)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	122.3425	0.009	2	122.3425	0.000	2	121.4502	2.014	18	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCC)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	O(CCC)	121.0060	0.000	1	121.0060	0.000	1	121.5077	4.843	9	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(O)	C(C[6]C[6]2H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCH)(O)	C(C[6]C[6]2H)(CCO)(H)2	O(CCC)	123.0500	0.000	1	123.0500	0.000	1	121.5077	4.843	9	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCH)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	O(CCC)	120.0315	2.087	2	120.0315	4.354	2	121.5077	4.843	9	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCN)(O)	C(C[6]C[5a,6]C[6]C)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCN)(O)	C(C[6]C[5a,6]C[6]C)(CCO)(H)2	O(CCC)	123.5130	0.238	2	123.5130	0.056	2	121.5077	4.843	9	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[5]H)(O)	C(C[6]C[6]2H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CC[5]H)(O)	C(C[6]C[6]2H)(CCO)(H)2	O(CCC)	120.3550	0.000	1	120.3550	0.000	1	121.5077	4.843	9	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[5]O)(O)	C(C[6]C[6,6]C[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CC[5]O)(O)	C(C[6]C[6,6]C[6]H)(CCO)(H)2	O(CCC)	118.0740	0.000	1	118.0740	0.000	1	121.5077	4.843	9	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(COO)(O)	C(C[6]C[6,6a]C[6,6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(COO)(O)	C(C[6]C[6,6a]C[6,6]H)(CCO)(H)2	O(CCC)	123.9950	0.000	1	123.9950	0.000	1	121.5077	4.843	9	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	N[5]-4:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCH)(O)	C(N[5]C[5]2C)(CCO)(H)2	O(CCC)	C(CN[5]HH)(CCH)(O)	C(N[5]C[5]2C)(CCO)(H)2	O(CCC)	121.4570	0.000	1	121.4570	0.000	1	121.4570	0.000	1	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(NHH)(O)	C(CN[6]HH)(CNO)(Br)(H)	O(CCN)	C(CBrCH)(NHH)(O)	C(CN[6]HH)(CNO)(Br)(H)	O(CCN)	119.0730	0.000	1	119.0730	0.000	1	119.0730	0.000	1	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(NCC)(O)	C(CCHH)(CNO)(Cl)(H)	O(CCN)	C(CClCH)(NCC)(O)	C(CCHH)(CNO)(Cl)(H)	O(CCN)	122.0400	0.000	1	122.0400	0.000	1	119.9578	10.635	4	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(NCC)(O)	C(CC[6a]BrH)(CNO)(Cl)(H)	O(CCN)	C(CClCH)(NCC)(O)	C(CC[6a]BrH)(CNO)(Cl)(H)	O(CCN)	115.9540	0.000	1	115.9540	0.000	1	119.9578	10.635	4	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(NCH)(O)	C(CCHH)(CNO)(Cl)(H)	O(CCN)	C(CClCH)(NCH)(O)	C(CCHH)(CNO)(Cl)(H)	O(CCN)	118.7170	0.000	1	118.7170	0.000	1	119.9578	10.635	4	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(NCH)(O)	C(CH3)(CNO)(Cl)(H)	O(CCN)	C(CClCH)(NCH)(O)	C(CH3)(CNO)(Cl)(H)	O(CCN)	123.1200	0.000	1	123.1200	0.000	1	119.9578	10.635	4	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(NCC)(O)	C(CCHH)(CNO)(F)2	O(CCN)	C(CCFF)(NCC)(O)	C(CCHH)(CNO)(F)2	O(CCN)	117.6090	0.000	1	117.6090	0.000	1	117.6688	0.883	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(NCH)(O)	C(CC[6a]CO)(CNO)(F)2	O(CCN)	C(CCFF)(NCH)(O)	C(CC[6a]CO)(CNO)(F)2	O(CCN)	117.6795	0.018	2	117.6795	0.000	2	117.6688	0.883	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(NHH)(O)	C(CC[6]HN)(CNO)(F)2	O(CCN)	C(CCFF)(NHH)(O)	C(CC[6]HN)(CNO)(F)2	O(CCN)	116.8295	0.231	2	116.8295	0.053	2	117.6688	0.883	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(NHP)(O)	C(CCFF)(CNO)(F)2	O(CCN)	C(CCFF)(NHP)(O)	C(CCFF)(CNO)(F)2	O(CCN)	119.3860	0.000	1	119.3860	0.000	1	117.6688	0.883	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(NCC)(O)	C(CF3)(CNO)(F)(H)	O(CCN)	C(CCFH)(NCC)(O)	C(CF3)(CNO)(F)(H)	O(CCN)	115.1340	3.817	3	115.1340	14.573	3	117.9275	5.521	13	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(NCH)(O)	C(CCHH)(CNO)(F)(H)	O(CCN)	C(CCFH)(NCH)(O)	C(CCHH)(CNO)(F)(H)	O(CCN)	119.4188	0.469	4	119.4188	0.220	4	117.9275	5.521	13	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(NCH)(O)	C(CC[6a]CO)(CNO)(F)(H)	O(CCN)	C(CCFH)(NCH)(O)	C(CC[6a]CO)(CNO)(F)(H)	O(CCN)	119.0375	1.244	2	119.0375	1.547	2	117.9275	5.521	13	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(NCH)(O)	C(CH3)(CNO)(F)(H)	O(CCN)	C(CCFH)(NCH)(O)	C(CH3)(CNO)(F)(H)	O(CCN)	118.1500	0.023	2	118.1500	0.001	2	117.9275	5.521	13	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(NHH)(O)	C(CCHH)(CNO)(F)(H)	O(CCN)	C(CCFH)(NHH)(O)	C(CCHH)(CNO)(F)(H)	O(CCN)	117.8025	0.052	2	117.8025	0.003	2	117.9275	5.521	13	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CB[5]CH)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CB[5]CH)(CNO)(H)2	O(CCN)	119.9370	1.585	2	119.9370	2.513	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CCCH)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CCCH)(CNO)(H)2	O(CCN)	119.1695	0.438	2	119.1695	0.192	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CCHH)(CNO)(H)2	O(CCN)	120.5352	0.919	48	120.5352	0.844	48	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CCHO)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CCHO)(CNO)(H)2	O(CCN)	118.3690	0.000	1	118.3690	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CCHP)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CCHP)(CNO)(H)2	O(CCN)	121.2290	0.468	2	121.2290	0.219	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CC[6]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CC[6]HH)(CNO)(H)2	O(CCN)	122.1195	0.449	2	122.1195	0.202	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CC[6]HP)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CC[6]HP)(CNO)(H)2	O(CCN)	121.7860	0.000	1	121.7860	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	120.8670	0.205	2	120.8670	0.042	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CC[6a]CO)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CC[6a]CO)(CNO)(H)2	O(CCN)	120.7400	0.000	1	120.7400	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CC[6a]HN)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CC[6a]HN)(CNO)(H)2	O(CCN)	120.0100	2.240	3	120.0100	5.019	3	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CCoHH)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CCoHH)(CNO)(H)2	O(CCN)	118.1700	0.000	1	118.1700	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CH3)(CNO)(H)2	O(CCN)	120.8129	2.565	12	120.8129	6.580	12	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CHHN)(CNO)(H)2	O(CCN)	120.0077	0.738	3	120.0077	0.544	3	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(O)	C(CHHP)(CNO)(H)2	O(CCN)	C(CCHH)(NCC)(O)	C(CHHP)(CNO)(H)2	O(CCN)	121.0530	0.000	1	121.0530	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CCCH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CCCH)(CNO)(H)2	O(CCN)	121.7774	1.158	16	121.7774	1.340	16	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	121.8810	1.176	165	121.8810	1.382	165	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CCHN)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CCHN)(CNO)(H)2	O(CCN)	121.3378	0.696	11	121.3378	0.484	11	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CCHO)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CCHO)(CNO)(H)2	O(CCN)	121.0864	0.719	7	121.0864	0.516	7	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CCHS)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CCHS)(CNO)(H)2	O(CCN)	121.6740	0.000	1	121.6740	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[3]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[3]HH)(CNO)(H)2	O(CCN)	121.5360	0.000	1	121.5360	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[5]CH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[5]CH)(CNO)(H)2	O(CCN)	121.2810	0.720	6	121.2810	0.519	6	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[5]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[5]HH)(CNO)(H)2	O(CCN)	120.5220	1.037	2	120.5220	1.075	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[5]HN)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[5]HN)(CNO)(H)2	O(CCN)	121.2770	0.000	1	121.2770	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[5a]CH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[5a]CH)(CNO)(H)2	O(CCN)	120.7160	0.000	1	120.7160	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[5a]C[6a]H)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[5a]C[6a]H)(CNO)(H)2	O(CCN)	120.1580	0.000	1	120.1580	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[5a]HO)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[5a]HO)(CNO)(H)2	O(CCN)	121.6430	0.000	1	121.6430	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	120.7165	0.363	4	120.7165	0.132	4	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[6a]CS)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[6a]CS)(CNO)(H)2	O(CCN)	122.7710	0.000	1	122.7710	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[6a]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[6a]HH)(CNO)(H)2	O(CCN)	121.9796	1.200	5	121.9796	1.441	5	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[6a]HN)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[6a]HN)(CNO)(H)2	O(CCN)	120.4641	1.220	8	120.4641	1.488	8	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CC[6a]HO)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CC[6a]HO)(CNO)(H)2	O(CCN)	121.9770	1.076	3	121.9770	1.158	3	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CClHH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CClHH)(CNO)(H)2	O(CCN)	122.6794	0.796	5	122.6794	0.634	5	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CH3)(CNO)(H)2	O(CCN)	122.2768	0.727	14	122.2768	0.528	14	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	120.9738	1.050	32	120.9738	1.103	32	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CHHS)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CHHS)(CNO)(H)2	O(CCN)	121.2013	0.712	3	121.2013	0.507	3	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CN[5]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CN[5]HH)(CNO)(H)2	O(CCN)	119.1040	0.000	1	119.1040	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CN[5a]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CN[5a]HH)(CNO)(H)2	O(CCN)	119.9470	0.000	1	119.9470	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CN[5a]HO)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CN[5a]HO)(CNO)(H)2	O(CCN)	120.5235	0.129	2	120.5235	0.017	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CN[6]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CN[6]HH)(CNO)(H)2	O(CCN)	121.3172	0.764	10	121.3172	0.583	10	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CN[6a]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CN[6a]HH)(CNO)(H)2	O(CCN)	120.6160	0.371	4	120.6160	0.138	4	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(O)	C(CSiHH)(CNO)(H)2	O(CCN)	C(CCHH)(NCH)(O)	C(CSiHH)(CNO)(H)2	O(CCN)	118.8550	0.590	2	118.8550	0.348	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCN)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(CCHH)(NCN)(O)	C(CH3)(CNO)(H)2	O(CCN)	122.7880	0.000	1	122.7880	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCO)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NCO)(O)	C(CCHH)(CNO)(H)2	O(CCN)	122.5713	0.750	4	122.5713	0.562	4	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCO)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	C(CCHH)(NCO)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	123.3130	0.000	1	123.3130	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCO)(O)	C(CC[6a]HP)(CNO)(H)2	O(CCN)	C(CCHH)(NCO)(O)	C(CC[6a]HP)(CNO)(H)2	O(CCN)	121.7175	0.414	4	121.7175	0.171	4	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCS)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NCS)(O)	C(CCHH)(CNO)(H)2	O(CCN)	123.5300	0.474	2	123.5300	0.224	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCS)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	C(CCHH)(NCS)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	122.4990	0.000	1	122.4990	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCoC)(O)	C(CCCS)(CNO)(H)2	O(CCN)	C(CCHH)(NCoC)(O)	C(CCCS)(CNO)(H)2	O(CCN)	119.7160	0.000	1	119.7160	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCuC)(O)	C(CC[6a]HN)(CNO)(H)2	O(CCN)	C(CCHH)(NCuC)(O)	C(CC[6a]HN)(CNO)(H)2	O(CCN)	119.5180	0.000	1	119.5180	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CCHH)(CNO)(H)2	O(CCN)	121.5753	1.094	35	121.5753	1.196	35	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CCHN)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CCHN)(CNO)(H)2	O(CCN)	120.1845	1.183	25	120.1845	1.400	25	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CCHO)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CCHO)(CNO)(H)2	O(CCN)	121.0565	0.538	2	121.0565	0.290	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CC[5]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CC[5]HH)(CNO)(H)2	O(CCN)	120.4084	1.038	15	120.4084	1.077	15	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CC[6]CH)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CC[6]CH)(CNO)(H)2	O(CCN)	121.7960	0.000	1	121.7960	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CC[6]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CC[6]HH)(CNO)(H)2	O(CCN)	121.1210	0.000	1	121.1210	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CC[6]HO)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CC[6]HO)(CNO)(H)2	O(CCN)	123.3910	0.000	1	123.3910	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CC[6a]2H)(CNO)(H)2	O(CCN)	120.7050	0.000	1	120.7050	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CClHH)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CClHH)(CNO)(H)2	O(CCN)	120.7060	0.000	1	120.7060	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CCoHH)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CCoHH)(CNO)(H)2	O(CCN)	121.9400	0.000	1	121.9400	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CH3)(CNO)(H)2	O(CCN)	120.8180	0.000	1	120.8180	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CHHN)(CNO)(H)2	O(CCN)	120.6693	0.686	7	120.6693	0.471	7	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CN[5a]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CN[5a]HH)(CNO)(H)2	O(CCN)	120.9857	0.744	6	120.9857	0.554	6	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CN[6]CH)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CN[6]CH)(CNO)(H)2	O(CCN)	120.9130	1.465	12	120.9130	2.147	12	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHH)(O)	C(CN[6a]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NHH)(O)	C(CN[6a]HH)(CNO)(H)2	O(CCN)	121.4405	0.320	2	121.4405	0.103	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHN)(O)	C(CCCH)(CNO)(H)2	O(CCN)	C(CCHH)(NHN)(O)	C(CCCH)(CNO)(H)2	O(CCN)	124.1500	0.000	1	124.1500	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHN)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NHN)(O)	C(CCHH)(CNO)(H)2	O(CCN)	123.2546	1.109	22	123.2546	1.229	22	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHN)(O)	C(CCHN)(CNO)(H)2	O(CCN)	C(CCHH)(NHN)(O)	C(CCHN)(CNO)(H)2	O(CCN)	121.3810	0.000	1	121.3810	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHN)(O)	C(CC[6a]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NHN)(O)	C(CC[6a]HH)(CNO)(H)2	O(CCN)	122.1197	0.478	4	122.1197	0.229	4	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHN)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(CCHH)(NHN)(O)	C(CH3)(CNO)(H)2	O(CCN)	122.6627	0.637	10	122.6627	0.406	10	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHN)(O)	C(CHHS)(CNO)(H)2	O(CCN)	C(CCHH)(NHN)(O)	C(CHHS)(CNO)(H)2	O(CCN)	121.3910	0.000	1	121.3910	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHN)(O)	C(CN[5a]HH)(CNO)(H)2	O(CCN)	C(CCHH)(NHN)(O)	C(CN[5a]HH)(CNO)(H)2	O(CCN)	121.4105	0.231	2	121.4105	0.053	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHO)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NHO)(O)	C(CCHH)(CNO)(H)2	O(CCN)	122.7217	0.729	3	122.7217	0.532	3	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHO)(O)	C(CCHO)(CNO)(H)2	O(CCN)	C(CCHH)(NHO)(O)	C(CCHO)(CNO)(H)2	O(CCN)	120.2720	0.000	1	120.2720	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHO)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(CCHH)(NHO)(O)	C(CH3)(CNO)(H)2	O(CCN)	121.9813	0.183	3	121.9813	0.034	3	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHS)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NHS)(O)	C(CCHH)(CNO)(H)2	O(CCN)	124.2739	0.449	8	124.2739	0.201	8	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NHS)(O)	C(CH3)(CNO)(H)2	O(CCN)	C(CCHH)(NHS)(O)	C(CH3)(CNO)(H)2	O(CCN)	125.1220	0.000	1	125.1220	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NNS)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NNS)(O)	C(CCHH)(CNO)(H)2	O(CCN)	124.4760	1.239	2	124.4760	1.535	2	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NNS)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	C(CCHH)(NNS)(O)	C(CC[6a]CH)(CNO)(H)2	O(CCN)	124.6860	0.000	1	124.6860	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NNiC)(O)	C(CHHN)(CNO)(H)2	O(CCN)	C(CCHH)(NNiC)(O)	C(CHHN)(CNO)(H)2	O(CCN)	117.3830	0.000	1	117.3830	0.000	1	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NNiC)(O)	C(CHHS)(CNO)(H)2	O(CCN)	C(CCHH)(NNiC)(O)	C(CHHS)(CNO)(H)2	O(CCN)	118.3747	1.468	7	118.3747	2.156	7	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NSiC)(O)	C(CCHH)(CNO)(H)2	O(CCN)	C(CCHH)(NSiC)(O)	C(CCHH)(CNO)(H)2	O(CCN)	120.9788	0.357	4	120.9788	0.127	4	121.4420	2.068	587	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(NC[6a]C)(O)	C(C[3]C[3]2C)(CNO)(H)2	O(CCN)	C(CC[3]HH)(NC[6a]C)(O)	C(C[3]C[3]2C)(CNO)(H)2	O(CCN)	120.3577	0.107	3	120.3577	0.011	3	120.3577	0.011	3	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:	C(CC[3x6]HH)(NC[5a]H)(O)	C(C[3x6]C[6,6]3)(CNO)(H)2	O(CCN)	C(CC[3x6]HH)(NC[5a]H)(O)	C(C[3x6]C[6,6]3)(CNO)(H)2	O(CCN)	123.4045	0.359	2	123.4045	0.129	2	124.0110	0.730	5	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:	C(CC[3x6]HH)(NHN)(O)	C(C[3x6]C[6,6]3)(CNO)(H)2	O(CCN)	C(CC[3x6]HH)(NHN)(O)	C(C[3x6]C[6,6]3)(CNO)(H)2	O(CCN)	124.4153	0.885	3	124.4153	0.783	3	124.0110	0.730	5	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(NCC)(O)	C(C[4]C[4]2H)(CNO)(H)2	O(CCN)	C(CC[4]HH)(NCC)(O)	C(C[4]C[4]2H)(CNO)(H)2	O(CCN)	119.0830	0.000	2	119.0830	0.000	2	120.7842	2.097	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(NC[6a]H)(O)	C(C[4]C[4]2H)(CNO)(H)2	O(CCN)	C(CC[4]HH)(NC[6a]H)(O)	C(C[4]C[4]2H)(CNO)(H)2	O(CCN)	122.2920	0.000	1	122.2920	0.000	1	120.7842	2.097	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(NC[6a]H)(O)	C(C[4]C[6a]C[4]2)(CNO)(H)2	O(CCN)	C(CC[4]HH)(NC[6a]H)(O)	C(C[4]C[6a]C[4]2)(CNO)(H)2	O(CCN)	121.4157	0.783	3	121.4157	0.613	3	120.7842	2.097	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(NCC)(O)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(H)2	O(CCN)	C(CC[5,6]HH)(NCC)(O)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(H)2	O(CCN)	121.6810	0.000	1	121.6810	0.000	1	121.4603	0.355	4	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(NCC)(O)	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(H)2	O(CCN)	C(CC[5,6]HH)(NCC)(O)	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(H)2	O(CCN)	121.6210	0.000	1	121.6210	0.000	1	121.4603	0.355	4	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(NCH)(O)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CNO)(H)2	O(CCN)	C(CC[5,6]HH)(NCH)(O)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CNO)(H)2	O(CCN)	121.2695	0.958	2	121.2695	0.918	2	121.4603	0.355	4	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:F-1:H-1:	C-3:	C(CC[5]FH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(F)(H)	O(CCN)	C(CC[5]FH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(F)(H)	O(CCN)	118.2908	0.765	4	118.2908	0.585	4	118.2908	0.585	4	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NCC)(O)	C(C[5]C[5,5]C[5]H)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NCC)(O)	C(C[5]C[5,5]C[5]H)(CNO)(H)2	O(CCN)	120.5350	0.277	2	120.5350	0.077	2	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NCH)(O)	C(C[5]C[5,6a]C[5]C)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5,6a]C[5]C)(CNO)(H)2	O(CCN)	121.7100	0.000	1	121.7100	0.000	1	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]2C)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]2C)(CNO)(H)2	O(CCN)	121.7250	0.280	2	121.7250	0.078	2	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]2H)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]2H)(CNO)(H)2	O(CCN)	121.7975	0.672	2	121.7975	0.452	2	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(H)2	O(CCN)	121.2096	0.828	10	121.2096	0.685	10	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NC[6]H)(O)	C(C[5]C[5]N[5]C)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NC[6]H)(O)	C(C[5]C[5]N[5]C)(CNO)(H)2	O(CCN)	121.7930	0.071	2	121.7930	0.005	2	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NC[6a]H)(O)	C(C[5]C[5,6a]C[5,5]H)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NC[6a]H)(O)	C(C[5]C[5,6a]C[5,5]H)(CNO)(H)2	O(CCN)	121.3320	0.000	1	121.3320	0.000	1	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NC[6a]H)(O)	C(C[5]C[5]S[5]H)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NC[6a]H)(O)	C(C[5]C[5]S[5]H)(CNO)(H)2	O(CCN)	121.6350	0.881	2	121.6350	0.776	2	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NHH)(O)	C(C[5]C[5,5]N[5]H)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NHH)(O)	C(C[5]C[5,5]N[5]H)(CNO)(H)2	O(CCN)	121.0830	0.000	1	121.0830	0.000	1	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NHH)(O)	C(C[5]C[5]2C)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NHH)(O)	C(C[5]C[5]2C)(CNO)(H)2	O(CCN)	121.2714	1.674	10	121.2714	2.802	10	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NHH)(O)	C(C[5]C[5]2H)(CNO)(H)2	O(CCN)	C(CC[5]HH)(NHH)(O)	C(C[5]C[5]2H)(CNO)(H)2	O(CCN)	120.5740	1.214	5	120.5740	1.475	5	121.2309	1.194	38	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(NCC)(O)	C(C[6,6]C[6,6]C[6]2)(CNO)(H)2	O(CCN)	C(CC[6,6]HH)(NCC)(O)	C(C[6,6]C[6,6]C[6]2)(CNO)(H)2	O(CCN)	119.5590	0.000	1	119.5590	0.000	1	119.5590	0.000	1	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:F-1:F-1:	C-3:	C(CC[6]FF)(NCC)(O)	C(C[6]C[6,6a]N[6]H)(CNO)(F)2	O(CCN)	C(CC[6]FF)(NCC)(O)	C(C[6]C[6,6a]N[6]H)(CNO)(F)2	O(CCN)	116.4280	0.000	1	116.4280	0.000	1	117.8185	3.867	2	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:F-1:F-1:	C-3:	C(CC[6]FF)(NCH)(O)	C(C[6]C[6,6a]C[6]O)(CNO)(F)2	O(CCN)	C(CC[6]FF)(NCH)(O)	C(C[6]C[6,6a]C[6]O)(CNO)(F)2	O(CCN)	119.2090	0.000	1	119.2090	0.000	1	117.8185	3.867	2	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCC)(O)	C(C[6]C[6,6a]C[6]C)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCC)(O)	C(C[6]C[6,6a]C[6]C)(CNO)(H)2	O(CCN)	121.7540	0.000	1	121.7540	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCC)(O)	C(C[6]C[6,6a]N[6]H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCC)(O)	C(C[6]C[6,6a]N[6]H)(CNO)(H)2	O(CCN)	116.7150	0.000	1	116.7150	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCC)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCC)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	121.3640	0.000	1	121.3640	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]2C)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]2C)(CNO)(H)2	O(CCN)	122.8245	1.680	11	122.8245	2.823	11	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	121.1925	0.190	2	121.1925	0.036	2	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]N[6]H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]N[6]H)(CNO)(H)2	O(CCN)	121.9455	1.152	2	121.9455	1.327	2	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]O[6]H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCH)(O)	C(C[6]C[6]O[6]H)(CNO)(H)2	O(CCN)	121.2590	1.193	4	121.2590	1.423	4	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCO)(O)	C(C[6]C[5a,6]C[6]C)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCO)(O)	C(C[6]C[5a,6]C[6]C)(CNO)(H)2	O(CCN)	121.5650	0.000	1	121.5650	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCO)(O)	C(C[6]C[6,6]C[6]H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCO)(O)	C(C[6]C[6,6]C[6]H)(CNO)(H)2	O(CCN)	124.2600	0.000	2	124.2600	0.000	2	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NC[6]H)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NC[6]H)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	121.4270	0.000	1	121.4270	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NC[6a]C)(O)	C(C[6]C[6,6a]C[6]C)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NC[6a]C)(O)	C(C[6]C[6,6a]C[6]C)(CNO)(H)2	O(CCN)	120.2890	0.000	1	120.2890	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NC[6a]H)(O)	C(C[6]C[6,6]C[6]H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NC[6a]H)(O)	C(C[6]C[6,6]C[6]H)(CNO)(H)2	O(CCN)	122.0660	0.000	1	122.0660	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NC[6a]H)(O)	C(C[6]C[6,6a]C[6]H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NC[6a]H)(O)	C(C[6]C[6,6a]C[6]H)(CNO)(H)2	O(CCN)	121.6710	0.000	1	121.6710	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NC[6a]H)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NC[6a]H)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	123.8690	0.000	1	123.8690	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NHH)(O)	C(C[6]C[6]2C)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NHH)(O)	C(C[6]C[6]2C)(CNO)(H)2	O(CCN)	120.1080	0.000	1	120.1080	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NHH)(O)	C(C[6]C[6]N[6]H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NHH)(O)	C(C[6]C[6]N[6]H)(CNO)(H)2	O(CCN)	121.4920	0.000	1	121.4920	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NHN)(O)	C(C[6]C[6]2C)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NHN)(O)	C(C[6]C[6]2C)(CNO)(H)2	O(CCN)	124.2040	0.000	1	124.2040	0.000	1	122.0432	3.098	33	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NCHH)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NCHH)(CNO)(H)2	O(CCN)	121.2880	0.000	1	121.2880	0.000	1	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NH3)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NH3)(CNO)(H)2	O(CCN)	120.7278	0.755	71	120.7278	0.570	71	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(O)	C(NMoCH)(CNO)(H)2	O(CCN)	C(CHHN)(NCH)(O)	C(NMoCH)(CNO)(H)2	O(CCN)	120.0680	0.000	1	120.0680	0.000	1	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NCoC)(O)	C(NCoCC)(CNO)(H)2	O(CCN)	C(CHHN)(NCoC)(O)	C(NCoCC)(CNO)(H)2	O(CCN)	118.2000	0.000	1	118.2000	0.000	1	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NCuC)(O)	C(NCuHH)(CNO)(H)2	O(CCN)	C(CHHN)(NCuC)(O)	C(NCuHH)(CNO)(H)2	O(CCN)	120.1590	0.000	1	120.1590	0.000	1	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(NC3)(CNO)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(NC3)(CNO)(H)2	O(CCN)	122.1430	0.000	1	122.1430	0.000	1	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(NCCH)(CNO)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(NCCH)(CNO)(H)2	O(CCN)	122.5140	0.000	1	122.5140	0.000	1	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(NCoCC)(CNO)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(NCoCC)(CNO)(H)2	O(CCN)	121.7050	0.207	4	121.7050	0.043	4	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(NH3)(CNO)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(NH3)(CNO)(H)2	O(CCN)	119.6150	0.000	1	119.6150	0.000	1	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NHH)(O)	C(NNiCC)(CNO)(H)2	O(CCN)	C(CHHN)(NHH)(O)	C(NNiCC)(CNO)(H)2	O(CCN)	122.4138	0.992	5	122.4138	0.985	5	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NHN)(O)	C(NC3)(CNO)(H)2	O(CCN)	C(CHHN)(NHN)(O)	C(NC3)(CNO)(H)2	O(CCN)	125.0167	0.423	3	125.0167	0.179	3	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NHO)(O)	C(NC3)(CNO)(H)2	O(CCN)	C(CHHN)(NHO)(O)	C(NC3)(CNO)(H)2	O(CCN)	124.4400	0.000	1	124.4400	0.000	1	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NReC)(O)	C(NReCH)(CNO)(H)2	O(CCN)	C(CHHN)(NReC)(O)	C(NReCH)(CNO)(H)2	O(CCN)	121.3250	0.000	1	121.3250	0.000	1	121.0366	1.503	92	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	N[3x6]-4:C-3:H-1:H-1:	C-3:	C(CN[3x6]HH)(NCC)(O)	C(N[3x6]C[6,6]3)(CNO)(H)2	O(CCN)	C(CN[3x6]HH)(NCC)(O)	C(N[3x6]C[6,6]3)(CNO)(H)2	O(CCN)	121.3740	0.000	1	121.3740	0.000	1	121.3740	0.000	1	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(NCH)(O)	C(PC[6a]2O)(CNO)(H)2	O(CCN)	C(CHHP)(NCH)(O)	C(PC[6a]2O)(CNO)(H)2	O(CCN)	121.5675	0.655	6	121.5675	0.430	6	121.5675	0.430	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(NCC)(O)	C(SC[6a]OO)(CNO)(H)2	O(CCN)	C(CHHS)(NCC)(O)	C(SC[6a]OO)(CNO)(H)2	O(CCN)	118.0240	0.000	1	118.0240	0.000	1	118.5270	0.506	2	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(NCH)(O)	C(SO3)(CNO)(H)2	O(CCN)	C(CHHS)(NCH)(O)	C(SO3)(CNO)(H)2	O(CCN)	119.0300	0.000	1	119.0300	0.000	1	118.5270	0.506	2	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:O-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OCo2)(O)	C(CCHH)(COO)(H)2	O(CCO)	C(CCHH)(OCo2)(O)	C(CCHH)(COO)(H)2	O(CCO)	118.4040	0.420	4	118.4040	0.176	4	119.3348	6.103	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:O-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi2)(O)	C(CHHN)(COO)(H)2	O(CCO)	C(CCHH)(ONi2)(O)	C(CHHN)(COO)(H)2	O(CCO)	118.0670	0.000	1	118.0670	0.000	1	119.3348	6.103	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:O-3:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(ONi2)(O)	C(CNiHH)(COO)(H)2	O(CCO)	C(CCHH)(ONi2)(O)	C(CNiHH)(COO)(H)2	O(CCO)	124.3260	0.000	1	124.3260	0.000	1	119.3348	6.103	6	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:O-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OCo2)(O)	C(NCoCC)(COO)(H)2	O(CCO)	C(CHHN)(OCo2)(O)	C(NCoCC)(COO)(H)2	O(CCO)	120.1505	1.305	2	120.1505	1.702	2	119.5009	0.564	7	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:1:1:	3:	C-4:O-3:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OMn2)(O)	C(NMnCC)(COO)(H)2	O(CCO)	C(CHHN)(OMn2)(O)	C(NMnCC)(COO)(H)2	O(CCO)	119.2410	0.354	5	119.2410	0.126	5	119.5009	0.564	7	121.2086	2.695	927	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:C-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCC)(O)	C(CC[5]CH)(CCO)(OC)(H)	O(CCC)	C(CCHO)(CCC)(O)	C(CC[5]CH)(CCO)(OC)(H)	O(CCC)	120.9230	0.000	1	120.9230	0.000	1	118.5080	6.347	3	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:C-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(O)	C(CCHH)(CCO)(OH)(H)	O(CCC)	C(CCHO)(CCH)(O)	C(CCHH)(CCO)(OH)(H)	O(CCC)	118.7050	0.000	1	118.7050	0.000	1	118.5080	6.347	3	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:C-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(O)	C(CC[6a]HO)(CCO)(OC)(H)	O(CCC)	C(CCHO)(CCH)(O)	C(CC[6a]HO)(CCO)(OC)(H)	O(CCC)	115.8960	0.000	1	115.8960	0.000	1	118.5080	6.347	3	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CC3)(CNO)(NC)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CC3)(CNO)(NC)(H)	O(CCN)	118.0750	0.000	1	118.0750	0.000	1	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CCHH)(CNO)(NC)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CCHH)(CNO)(NC)(H)	O(CCN)	119.7400	0.000	1	119.7400	0.000	1	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CC[5]HO)(CNO)(NN)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CC[5]HO)(CNO)(NN)(H)	O(CCN)	117.6115	0.339	2	117.6115	0.115	2	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NC)(H)	O(CCN)	121.6580	0.000	1	121.6580	0.000	1	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NC)(H)	O(CCN)	122.2330	0.000	1	122.2330	0.000	1	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NN)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NN)(H)	O(CCN)	119.0810	0.000	1	119.0810	0.000	1	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NC)(H)	O(CCN)	120.4230	2.260	4	120.4230	5.109	4	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NC)(H)	O(CCN)	121.7377	1.064	3	121.7377	1.132	3	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NN)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NN)(H)	O(CCN)	120.4050	0.000	1	120.4050	0.000	1	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CHHO)(CNO)(NC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CHHO)(CNO)(NC)(H)	O(CCN)	120.1090	0.547	2	120.1090	0.300	2	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NC)(H)	O(CCN)	123.0520	0.000	1	123.0520	0.000	1	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(NHN)(O)	C(CCCH)(CNO)(NS)(H)	O(CCN)	C(CCHN)(NHN)(O)	C(CCCH)(CNO)(NS)(H)	O(CCN)	121.3960	0.000	1	121.3960	0.000	1	120.4203	3.313	19	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCC)(O)	C(CCCH)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NCC)(O)	C(CCCH)(CNO)(OC)(H)	O(CCN)	119.6440	0.000	1	119.6440	0.000	1	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCC)(O)	C(CCCH)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NCC)(O)	C(CCCH)(CNO)(OH)(H)	O(CCN)	121.1880	0.000	1	121.1880	0.000	1	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCC)(O)	C(CCHH)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NCC)(O)	C(CCHH)(CNO)(OC)(H)	O(CCN)	120.2860	0.000	1	120.2860	0.000	1	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCC)(O)	C(CCHO)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NCC)(O)	C(CCHO)(CNO)(OC)(H)	O(CCN)	119.7752	1.020	4	119.7752	1.041	4	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCC)(O)	C(CC[6a]2H)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NCC)(O)	C(CC[6a]2H)(CNO)(OH)(H)	O(CCN)	120.7720	0.000	1	120.7720	0.000	1	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CCCH)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CCCH)(CNO)(OC)(H)	O(CCN)	119.0540	1.314	4	119.0540	1.726	4	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CCHH)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CCHH)(CNO)(OC)(H)	O(CCN)	117.8340	0.000	1	117.8340	0.000	1	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CCHH)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CCHH)(CNO)(OH)(H)	O(CCN)	120.6020	0.139	2	120.6020	0.019	2	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CCHO)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CCHO)(CNO)(OC)(H)	O(CCN)	119.1076	1.774	7	119.1076	3.147	7	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	119.8589	1.185	16	119.8589	1.405	16	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CC[6a]HH)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CC[6a]HH)(CNO)(OC)(H)	O(CCN)	118.8587	1.233	3	118.8587	1.521	3	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CC[6a]HH)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CC[6a]HH)(CNO)(OH)(H)	O(CCN)	120.9827	0.603	3	120.9827	0.364	3	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CH3)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CH3)(CNO)(OC)(H)	O(CCN)	121.4135	0.179	2	121.4135	0.032	2	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CH3)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CH3)(CNO)(OH)(H)	O(CCN)	120.6625	1.129	4	120.6625	1.274	4	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCH)(O)	C(CH3)(CNO)(OSi)(H)	O(CCN)	C(CCHO)(NCH)(O)	C(CH3)(CNO)(OSi)(H)	O(CCN)	120.9480	0.000	1	120.9480	0.000	1	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCN)(O)	C(CH3)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NCN)(O)	C(CH3)(CNO)(OC)(H)	O(CCN)	122.7675	0.177	4	122.7675	0.031	4	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NHH)(O)	C(CCHH)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NHH)(O)	C(CCHH)(CNO)(OC)(H)	O(CCN)	118.9060	0.000	1	118.9060	0.000	1	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NHH)(O)	C(CCHH)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NHH)(O)	C(CCHH)(CNO)(OH)(H)	O(CCN)	118.8455	0.258	2	118.8455	0.067	2	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NHH)(O)	C(CCHO)(CNO)(OC)(H)	O(CCN)	C(CCHO)(NHH)(O)	C(CCHO)(CNO)(OC)(H)	O(CCN)	117.8115	0.952	2	117.8115	0.907	2	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NHH)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NHH)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	118.6898	1.031	5	118.6898	1.064	5	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NHN)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NHN)(O)	C(CCHO)(CNO)(OH)(H)	O(CCN)	120.4477	0.960	3	120.4477	0.922	3	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NHN)(O)	C(CH3)(CNO)(OH)(H)	O(CCN)	C(CCHO)(NHN)(O)	C(CH3)(CNO)(OH)(H)	O(CCN)	121.0875	0.668	2	121.0875	0.447	2	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NHO)(O)	C(CCCH)(CNO)(ON)(H)	O(CCN)	C(CCHO)(NHO)(O)	C(CCCH)(CNO)(ON)(H)	O(CCN)	120.0790	0.000	1	120.0790	0.000	1	119.9159	2.134	71	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C-4:C-3:S-2:H-1:	C-3:	C(CCHS)(NCH)(O)	C(CCHH)(CNO)(SC)(H)	O(CCN)	C(CCHS)(NCH)(O)	C(CCHH)(CNO)(SC)(H)	O(CCN)	121.4270	0.369	3	121.4270	0.136	3	121.4270	0.136	3	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C[5,6]-4:C-3:O-2:H-1:	C-3:	C(CC[5,6]HO)(NCC)(O)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(OH)(H)	O(CCN)	C(CC[5,6]HO)(NCC)(O)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(OH)(H)	O(CCN)	116.7290	0.000	1	116.7290	0.000	1	118.6110	7.084	2	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C[5,6]-4:C-3:O-2:H-1:	C-3:	C(CC[5,6]HO)(NC[6]H)(O)	C(C[5,6]C[5,6]O[5]O[6])(CNO)(OC)(H)	O(CCN)	C(CC[5,6]HO)(NC[6]H)(O)	C(C[5,6]C[5,6]O[5]O[6])(CNO)(OC)(H)	O(CCN)	120.4930	0.000	1	120.4930	0.000	1	118.6110	7.084	2	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(NCC)(O)	C(C[5]C[5,5]O[5]H)(CNO)(OH)(H)	O(CCN)	C(CC[5]HO)(NCC)(O)	C(C[5]C[5,5]O[5]H)(CNO)(OH)(H)	O(CCN)	117.7920	0.000	1	117.7920	0.000	1	118.9805	2.825	2	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(NCH)(O)	C(C[5]C[5]O[5]C)(CNO)(OH)(H)	O(CCN)	C(CC[5]HO)(NCH)(O)	C(C[5]C[5]O[5]C)(CNO)(OH)(H)	O(CCN)	120.1690	0.000	1	120.1690	0.000	1	118.9805	2.825	2	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(NCH)(O)	C(C[6]C[6]2C)(CNO)(OC)(H)	O(CCN)	C(CC[6]HO)(NCH)(O)	C(C[6]C[6]2C)(CNO)(OC)(H)	O(CCN)	119.9970	0.000	1	119.9970	0.000	1	121.3935	3.900	2	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(NCO)(O)	C(C[6]C[6]O[6]H)(CNO)(OC)(H)	O(CCN)	C(CC[6]HO)(NCO)(O)	C(C[6]C[6]O[6]H)(CNO)(OC)(H)	O(CCN)	122.7900	0.000	1	122.7900	0.000	1	121.3935	3.900	2	119.9979	2.597	102	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:2:	3:	C-4:N-3:O-1:	C-4:C-3:C-2:O-2:	C-3:	C(CCCO)(NHH)(O)	C(CC[6a]BrH)(CNO)(CN)(OH)	O(CCN)	C(CCCO)(NHH)(O)	C(CC[6a]BrH)(CNO)(CN)(OH)	O(CCN)	118.4710	0.000	1	118.4710	0.000	1	118.4710	0.000	1	118.5455	0.011	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:2:2:	3:	C-4:N-3:O-1:	C-4:C-3:O-2:O-2:	C-3:	C(CCOO)(NHH)(O)	C(CC[6a]ClH)(CNO)(OH)2	O(CCN)	C(CCOO)(NHH)(O)	C(CC[6a]ClH)(CNO)(OH)2	O(CCN)	118.6200	0.000	1	118.6200	0.000	1	118.6200	0.000	1	118.5455	0.011	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:C-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(O)	C(CC[6a]HH)(CCO)(NCC)(H)	O(CCC)	C(CCHN)(CCH)(O)	C(CC[6a]HH)(CCO)(NCC)(H)	O(CCC)	119.7650	0.000	1	119.7650	0.000	1	120.3395	0.660	2	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:C-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CHN)(O)	C(CCHH)(CCO)(NCH)(H)	O(CCC)	C(CCHN)(CHN)(O)	C(CCHH)(CCO)(NCH)(H)	O(CCC)	120.9140	0.000	1	120.9140	0.000	1	120.3395	0.660	2	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:C[6a]-3:O-1:	C[5,6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[5,6]C[6a]H)(C[6a]C[6a]2)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	C(CC[5,6]C[6a]H)(C[6a]C[6a]2)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	120.7670	0.000	1	120.7670	0.000	1	120.7670	0.000	1	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:C[6a]-3:O-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	118.9600	0.000	1	118.9600	0.000	1	118.9600	0.000	1	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:C[6a]-3:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	118.5550	1.351	2	118.5550	1.824	2	119.7678	2.579	4	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:C[6a]-3:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	C(C[6]C[6,6a]O[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	C(C[6]C[6,6a]O[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	O(CC[6a]C)	120.9805	0.176	2	120.9805	0.031	2	119.7678	2.579	4	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NCC)(O)	C(CC[5a]HH)(CCO)(CNO)(H)	O(CCN)	C(CCCH)(NCC)(O)	C(CC[5a]HH)(CCO)(CNO)(H)	O(CCN)	118.4500	0.000	1	118.4500	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NCC)(O)	C(CC[6a]HH)(CCH)(CNO)(H)	O(CCN)	C(CCCH)(NCC)(O)	C(CC[6a]HH)(CCH)(CNO)(H)	O(CCN)	120.7820	0.000	1	120.7820	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NCC)(O)	C(CC[6a]HN)(CCO)(CNO)(H)	O(CCN)	C(CCCH)(NCC)(O)	C(CC[6a]HN)(CCO)(CNO)(H)	O(CCN)	118.2780	0.000	1	118.2780	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CCCH)(CCH)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CCCH)(CCH)(CNO)(H)	O(CCN)	122.4840	0.000	1	122.4840	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CCCO)(CCH)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CCCO)(CCH)(CNO)(H)	O(CCN)	121.3140	0.000	1	121.3140	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CCO)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CCO)(CNO)(H)	O(CCN)	119.5270	0.000	1	119.5270	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CNO)(COO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CNO)(COO)(H)	O(CCN)	121.2220	0.000	1	121.2220	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CH3)(CCO)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CH3)(CCO)(CNO)(H)	O(CCN)	122.3330	0.000	1	122.3330	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NHH)(O)	C(CCHH)(CNO)2(H)	O(CCN)	C(CCCH)(NHH)(O)	C(CCHH)(CNO)2(H)	O(CCN)	120.9400	0.369	2	120.9400	0.136	2	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NHH)(O)	C(CC[6]CH)(CNO)(COO)(H)	O(CCN)	C(CCCH)(NHH)(O)	C(CC[6]CH)(CNO)(COO)(H)	O(CCN)	120.1580	0.000	1	120.1580	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NHH)(O)	C(CH3)(CNO)2(H)	O(CCN)	C(CCCH)(NHH)(O)	C(CH3)(CNO)2(H)	O(CCN)	120.6800	0.000	1	120.6800	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NNiC)(O)	C(CCCH)(CNO)2(H)	O(CCN)	C(CCCH)(NNiC)(O)	C(CCCH)(CNO)2(H)	O(CCN)	116.7630	0.325	2	116.7630	0.106	2	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NNiC)(O)	C(CC[6a]HH)(CNO)2(H)	O(CCN)	C(CCCH)(NNiC)(O)	C(CC[6a]HH)(CNO)2(H)	O(CCN)	117.0990	0.000	1	117.0990	0.000	1	119.8489	3.754	15	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CC3)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CC3)(CNO)(NCC)(H)	O(CCN)	119.9800	0.000	1	119.9800	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CC3)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CC3)(CNO)(NCH)(H)	O(CCN)	118.3165	0.066	2	118.3165	0.004	2	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CCCH)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CCCH)(CNO)(NCC)(H)	O(CCN)	118.4847	1.520	4	118.4847	2.309	4	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	119.5610	1.954	7	119.5610	3.819	7	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CCHH)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CCHH)(CNO)(NCC)(H)	O(CCN)	119.4200	0.000	1	119.4200	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	119.3515	0.970	22	119.3515	0.942	22	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CC[5,6]HH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CC[5,6]HH)(CNO)(NCH)(H)	O(CCN)	121.5040	0.000	1	121.5040	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CC[5a]HH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CC[5a]HH)(CNO)(NCH)(H)	O(CCN)	115.9760	0.000	1	115.9760	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CC[6a]CH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CC[6a]CH)(CNO)(NCH)(H)	O(CCN)	117.3910	0.000	1	117.3910	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	O(CCN)	120.0043	1.644	6	120.0043	2.701	6	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	119.5523	2.217	8	119.5523	4.917	8	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CH3)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CH3)(CNO)(NCC)(H)	O(CCN)	119.5966	0.956	5	119.5966	0.915	5	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCC)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCC)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	119.4156	0.859	5	119.4156	0.737	5	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC3)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC3)(CNO)(NCC)(H)	O(CCN)	122.0720	0.000	1	122.0720	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC3)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC3)(CNO)(NCH)(H)	O(CCN)	120.6440	0.000	1	120.6440	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NCC)(H)	O(CCN)	120.1843	2.121	3	120.1843	4.499	3	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	120.7599	1.024	75	120.7599	1.048	75	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NHH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NHH)(H)	O(CCN)	120.6709	0.730	7	120.6709	0.533	7	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NHS)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCCH)(CNO)(NHS)(H)	O(CCN)	119.9666	1.424	5	119.9666	2.027	5	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCCO)(CNO)(NHS)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCCO)(CNO)(NHS)(H)	O(CCN)	121.2420	0.000	1	121.2420	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCC)(H)	O(CCN)	121.6992	0.955	6	121.6992	0.912	6	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	120.5647	1.253	164	120.5647	1.571	164	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCHI)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCHI)(CNO)(NCH)(H)	O(CCN)	120.2580	0.000	1	120.2580	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCHO)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCHO)(CNO)(NCH)(H)	O(CCN)	120.2316	1.227	5	120.2316	1.506	5	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[5a]HH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[5a]HH)(CNO)(NCH)(H)	O(CCN)	121.6235	1.404	8	121.6235	1.972	8	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[5a]HH)(CNO)(NHH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[5a]HH)(CNO)(NHH)(H)	O(CCN)	123.3790	0.000	1	123.3790	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]2H)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]2H)(CNO)(NCH)(H)	O(CCN)	120.6700	0.000	1	120.6700	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]CC)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]CC)(CNO)(NCC)(H)	O(CCN)	122.1520	0.000	1	122.1520	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]CH)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]CH)(CNO)(NCC)(H)	O(CCN)	121.4517	0.190	3	121.4517	0.036	3	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	O(CCN)	121.6497	0.923	4	121.6497	0.851	4	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	120.9051	1.610	121	120.9051	2.593	121	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NCS)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NCS)(H)	O(CCN)	119.4180	0.000	1	119.4180	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NHH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NHH)(H)	O(CCN)	120.3922	0.464	6	120.3922	0.215	6	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NHS)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HH)(CNO)(NHS)(H)	O(CCN)	120.1223	1.565	3	120.1223	2.449	3	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HO)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HO)(CNO)(NCH)(H)	O(CCN)	120.9755	0.726	2	120.9755	0.527	2	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CClCC)(CNO)(NHS)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CClCC)(CNO)(NHS)(H)	O(CCN)	120.2460	0.000	1	120.2460	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NCC)(H)	O(CCN)	119.6580	0.000	1	119.6580	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	120.4425	1.281	83	120.4425	1.642	83	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NCN)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NCN)(H)	O(CCN)	121.0437	0.952	3	121.0437	0.906	3	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NHH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NHH)(H)	O(CCN)	120.3840	0.484	4	120.3840	0.234	4	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NHS)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CH3)(CNO)(NHS)(H)	O(CCN)	120.8683	0.649	3	120.8683	0.421	3	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CHHO)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CHHO)(CNO)(NCH)(H)	O(CCN)	120.6386	1.330	9	120.6386	1.768	9	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NCH)(H)	O(CCN)	119.6052	1.055	8	119.6052	1.114	8	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NHH)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CHHS)(CNO)(NHH)(H)	O(CCN)	121.4520	0.000	1	121.4520	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCN)(O)	C(CHHO)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCN)(O)	C(CHHO)(CNO)(NCH)(H)	O(CCN)	121.6620	0.938	2	121.6620	0.879	2	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCO)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCO)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	121.4865	0.158	2	121.4865	0.025	2	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCO)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NCO)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	123.1990	0.000	1	123.1990	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	120.2920	0.891	4	120.2920	0.794	4	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	120.7505	1.767	6	120.7505	3.123	6	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CCHO)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CCHO)(CNO)(NCH)(H)	O(CCN)	119.8900	0.000	1	119.8900	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CC[6a]HH)(CNO)(NCC)(H)	O(CCN)	119.3040	0.000	1	119.3040	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	120.6660	0.466	3	120.6660	0.218	3	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CH3)(CNO)(NCH)(H)	O(CCN)	120.7374	1.277	9	120.7374	1.632	9	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CH3)(CNO)(NCN)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CH3)(CNO)(NCN)(H)	O(CCN)	119.5030	0.799	3	119.5030	0.638	3	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CHHS)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CHHS)(CNO)(NCH)(H)	O(CCN)	118.3680	0.000	2	118.3680	0.000	2	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHN)(O)	C(CCCH)(CNO)(NCH)(H)	O(CCN)	120.6980	0.000	1	120.6980	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHN)(O)	C(CCCH)(CNO)(NHS)(H)	O(CCN)	C(CCHN)(NHN)(O)	C(CCCH)(CNO)(NHS)(H)	O(CCN)	121.3000	0.000	1	121.3000	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHN)(O)	C(CCHH)(CNO)(NCH)(H)	O(CCN)	122.0720	0.000	1	122.0720	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHN)(O)	C(CCHH)(CNO)(NHS)(H)	O(CCN)	C(CCHN)(NHN)(O)	C(CCHH)(CNO)(NHS)(H)	O(CCN)	121.7410	0.000	1	121.7410	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHN)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	121.3805	0.192	2	121.3805	0.037	2	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHN)(O)	C(CH3)(CNO)(NHS)(H)	O(CCN)	C(CCHN)(NHN)(O)	C(CH3)(CNO)(NHS)(H)	O(CCN)	122.2390	0.000	1	122.2390	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHN)(O)	C(CHHO)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHN)(O)	C(CHHO)(CNO)(NCH)(H)	O(CCN)	121.3581	0.747	8	121.3581	0.559	8	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NHO)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	C(CCHN)(NHO)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	O(CCN)	121.7460	0.000	1	121.7460	0.000	1	120.5605	1.911	647	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HN)(NMoC)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HN)(NMoC)(CNO)(H)	O(CCN)	117.6930	0.000	1	117.6930	0.000	1	119.7666	7.155	8	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(NCuC)(O)	C(CC[6a]HH)(NCuC)(CNO)(H)	O(CCN)	C(CCHN)(NCuC)(O)	C(CC[6a]HH)(NCuC)(CNO)(H)	O(CCN)	118.1890	0.000	1	118.1890	0.000	1	119.7666	7.155	8	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CC[5]HH)(NCuC)(CNO)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CC[5]HH)(NCuC)(CNO)(H)	O(CCN)	119.4770	0.000	1	119.4770	0.000	1	119.7666	7.155	8	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CC[5]HH)(NNiC)(CNO)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CC[5]HH)(NNiC)(CNO)(H)	O(CCN)	118.5780	0.000	1	118.5780	0.000	1	119.7666	7.155	8	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CHHS)(NTcC)(CNO)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CHHS)(NTcC)(CNO)(H)	O(CCN)	117.8290	0.000	1	117.8290	0.000	1	119.7666	7.155	8	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(NNiC)(O)	C(CCHH)(NNiC)(CNO)(H)	O(CCN)	C(CCHN)(NNiC)(O)	C(CCHH)(NNiC)(CNO)(H)	O(CCN)	120.1500	0.000	1	120.1500	0.000	1	119.7666	7.155	8	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(NSnN)(O)	C(CC[6a]HH)(NSnC)(CNO)(H)	O(CCN)	C(CCHN)(NSnN)(O)	C(CC[6a]HH)(NSnC)(CNO)(H)	O(CCN)	123.1085	3.945	2	123.1085	15.563	2	119.7666	7.155	8	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:N[5]-3:C-3:H-1:	C-3:	C(CN[5]CH)(NC[6a]H)(O)	C(CC[5a]C[6a]H)(N[5]C[5]2)(CNO)(H)	O(CCN)	C(CN[5]CH)(NC[6a]H)(O)	C(CC[5a]C[6a]H)(N[5]C[5]2)(CNO)(H)	O(CCN)	120.1710	0.000	1	120.1710	0.000	1	120.0805	0.016	2	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C-4:N[5]-3:C-3:H-1:	C-3:	C(CN[5]CH)(NPdC)(O)	C(CC[6a]PdH)(N[5]C[5]2)(CNO)(H)	O(CCN)	C(CN[5]CH)(NPdC)(O)	C(CC[6a]PdH)(N[5]C[5]2)(CNO)(H)	O(CCN)	119.9900	0.000	1	119.9900	0.000	1	120.0805	0.016	2	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(NC[6]H)(O)	C(C[5]C[5]2C)(CCH)(CNO)(H)	O(CCN)	C(CC[5]CH)(NC[6]H)(O)	C(C[5]C[5]2C)(CCH)(CNO)(H)	O(CCN)	121.2680	0.000	1	121.2680	0.000	1	121.2680	0.000	1	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(NHS)(O)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CNO)(H)	O(CCN)	C(CC[6a]C[5]H)(NHS)(O)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CNO)(H)	O(CCN)	123.9330	0.000	1	123.9330	0.000	1	123.9330	0.000	1	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:N-3:H-1:	C-3:	C(CC[6]HN)(NCH)(O)	C(C[6]C[6]2C)(CNO)(NCC)(H)	O(CCN)	C(CC[6]HN)(NCH)(O)	C(C[6]C[6]2C)(CNO)(NCC)(H)	O(CCN)	122.7246	0.339	5	122.7246	0.115	5	122.5233	0.335	6	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C[6]-4:C-3:N-3:H-1:	C-3:	C(CC[6]HN)(NC[6]H)(O)	C(C[6]C[6]2H)(CNO)(NCC)(H)	O(CCN)	C(CC[6]HN)(NC[6]H)(O)	C(C[6]C[6]2H)(CNO)(NCC)(H)	O(CCN)	121.5170	0.000	1	121.5170	0.000	1	122.5233	0.335	6	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(NCH)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	O(CCN)	C(CC[6a]C[6]H)(NCH)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	O(CCN)	121.8910	0.000	1	121.8910	0.000	1	120.3663	3.025	3	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(NC[6]S)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	O(CCN)	C(CC[6a]C[6]H)(NC[6]S)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	O(CCN)	118.4720	0.000	1	118.4720	0.000	1	120.3663	3.025	3	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(NHH)(O)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CNO)(H)	O(CCN)	C(CC[6a]C[6]H)(NHH)(O)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CNO)(H)	O(CCN)	120.7360	0.000	1	120.7360	0.000	1	120.3663	3.025	3	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	C[6]-4:N-3:C-3:H-1:	C-3:	C(CC[6]HN)(NCH)(O)	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	O(CCN)	C(CC[6]HN)(NCH)(O)	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	O(CCN)	123.7020	0.000	1	123.7020	0.000	1	123.7020	0.000	1	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:1:	3:	C-4:N-3:O-1:	S-4:C-3:C-3:H-1:	C-3:	C(CCHS)(NCH)(O)	C(SC[6a]OO)(CNO)(COO)(H)	O(CCN)	C(CCHS)(NCH)(O)	C(SC[6a]OO)(CNO)(COO)(H)	O(CCN)	120.1510	0.000	1	120.1510	0.000	1	120.1510	0.000	1	120.5533	2.047	693	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:2:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:N-2:	C-3:	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CCH)(CNO)(NC)	O(CCN)	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CCH)(CNO)(NC)	O(CCN)	121.2295	0.650	2	121.2295	0.422	2	121.2295	0.422	2	121.8020	1.194	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:2:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(NCO)(O)	C(CCCH)(CCO)(CNO)(OH)	O(CCN)	C(CCCO)(NCO)(O)	C(CCCH)(CCO)(CNO)(OH)	O(CCN)	122.9470	0.000	1	122.9470	0.000	1	122.9470	0.000	1	121.8020	1.194	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:3:3:3:	3:	C-4:N-3:O-1:	C-4:C-3:C-3:N-3:	C-3:	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CNO)(COO)(NCH)	O(CCN)	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CNO)(COO)(NCH)	O(CCN)	120.5620	0.000	1	120.5620	0.000	1	120.5620	0.000	1	120.5620	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCC)(O)	C(CCHN)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCC)(O)	C(CCHN)(CH3)(CCO)(H)	O(CCC)	120.0945	0.617	2	120.0945	0.381	2	121.4798	2.628	12	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	121.5760	1.487	3	121.5760	2.211	3	121.4798	2.628	12	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCH)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	122.6320	0.385	3	122.6320	0.149	3	121.4798	2.628	12	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(O)	C(CCHS)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCH)(O)	C(CCHS)(CH3)(CCO)(H)	O(CCC)	120.8620	0.000	1	120.8620	0.000	1	121.4798	2.628	12	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(O)	C(CC[5]HH)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCH)(O)	C(CC[5]HH)(CH3)(CCO)(H)	O(CCC)	121.0950	0.000	1	121.0950	0.000	1	121.4798	2.628	12	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(O)	C(CC[6a]ClH)(CCHH)(CCO)(H)	O(CCC)	C(CCCH)(CCH)(O)	C(CC[6a]ClH)(CCHH)(CCO)(H)	O(CCC)	118.7170	0.000	1	118.7170	0.000	1	121.4798	2.628	12	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CNO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CNO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	O(CCC)	124.2710	0.000	1	124.2710	0.000	1	121.4798	2.628	12	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:C-3:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCH)(O)	C(C[6]C[6]2H)(CHHN)(CCO)(H)	O(CCC)	C(CC[6]CH)(CCH)(O)	C(C[6]C[6]2H)(CHHN)(CCO)(H)	O(CCC)	118.7890	0.000	1	118.7890	0.000	1	118.7890	0.000	1	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:Br-1:	C-3:	C(CBrCC)(NCC)(O)	C(CH3)2(CNO)(Br)	O(CCN)	C(CBrCC)(NCC)(O)	C(CH3)2(CNO)(Br)	O(CCN)	117.5600	0.000	1	117.5600	0.000	1	118.8240	2.502	4	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:Br-1:	C-3:	C(CBrCC)(NCH)(O)	C(CBrCH)(CH3)(CNO)(Br)	O(CCN)	C(CBrCC)(NCH)(O)	C(CBrCH)(CH3)(CNO)(Br)	O(CCN)	119.2410	0.000	1	119.2410	0.000	1	118.8240	2.502	4	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:Br-1:	C-3:	C(CBrCC)(NCH)(O)	C(CH3)2(CNO)(Br)	O(CCN)	C(CBrCC)(NCH)(O)	C(CH3)2(CNO)(Br)	O(CCN)	119.2475	2.319	2	119.2475	5.376	2	118.8240	2.502	4	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCC)(O)	C(CCCN)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCC)(O)	C(CCCN)(CH3)(CNO)(H)	O(CCN)	118.1400	0.000	1	118.1400	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCC)(O)	C(CCHH)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCC)(O)	C(CCHH)(CH3)(CNO)(H)	O(CCN)	118.5870	0.000	1	118.5870	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCC)(O)	C(CC[6a]HH)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCC)(O)	C(CC[6a]HH)(CH3)(CNO)(H)	O(CCN)	120.3050	0.000	1	120.3050	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCC)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(CCCH)(NCC)(O)	C(CH3)2(CNO)(H)	O(CCN)	121.1540	0.000	1	121.1540	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CCCH)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CCCH)(CH3)(CNO)(H)	O(CCN)	121.0150	0.000	1	121.0150	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CCCN)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CCCN)(CH3)(CNO)(H)	O(CCN)	120.3520	0.000	1	120.3520	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CCHH)(CCHN)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CCHH)(CCHN)(CNO)(H)	O(CCN)	122.7110	0.000	1	122.7110	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CCHH)(CCHO)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CCHH)(CCHO)(CNO)(H)	O(CCN)	121.0825	0.374	2	121.0825	0.140	2	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CCHH)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CCHH)(CH3)(CNO)(H)	O(CCN)	120.1692	2.027	5	120.1692	4.109	5	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CCHH)(CHHN)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CCHH)(CHHN)(CNO)(H)	O(CCN)	121.6220	0.000	1	121.6220	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CCHH)2(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CCHH)2(CNO)(H)	O(CCN)	120.9412	0.298	4	120.9412	0.089	4	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CCHO)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CCHO)(CH3)(CNO)(H)	O(CCN)	119.9850	0.000	1	119.9850	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[5]HO)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[5]HO)(CH3)(CNO)(H)	O(CCN)	121.1530	0.000	1	121.1530	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[6a]CH)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[6a]CH)(CH3)(CNO)(H)	O(CCN)	121.6485	1.258	2	121.6485	1.582	2	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[6a]CO)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[6a]CO)(CH3)(CNO)(H)	O(CCN)	119.8985	0.023	2	119.8985	0.001	2	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CCCH)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CCCH)(CNO)(H)	O(CCN)	120.0080	0.000	1	120.0080	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CHHN)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CHHN)(CNO)(H)	O(CCN)	121.4435	0.156	2	121.4435	0.024	2	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[6a]HN)(CCHO)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[6a]HN)(CCHO)(CNO)(H)	O(CCN)	120.9955	0.408	2	120.9955	0.166	2	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[6a]HN)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[6a]HN)(CH3)(CNO)(H)	O(CCN)	121.3260	0.198	2	121.3260	0.039	2	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CC[6a]HO)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CC[6a]HO)(CH3)(CNO)(H)	O(CCN)	121.6170	0.000	1	121.6170	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CH3)2(CNO)(H)	O(CCN)	121.6470	0.742	9	121.6470	0.550	9	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCH)(O)	C(CHHN)(CF3)(CNO)(H)	O(CCN)	C(CCCH)(NCH)(O)	C(CHHN)(CF3)(CNO)(H)	O(CCN)	120.6333	0.395	3	120.6333	0.156	3	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NHH)(O)	C(CCHH)(CCHO)(CNO)(H)	O(CCN)	C(CCCH)(NHH)(O)	C(CCHH)(CCHO)(CNO)(H)	O(CCN)	120.3615	0.262	2	120.3615	0.069	2	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NHH)(O)	C(CCHH)2(CNO)(H)	O(CCN)	C(CCCH)(NHH)(O)	C(CCHH)2(CNO)(H)	O(CCN)	120.6050	0.000	1	120.6050	0.000	1	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NHH)(O)	C(CN[5a]HH)(CH3)(CNO)(H)	O(CCN)	C(CCCH)(NHH)(O)	C(CN[5a]HH)(CH3)(CNO)(H)	O(CCN)	120.1735	0.359	2	120.1735	0.129	2	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NHN)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(CCCH)(NHN)(O)	C(CH3)2(CNO)(H)	O(CCN)	122.5270	0.727	5	122.5270	0.528	5	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NHO)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(CCCH)(NHO)(O)	C(CH3)2(CNO)(H)	O(CCN)	122.7147	0.085	3	122.7147	0.007	3	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NHS)(O)	C(CH3)2(CNO)(H)	O(CCN)	C(CCCH)(NHS)(O)	C(CH3)2(CNO)(H)	O(CCN)	125.4693	0.252	3	125.4693	0.064	3	121.3055	2.251	61	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCCH)(NCHH)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCCH)(NCHH)(CNO)(H)	O(CCN)	119.4660	0.000	1	119.4660	0.000	1	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCCH)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCCH)(NH3)(CNO)(H)	O(CCN)	120.4845	0.932	11	120.4845	0.868	11	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCHH)(NCHH)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCHH)(NCHH)(CNO)(H)	O(CCN)	120.9898	1.233	5	120.9898	1.521	5	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCHH)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCHH)(NH3)(CNO)(H)	O(CCN)	120.6178	0.719	28	120.6178	0.517	28	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CCHO)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CCHO)(NH3)(CNO)(H)	O(CCN)	119.4460	0.000	1	119.4460	0.000	1	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[5a]HH)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[5a]HH)(NH3)(CNO)(H)	O(CCN)	121.1890	1.555	4	121.1890	2.419	4	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]2H)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]2H)(NH3)(CNO)(H)	O(CCN)	120.8920	0.000	1	120.8920	0.000	1	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HH)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HH)(NH3)(CNO)(H)	O(CCN)	120.0449	0.678	14	120.0449	0.460	14	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CC[6a]HO)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CC[6a]HO)(NH3)(CNO)(H)	O(CCN)	119.3530	0.000	1	119.3530	0.000	1	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CH3)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CH3)(NH3)(CNO)(H)	O(CCN)	120.2739	1.125	27	120.2739	1.265	27	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(CHHO)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(CHHO)(NH3)(CNO)(H)	O(CCN)	119.7752	0.461	5	119.7752	0.213	5	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCuC)(O)	C(CC[6a]HH)(NCuCH)(CNO)(H)	O(CCN)	C(CCHN)(NCuC)(O)	C(CC[6a]HH)(NCuCH)(CNO)(H)	O(CCN)	117.8477	1.179	3	117.8477	1.389	3	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NCuC)(O)	C(CC[6a]HH)(NCuHH)(CNO)(H)	O(CCN)	C(CCHN)(NCuC)(O)	C(CC[6a]HH)(NCuHH)(CNO)(H)	O(CCN)	118.6475	0.117	2	118.6475	0.014	2	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CCHH)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CCHH)(NH3)(CNO)(H)	O(CCN)	120.4435	0.084	2	120.4435	0.007	2	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CC[6a]HH)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CC[6a]HH)(NH3)(CNO)(H)	O(CCN)	119.1070	0.552	2	119.1070	0.304	2	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CH3)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CH3)(NH3)(CNO)(H)	O(CCN)	119.3860	0.000	1	119.3860	0.000	1	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NHH)(O)	C(CHHO)(NH3)(CNO)(H)	O(CCN)	C(CCHN)(NHH)(O)	C(CHHO)(NH3)(CNO)(H)	O(CCN)	120.3000	0.000	1	120.3000	0.000	1	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NNiC)(O)	C(CC[6a]HH)(NNiCH)(CNO)(H)	O(CCN)	C(CCHN)(NNiC)(O)	C(CC[6a]HH)(NNiCH)(CNO)(H)	O(CCN)	118.9490	0.544	2	118.9490	0.296	2	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(NTcC)(O)	C(CC[6a]HH)(NTcHH)(CNO)(H)	O(CCN)	C(CCHN)(NTcC)(O)	C(CC[6a]HH)(NTcHH)(CNO)(H)	O(CCN)	123.7850	0.000	1	123.7850	0.000	1	120.2651	1.223	112	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C[3]-4:C-4:C-3:H-1:	C-3:	C(CC[3]CH)(NC[6a]2)(O)	C(C[3]C[3]2H)(CCCH)(CNO)(H)	O(CCN)	C(CC[3]CH)(NC[6a]2)(O)	C(C[3]C[3]2H)(CCCH)(CNO)(H)	O(CCN)	119.7990	0.000	1	119.7990	0.000	1	120.9530	0.608	4	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C[3]-4:C-4:C-3:H-1:	C-3:	C(CC[3]CH)(NC[6a]2)(O)	C(C[3]C[3]2H)(CH3)(CNO)(H)	O(CCN)	C(CC[3]CH)(NC[6a]2)(O)	C(C[3]C[3]2H)(CH3)(CNO)(H)	O(CCN)	121.5150	0.000	1	121.5150	0.000	1	120.9530	0.608	4	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C[3]-4:C-4:C-3:H-1:	C-3:	C(CC[3]CH)(NC[6a]H)(O)	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	O(CCN)	C(CC[3]CH)(NC[6a]H)(O)	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	O(CCN)	121.2490	0.000	2	121.2490	0.000	2	120.9530	0.608	4	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(NCH)(O)	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	O(CCN)	C(CC[5]CH)(NCH)(O)	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	O(CCN)	121.4005	0.121	2	121.4005	0.015	2	120.8982	2.559	6	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(NCO)(O)	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	O(CCN)	C(CC[5]CH)(NCO)(O)	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	O(CCN)	122.3725	0.136	2	122.3725	0.019	2	120.8982	2.559	6	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(NC[6a]H)(O)	C(C[5]C[5,6a]C[5a]C[5])(CH3)(CNO)(H)	O(CCN)	C(CC[5]CH)(NC[6a]H)(O)	C(C[5]C[5,6a]C[5a]C[5])(CH3)(CNO)(H)	O(CCN)	118.9215	0.306	2	118.9215	0.094	2	120.8982	2.559	6	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(NCH)(O)	C(C[6]C[6]2H)(CCHH)(CNO)(H)	O(CCN)	C(CC[6]CH)(NCH)(O)	C(C[6]C[6]2H)(CCHH)(CNO)(H)	O(CCN)	121.3348	0.707	5	121.3348	0.500	5	121.2360	0.459	6	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(NCO)(O)	C(C[6]C[6]O[6]H)(CCHH)(CNO)(H)	O(CCN)	C(CC[6]CH)(NCO)(O)	C(C[6]C[6]O[6]H)(CCHH)(CNO)(H)	O(CCN)	120.7420	0.000	1	120.7420	0.000	1	121.2360	0.459	6	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(NCH)(O)	C(NPdCC)(CH3)(CNO)(H)	O(CCN)	C(CCHN)(NCH)(O)	C(NPdCC)(CH3)(CNO)(H)	O(CCN)	122.1290	1.537	3	122.1290	2.363	3	120.2844	3.961	7	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(NNiC)(O)	C(NNiCH)(CCCH)(CNO)(H)	O(CCN)	C(CCHN)(NNiC)(O)	C(NNiCH)(CCCH)(CNO)(H)	O(CCN)	119.1515	0.145	2	119.1515	0.021	2	120.2844	3.961	7	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(NPdC)(O)	C(NPdCC)(CH3)(CNO)(H)	O(CCN)	C(CCHN)(NPdC)(O)	C(NPdCC)(CH3)(CNO)(H)	O(CCN)	117.9780	0.000	1	117.9780	0.000	1	120.2844	3.961	7	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(NPdC)(O)	C(NPdHH)(CH3)(CNO)(H)	O(CCN)	C(CCHN)(NPdC)(O)	C(NPdHH)(CH3)(CNO)(H)	O(CCN)	119.3230	0.000	1	119.3230	0.000	1	120.2844	3.961	7	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(NCC)(O)	C(PC[6a]2O)(CCHH)(CNO)(H)	O(CCN)	C(CCHP)(NCC)(O)	C(PC[6a]2O)(CCHH)(CNO)(H)	O(CCN)	118.0230	0.000	1	118.0230	0.000	1	118.8612	0.447	4	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(NCC)(O)	C(PC[6a]2O)(CC[6]HH)(CNO)(H)	O(CCN)	C(CCHP)(NCC)(O)	C(PC[6a]2O)(CC[6]HH)(CNO)(H)	O(CCN)	119.2550	0.570	2	119.2550	0.325	2	118.8612	0.447	4	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:N-3:O-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(NCC)(O)	C(PC[6a]2Pd)(CC[6]HH)(CNO)(H)	O(CCN)	C(CCHP)(NCC)(O)	C(PC[6a]2Pd)(CC[6]HH)(CNO)(H)	O(CCN)	118.9120	0.000	1	118.9120	0.000	1	118.8612	0.447	4	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:1:	3:	C-4:O-3:O-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(ONi2)(O)	C(CC[6a]HH)(NNiHH)(COO)(H)	O(CCO)	C(CCHN)(ONi2)(O)	C(CC[6a]HH)(NNiHH)(COO)(H)	O(CCO)	119.7897	0.927	3	119.7897	0.860	3	119.7897	0.860	3	120.6118	1.996	220	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:C-2:	C-3:	C(CC3)(NCO)(O)	C(CH3)2(CNO)(CH)	O(CCN)	C(CC3)(NCO)(O)	C(CH3)2(CNO)(CH)	O(CCN)	124.7550	0.000	1	124.7550	0.000	1	121.4235	22.198	2	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:C-2:	C-3:	C(CC3)(NHH)(O)	C(CH3)2(CNO)(CN)	O(CCN)	C(CC3)(NHH)(O)	C(CH3)2(CNO)(CN)	O(CCN)	118.0920	0.000	1	118.0920	0.000	1	121.4235	22.198	2	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NC)	O(CCN)	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NC)	O(CCN)	121.2550	1.899	2	121.2550	3.607	2	119.3642	2.166	11	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NN)	O(CCN)	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NN)	O(CCN)	118.6399	0.616	8	118.6399	0.379	8	119.3642	2.166	11	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NS)	O(CCN)	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NS)	O(CCN)	121.3770	0.000	1	121.3770	0.000	1	119.3642	2.166	11	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(NCH)(O)	C(CCHH)(CF3)(CNO)(OC)	O(CCN)	C(CCCO)(NCH)(O)	C(CCHH)(CF3)(CNO)(OC)	O(CCN)	120.9590	0.000	1	120.9590	0.000	1	117.8406	5.529	8	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(NCH)(O)	C(CCHO)(CH3)(CNO)(OH)	O(CCN)	C(CCCO)(NCH)(O)	C(CCHO)(CH3)(CNO)(OH)	O(CCN)	119.2400	0.000	1	119.2400	0.000	1	117.8406	5.529	8	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(NCH)(O)	C(CClHH)(CH3)(CNO)(OH)	O(CCN)	C(CCCO)(NCH)(O)	C(CClHH)(CH3)(CNO)(OH)	O(CCN)	119.3240	0.000	1	119.3240	0.000	1	117.8406	5.529	8	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(NCoC)(O)	C(CHHN)(CH3)(CNO)(OC)	O(CCN)	C(CCCO)(NCoC)(O)	C(CHHN)(CH3)(CNO)(OC)	O(CCN)	115.8053	1.106	4	115.8053	1.222	4	117.8406	5.529	8	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(NHH)(O)	C(CH3)2(CNO)(ON)	O(CCN)	C(CCCO)(NHH)(O)	C(CH3)2(CNO)(ON)	O(CCN)	119.9810	0.000	1	119.9810	0.000	1	117.8406	5.529	8	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:S-2:	C-3:	C(CCCS)(NCC)(O)	C(CCHH)(CH3)(CNO)(SC)	O(CCN)	C(CCCS)(NCC)(O)	C(CCHH)(CH3)(CNO)(SC)	O(CCN)	116.4520	0.000	1	116.4520	0.000	1	116.4520	0.000	1	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	C[5]-4:C-4:C-3:C-2:	C-3:	C(CC[5]CC)(NCC)(O)	C(C[5]C[5]2H)(CH3)(CNO)(CC)	O(CCN)	C(CC[5]CC)(NCC)(O)	C(C[5]C[5]2H)(CH3)(CNO)(CC)	O(CCN)	118.2690	0.000	1	118.2690	0.000	1	118.2690	0.000	1	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:2:	3:	C-4:N-3:O-1:	P-4:C-4:C-3:O-2:	C-3:	C(CCOP)(NCH)(O)	C(PCOO)(CH3)(CNO)(OH)	O(CCN)	C(CCOP)(NCH)(O)	C(PCOO)(CH3)(CNO)(OH)	O(CCN)	119.4780	0.000	1	119.4780	0.000	1	119.4780	0.000	1	118.8657	4.928	24	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(NCC)(O)	C(CH3)2(CCO)(CNO)	O(CCN)	C(CC3)(NCC)(O)	C(CH3)2(CCO)(CNO)	O(CCN)	117.7900	0.000	1	117.7900	0.000	1	119.7494	1.558	5	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(NCH)(O)	C(CCHH)(CH3)(CNO)(COO)	O(CCN)	C(CC3)(NCH)(O)	C(CCHH)(CH3)(CNO)(COO)	O(CCN)	120.9920	0.000	1	120.9920	0.000	1	119.7494	1.558	5	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(NCH)(O)	C(CH3)2(CNO)2	O(CCN)	C(CC3)(NCH)(O)	C(CH3)2(CNO)2	O(CCN)	119.6785	0.320	2	119.6785	0.103	2	119.7494	1.558	5	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(NHH)(O)	C(CH3)2(CCH)(CNO)	O(CCN)	C(CC3)(NHH)(O)	C(CH3)2(CCH)(CNO)	O(CCN)	120.6080	0.000	1	120.6080	0.000	1	119.7494	1.558	5	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NCC)(O)	C(CCCH)(CH3)(CNO)(NCH)	O(CCN)	C(CCCN)(NCC)(O)	C(CCCH)(CH3)(CNO)(NCH)	O(CCN)	118.0200	0.000	1	118.0200	0.000	1	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NCC)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	C(CCCN)(NCC)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	118.6735	1.129	2	118.6735	1.275	2	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NCH)(O)	C(CCCH)(CH3)(CNO)(NCH)	O(CCN)	C(CCCN)(NCH)(O)	C(CCCH)(CH3)(CNO)(NCH)	O(CCN)	120.9501	1.082	9	120.9501	1.171	9	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NCH)(O)	C(CCHH)2(CNO)(NCH)	O(CCN)	C(CCCN)(NCH)(O)	C(CCHH)2(CNO)(NCH)	O(CCN)	121.1795	1.006	4	121.1795	1.011	4	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CH3)(CNO)(NCH)	O(CCN)	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CH3)(CNO)(NCH)	O(CCN)	118.9970	0.000	1	118.9970	0.000	1	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	120.4769	0.992	239	120.4769	0.985	239	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NHS)	O(CCN)	C(CCCN)(NCH)(O)	C(CH3)2(CNO)(NHS)	O(CCN)	120.2137	1.055	11	120.2137	1.113	11	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NHH)(O)	C(CCCH)(CCHH)(CNO)(NCH)	O(CCN)	C(CCCN)(NHH)(O)	C(CCCH)(CCHH)(CNO)(NCH)	O(CCN)	120.3000	0.000	1	120.3000	0.000	1	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NHH)(O)	C(CCCH)(CH3)(CNO)(NHH)	O(CCN)	C(CCCN)(NHH)(O)	C(CCCH)(CH3)(CNO)(NHH)	O(CCN)	121.7140	0.000	1	121.7140	0.000	1	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NHH)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	C(CCCN)(NHH)(O)	C(CH3)2(CNO)(NCH)	O(CCN)	121.7422	1.960	4	121.7422	3.842	4	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(NHN)(O)	C(CC[6a]HH)(CH3)(CNO)(NCH)	O(CCN)	C(CCCN)(NHN)(O)	C(CC[6a]HH)(CH3)(CNO)(NCH)	O(CCN)	120.9770	0.460	2	120.9770	0.211	2	120.4905	1.090	275	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:3:3:	3:	C-4:N-3:O-1:	C[5]-4:C-4:C-3:N-3:	C-3:	C(CC[5]CN)(NCH)(O)	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	O(CCN)	C(CC[5]CN)(NCH)(O)	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	O(CCN)	119.3440	0.000	1	119.3440	0.000	1	119.3440	0.000	1	120.4733	1.104	281	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:C-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(O)	C(CC[6a]CH)(CH3)2(CCO)	O(CCC)	C(CC3)(CCH)(O)	C(CC[6a]CH)(CH3)2(CCO)	O(CCC)	118.8450	0.000	1	118.8450	0.000	1	120.7390	2.878	9	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:C-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(O)	C(CH3)3(CCO)	O(CCC)	C(CC3)(CCH)(O)	C(CH3)3(CCO)	O(CCC)	120.4528	1.576	6	120.4528	2.483	6	120.7390	2.878	9	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:C-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCN)(O)	C(CH3)3(CCO)	O(CCC)	C(CC3)(CCN)(O)	C(CH3)3(CCO)	O(CCC)	122.4790	0.000	1	122.4790	0.000	1	120.7390	2.878	9	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:C-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CNN)(O)	C(CH3)3(CCO)	O(CCC)	C(CC3)(CNN)(O)	C(CH3)3(CCO)	O(CCC)	122.6100	0.000	1	122.6100	0.000	1	120.7390	2.878	9	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCC)(O)	C(CCHH)2(CH3)(CNO)	O(CCN)	C(CC3)(NCC)(O)	C(CCHH)2(CH3)(CNO)	O(CCN)	117.3930	0.000	1	117.3930	0.000	1	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCC)(O)	C(CH3)3(CNO)	O(CCN)	C(CC3)(NCC)(O)	C(CH3)3(CNO)	O(CCN)	119.9255	0.305	2	119.9255	0.093	2	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCH)(O)	C(CCHH)(CH3)2(CNO)	O(CCN)	C(CC3)(NCH)(O)	C(CCHH)(CH3)2(CNO)	O(CCN)	120.4149	0.555	9	120.4149	0.308	9	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCH)(O)	C(CCHN)(CH3)2(CNO)	O(CCN)	C(CC3)(NCH)(O)	C(CCHN)(CH3)2(CNO)	O(CCN)	121.7417	1.352	3	121.7417	1.827	3	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCH)(O)	C(CC[6a]HN)(CCHH)(CH3)(CNO)	O(CCN)	C(CC3)(NCH)(O)	C(CC[6a]HN)(CCHH)(CH3)(CNO)	O(CCN)	120.3420	0.232	2	120.3420	0.054	2	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCH)(O)	C(CC[6a]HN)(CH3)2(CNO)	O(CCN)	C(CC3)(NCH)(O)	C(CC[6a]HN)(CH3)2(CNO)	O(CCN)	120.5777	1.232	3	120.5777	1.518	3	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCH)(O)	C(CClHH)(CH3)2(CNO)	O(CCN)	C(CC3)(NCH)(O)	C(CClHH)(CH3)2(CNO)	O(CCN)	121.1300	0.000	1	121.1300	0.000	1	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCH)(O)	C(CF3)2(CH3)(CNO)	O(CCN)	C(CC3)(NCH)(O)	C(CF3)2(CH3)(CNO)	O(CCN)	120.3130	0.000	1	120.3130	0.000	1	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCH)(O)	C(CH3)3(CNO)	O(CCN)	C(CC3)(NCH)(O)	C(CH3)3(CNO)	O(CCN)	121.7769	1.239	44	121.7769	1.534	44	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NCO)(O)	C(CH3)3(CNO)	O(CCN)	C(CC3)(NCO)(O)	C(CH3)3(CNO)	O(CCN)	122.2520	0.000	1	122.2520	0.000	1	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NHH)(O)	C(CN[5a]HH)(CH3)2(CNO)	O(CCN)	C(CC3)(NHH)(O)	C(CN[5a]HH)(CH3)2(CNO)	O(CCN)	119.6480	0.000	1	119.6480	0.000	1	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NHN)(O)	C(CH3)3(CNO)	O(CCN)	C(CC3)(NHN)(O)	C(CH3)3(CNO)	O(CCN)	122.6725	0.206	2	122.6725	0.042	2	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NHO)(O)	C(CH3)3(CNO)	O(CCN)	C(CC3)(NHO)(O)	C(CH3)3(CNO)	O(CCN)	122.6040	0.000	1	122.6040	0.000	1	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NHO)(O)	C(CHHO)(CH3)2(CNO)	O(CCN)	C(CC3)(NHO)(O)	C(CHHO)(CH3)2(CNO)	O(CCN)	120.7680	0.000	1	120.7680	0.000	1	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NHS)(O)	C(CH3)3(CNO)	O(CCN)	C(CC3)(NHS)(O)	C(CH3)3(CNO)	O(CCN)	124.4152	0.545	6	124.4152	0.297	6	121.6071	2.314	78	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	S-4:C-4:C-4:C-3:	C-3:	C(CCCS)(NCH)(O)	C(SNOO)(CH3)2(CNO)	O(CCN)	C(CCCS)(NCH)(O)	C(SNOO)(CH3)2(CNO)	O(CCN)	120.7030	0.000	1	120.7030	0.000	1	120.7030	0.000	1	121.5081	2.390	88	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	6:3:1:1:	3:	C-4:N-3:O-1:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	C-3:	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CNO)(H)2	O(CCN)	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CNO)(H)2	O(CCN)	120.9612	0.751	5	120.9612	0.563	5	120.9612	0.563	5	121.3602	1.406	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:3:1:	6:3:1:1:	3:	C-4:N[5]-3:O-1:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	C-3:	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CN[5]O)(H)2	O(CN[5]C)	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CN[5]O)(H)2	O(CN[5]C)	123.3550	0.000	1	123.3550	0.000	1	123.3550	0.000	1	121.3602	1.406	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	2:3:1:1:	3:	C-4:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CC3)(O)	C(OC[6a])(CCO)(H)2	O(CCC)	C(CHHO)(CC3)(O)	C(OC[6a])(CCO)(H)2	O(CCC)	121.3580	0.507	4	121.3580	0.257	4	121.2910	0.215	5	122.3152	1.538	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	2:3:1:1:	3:	C-4:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CH3)(O)	C(OC[5x3,5x5,20x6])(CCO)(H)2	O(CCC)	C(CHHO)(CH3)(O)	C(OC[5x3,5x5,20x6])(CCO)(H)2	O(CCC)	121.0230	0.000	1	121.0230	0.000	1	121.2910	0.215	5	122.3152	1.538	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	2:3:1:1:	3:	C-4:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CCHH)(CHHS)(O)	C(SC[5a])(CCO)(H)2	O(CCC)	C(CCHH)(CHHS)(O)	C(SC[5a])(CCO)(H)2	O(CCC)	124.1170	0.000	1	124.1170	0.000	1	122.9553	1.296	8	122.3152	1.538	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	2:3:1:1:	3:	C-4:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(CC3)(O)	C(SC[5a])(CCO)(H)2	O(CCC)	C(CHHS)(CC3)(O)	C(SC[5a])(CCO)(H)2	O(CCC)	120.5390	0.000	1	120.5390	0.000	1	122.9553	1.296	8	122.3152	1.538	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	2:3:1:1:	3:	C-4:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)2(O)	C(SC[5a])(CCO)(H)2	O(CCC)	C(CHHS)2(O)	C(SC[5a])(CCO)(H)2	O(CCC)	123.7140	0.000	1	123.7140	0.000	1	122.9553	1.296	8	122.3152	1.538	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	2:3:1:1:	3:	C-4:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)2(O)	C(SC[6])(CCO)(H)2	O(CCC)	C(CHHS)2(O)	C(SC[6])(CCO)(H)2	O(CCC)	122.9980	0.631	4	122.9980	0.398	4	122.9553	1.296	8	122.3152	1.538	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	2:3:1:1:	3:	C-4:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)2(O)	C(SC[6a])(CCO)(H)2	O(CCC)	C(CHHS)2(O)	C(SC[6a])(CCO)(H)2	O(CCC)	123.2800	0.000	1	123.2800	0.000	1	122.9553	1.296	8	122.3152	1.538	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	2:3:3:1:	3:	C-4:C-4:O-1:	O-2:C-3:C-3:H-1:	C-3:	C(CCHO)(CH3)(O)	C(OC[5])(CCO)2(H)	O(CCC)	C(CCHO)(CH3)(O)	C(OC[5])(CCO)2(H)	O(CCC)	118.6340	1.700	2	118.6340	2.890	2	118.6340	2.890	2	118.6340	2.890	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	2:4:3:1:	3:	C-4:C-4:O-1:	S-2:C-4:C-3:H-1:	C-3:	C(CCHS)2(O)	C(SC[6a])(CH3)(CCO)(H)	O(CCC)	C(CCHS)2(O)	C(SC[6a])(CH3)(CCO)(H)	O(CCC)	121.4580	0.133	3	121.4580	0.018	3	121.4580	0.018	3	121.4580	0.018	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	2:4:4:3:	3:	C-4:C-4:O-1:	S-2:C-4:C-4:C-3:	C-3:	C(CCCS)(CCHH)(O)	C(SC[6a])(CH3)2(CCO)	O(CCC)	C(CCCS)(CCHH)(O)	C(SC[6a])(CH3)2(CCO)	O(CCC)	119.1150	0.000	1	119.1150	0.000	1	119.1150	0.000	1	119.1150	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(CBrHH)(CHHO)(O)	C(CCO)(Br)(H)2	O(CCC)	C(CBrHH)(CHHO)(O)	C(CCO)(Br)(H)2	O(CCC)	124.6810	0.000	1	124.6810	0.000	1	124.6810	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCHH)(CCl3)(O)	C(CCO)(Cl)3	O(CCC)	C(CCHH)(CCl3)(O)	C(CCO)(Cl)3	O(CCC)	118.0160	0.713	2	118.0160	0.508	2	118.0160	0.508	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CC[5]HH)(CClHH)(O)	C(CCO)(Cl)(H)2	O(CCC)	C(CC[5]HH)(CClHH)(O)	C(CCO)(Cl)(H)2	O(CCC)	122.9230	0.000	1	122.9230	0.000	1	123.7495	1.366	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(CHHO)(O)	C(CCO)(Cl)(H)2	O(CCC)	C(CClHH)(CHHO)(O)	C(CCO)(Cl)(H)2	O(CCC)	124.5760	0.000	1	124.5760	0.000	1	123.7495	1.366	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:D-1:D-1:D-1:	C-3:	C(CD3)2(O)	C(CCO)(D)3	O(CCC)	C(CD3)2(O)	C(CCO)(D)3	O(CCC)	121.4145	1.354	2	121.4145	1.834	2	121.4145	1.834	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CCHH)(CF3)(O)	C(CCO)(F)3	O(CCC)	C(CCHH)(CF3)(O)	C(CCO)(F)3	O(CCC)	118.6460	0.000	1	118.6460	0.000	1	118.0075	0.815	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(CC[6]CH)(CF3)(O)	C(CCO)(F)3	O(CCC)	C(CC[6]CH)(CF3)(O)	C(CCO)(F)3	O(CCC)	117.3690	0.000	1	117.3690	0.000	1	118.0075	0.815	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CBrCC)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CBrCC)(CH3)(O)	C(CCO)(H)3	O(CCC)	123.4240	0.000	1	123.4240	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CBrCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CBrCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	124.0990	0.000	1	124.0990	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC3)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC3)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.0851	0.787	16	121.0851	0.620	16	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.6421	0.784	73	121.6421	0.615	73	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCCN)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCCN)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.3434	1.468	8	121.3434	2.155	8	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCCO)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCCO)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.7640	0.436	6	122.7640	0.190	6	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCFF)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCFF)(CH3)(O)	C(CCO)(H)3	O(CCC)	124.5620	0.000	1	124.5620	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCFH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCFH)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.4350	0.000	1	122.4350	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.4658	1.478	213	121.4658	2.185	213	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCHO)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCHO)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.7428	0.886	11	122.7428	0.785	11	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCHS)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCHS)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.7845	0.848	2	121.7845	0.719	2	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[3]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[3]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.9680	0.000	1	121.9680	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[4,5]C[6a]H)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[4,5]C[6a]H)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.6240	0.000	1	121.6240	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[4]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[4]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	124.0440	0.000	1	124.0440	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5,5]CH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5,5]CH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.3655	0.622	2	121.3655	0.386	2	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5,5]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5,5]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.5170	0.000	1	122.5170	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5,6]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5,6]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.2890	1.022	2	121.2890	1.045	2	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]CC)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5]CC)(CH3)(O)	C(CCO)(H)3	O(CCC)	119.8210	0.000	1	119.8210	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]CH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5]CH)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.0188	1.232	6	122.0188	1.518	6	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]CO)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5]CO)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.1685	0.172	2	122.1685	0.030	2	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.9277	1.026	26	121.9277	1.052	26	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]HO)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5]HO)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.1160	1.011	3	122.1160	1.023	3	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5a]2C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5a]2C)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.0294	0.222	5	121.0294	0.049	5	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5a]CC)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5a]CC)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.8733	0.207	3	121.8733	0.043	3	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5a]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[5a]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.8005	1.920	2	122.8005	3.686	2	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6,6]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6,6]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.8070	0.000	1	121.8070	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6]2H)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6]2H)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.5010	0.000	1	122.5010	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6]CH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6]CH)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.4004	0.615	5	122.4004	0.379	5	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6]CO)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6]CO)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.3850	0.000	1	122.3850	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.9910	0.940	54	121.9910	0.884	54	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]CC)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]CC)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.9920	0.000	1	122.9920	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]CH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]CH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.6780	0.512	3	121.6780	0.262	3	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]CN)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]CN)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.0430	0.000	1	121.0430	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]CO)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]CO)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.7240	0.000	1	121.7240	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.5005	0.619	4	121.5005	0.383	4	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]HN)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]HN)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.6677	0.356	3	122.6677	0.127	3	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]HO)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]HO)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.7410	0.000	1	122.7410	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]HP)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CC[6a]HP)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.6790	0.000	1	122.6790	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCl2C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCl2C)(CH3)(O)	C(CCO)(H)3	O(CCC)	124.5380	0.000	1	124.5380	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCoCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCoCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	119.1935	0.965	2	119.1935	0.932	2	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCoHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CCoHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.4850	0.000	1	121.4850	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CFeCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CFeCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.4270	0.000	1	121.4270	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)2(O)	C(CCO)(H)3	O(CCC)	C(CH3)2(O)	C(CCO)(H)3	O(CCC)	121.2541	2.958	2589	121.2541	8.751	2589	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CHHO)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CHHO)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.6090	0.131	3	122.6090	0.017	3	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CHHP)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CHHP)(CH3)(O)	C(CCO)(H)3	O(CCC)	123.3812	0.387	5	123.3812	0.150	5	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CHHS)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CHHS)(CH3)(O)	C(CCO)(H)3	O(CCC)	123.7580	1.612	5	123.7580	2.597	5	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CHNP)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CHNP)(CH3)(O)	C(CCO)(H)3	O(CCC)	123.2080	0.000	1	123.2080	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CIrCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CIrCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	119.1108	1.191	13	119.1108	1.418	13	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CIrHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CIrHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	117.9220	0.708	3	117.9220	0.501	3	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CN[5]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CN[5]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	123.2585	0.115	2	123.2585	0.013	2	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CN[5]PdH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CN[5]PdH)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.2591	0.473	7	122.2591	0.223	7	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CN[5a]2C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CN[5a]2C)(CH3)(O)	C(CCO)(H)3	O(CCC)	122.6445	0.512	4	122.6445	0.262	4	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CN[5a]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CN[5a]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	123.5882	0.932	6	123.5882	0.868	6	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CN[6]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CN[6]HH)(CH3)(O)	C(CCO)(H)3	O(CCC)	123.8455	1.565	2	123.8455	2.449	2	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CPdCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CPdCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	120.5120	0.000	1	120.5120	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CPdHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CPdHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	118.8038	1.393	5	118.8038	1.942	5	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CPdHP)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CPdHP)(CH3)(O)	C(CCO)(H)3	O(CCC)	118.1820	0.000	1	118.1820	0.000	1	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CPtCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CPtCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	119.8409	1.283	8	119.8409	1.647	8	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CPtHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CPtHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	120.8560	2.307	18	120.8560	5.322	18	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CRhHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CRhHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	118.5545	0.136	2	118.5545	0.019	2	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CRu2C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CRu2C)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.5328	0.595	5	121.5328	0.354	5	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CRuCC)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CRuCC)(CH3)(O)	C(CCO)(H)3	O(CCC)	121.3220	0.626	3	121.3220	0.392	3	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CRuCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CRuCH)(CH3)(O)	C(CCO)(H)3	O(CCC)	119.6683	0.453	3	119.6683	0.205	3	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CSeHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CSeHH)(CH3)(O)	C(CCO)(H)3	O(CCC)	123.8983	0.365	3	123.8983	0.133	3	121.3152	7.579	3160	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3,5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	C(CC[3,5,6]O)(H)3	O(CC[3,5,6]C)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	C(CC[3,5,6]O)(H)3	O(CC[3,5,6]C)	121.9435	0.030	2	121.9435	0.001	2	121.9435	0.001	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3,5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C(CC[3,5]O)(H)3	O(CC[3,5]C)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C(CC[3,5]O)(H)3	O(CC[3,5]C)	121.3789	0.317	10	121.3789	0.100	10	121.3789	0.100	10	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C(CC[3,6]O)(H)3	O(CC[3,6]C)	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C(CC[3,6]O)(H)3	O(CC[3,6]C)	122.1620	0.510	3	122.1620	0.260	3	122.1620	0.260	3	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]C[3,5]2H)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	C(C[3]C[3,5]2H)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	122.3230	0.000	1	122.3230	0.000	1	122.1030	0.780	14	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]C[3,5]C[3]C)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	C(C[3]C[3,5]C[3]C)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	121.7475	0.306	2	121.7475	0.094	2	122.1030	0.780	14	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]C[3,6]C[3]C)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	C(C[3]C[3,6]C[3]C)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	122.5420	0.776	2	122.5420	0.603	2	122.1030	0.780	14	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]C[3]2C)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	C(C[3]C[3]2C)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	122.7603	1.178	3	122.7603	1.388	3	122.1030	0.780	14	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]C[3]2H)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	C(C[3]C[3]2H)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	121.4550	0.000	1	121.4550	0.000	1	122.1030	0.780	14	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]C[3]2S)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	C(C[3]C[3]2S)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	120.7180	0.000	1	120.7180	0.000	1	122.1030	0.780	14	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]C[3]O[3]H)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	C(C[3]C[3]O[3]H)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	122.7720	0.219	2	122.7720	0.048	2	122.1030	0.780	14	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]C[6a]C[3]2)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	C(C[3]C[6a]C[3]2)(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	121.1870	0.000	1	121.1870	0.000	1	122.1030	0.780	14	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]C[6a]C[3]N[3])(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	C(C[3]C[6a]C[3]N[3])(CH3)(O)	C(CC[3]O)(H)3	O(CC[3]C)	121.3550	0.000	1	121.3550	0.000	1	122.1030	0.780	14	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3x6]-4:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(C[3x6]C[4x6]O[6,6]C[6])(CBrHH)(O)	C(CC[3x6]O)(Br)(H)2	O(CC[3x6]C)	C(C[3x6]C[4x6]O[6,6]C[6])(CBrHH)(O)	C(CC[3x6]O)(Br)(H)2	O(CC[3x6]C)	121.7435	2.978	2	121.7435	8.866	2	121.7435	8.866	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3x6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	C(CC[3x6]O)(H)3	O(CC[3x6]C)	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	C(CC[3x6]O)(H)3	O(CC[3x6]C)	121.5313	0.536	3	121.5313	0.288	3	120.5212	1.424	6	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[3x6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3x6]C[6,6]3)(CH3)(O)	C(CC[3x6]O)(H)3	O(CC[3x6]C)	C(C[3x6]C[6,6]3)(CH3)(O)	C(CC[3x6]O)(H)3	O(CC[3x6]C)	119.5110	0.459	3	119.5110	0.211	3	120.5212	1.424	6	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[4,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[4,6]C[4,5,6]C[4]C[6])(CH3)(O)	C(CC[4,6]O)(H)3	O(CC[4,6]C)	C(C[4,6]C[4,5,6]C[4]C[6])(CH3)(O)	C(CC[4,6]O)(H)3	O(CC[4,6]C)	121.4370	0.000	1	121.4370	0.000	1	121.4370	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[4]-4:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(C[4]C[4]2H)(CClHH)(O)	C(CC[4]O)(Cl)(H)2	O(CC[4]C)	C(C[4]C[4]2H)(CClHH)(O)	C(CC[4]O)(Cl)(H)2	O(CC[4]C)	122.7440	0.000	1	122.7440	0.000	1	122.7440	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[4]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[4]C[4,6]C[4]O)(CH3)(O)	C(CC[4]O)(H)3	O(CC[4]C)	C(C[4]C[4,6]C[4]O)(CH3)(O)	C(CC[4]O)(H)3	O(CC[4]C)	123.3330	0.000	1	123.3330	0.000	1	121.8230	1.195	4	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[4]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[4]C[4]2H)(CH3)(O)	C(CC[4]O)(H)3	O(CC[4]C)	C(C[4]C[4]2H)(CH3)(O)	C(CC[4]O)(H)3	O(CC[4]C)	121.3197	0.522	3	121.3197	0.272	3	121.8230	1.195	4	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,5,6]C[5,5,6]2C[5,6])(CH3)(O)	C(CC[5,5,6]O)(H)3	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5,6]2C[5,6])(CH3)(O)	C(CC[5,5,6]O)(H)3	O(CC[5,5,6]C)	119.9017	0.213	4	119.9017	0.046	4	121.3060	1.614	12	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(O)	C(CC[5,5,6]O)(H)3	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(O)	C(CC[5,5,6]O)(H)3	O(CC[5,5,6]C)	123.4000	0.000	1	123.4000	0.000	1	121.3060	1.614	12	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	C(CC[5,5,6]O)(H)3	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(O)	C(CC[5,5,6]O)(H)3	O(CC[5,5,6]C)	121.8786	0.741	5	121.8786	0.549	5	121.3060	1.614	12	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(O)	C(CC[5,5,6]O)(H)3	O(CC[5,5,6]C)	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(O)	C(CC[5,5,6]O)(H)3	O(CC[5,5,6]C)	120.8310	0.000	1	120.8310	0.000	1	121.3060	1.614	12	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	C(CC[5,5,6]O)(H)3	O(CC[5,5,6]C)	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	C(CC[5,5,6]O)(H)3	O(CC[5,5,6]C)	122.4410	0.000	1	122.4410	0.000	1	121.3060	1.614	12	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,5]C[5,5,6]2C[6a])(CH3)(O)	C(CC[5,5]O)(H)3	O(CC[5,5]C)	C(C[5,5]C[5,5,6]2C[6a])(CH3)(O)	C(CC[5,5]O)(H)3	O(CC[5,5]C)	121.1700	0.000	1	121.1700	0.000	1	121.8435	0.239	4	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C(CC[5,5]O)(H)3	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5]O[5])(CH3)(O)	C(CC[5,5]O)(H)3	O(CC[5,5]C)	122.0680	0.238	3	122.0680	0.057	3	121.8435	0.239	4	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,6,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,6,6]C[5,6,6]C[6,6]O[5,6])(CH3)(O)	C(CC[5,6,6]O)(H)3	O(CC[5,6,6]C)	C(C[5,6,6]C[5,6,6]C[6,6]O[5,6])(CH3)(O)	C(CC[5,6,6]O)(H)3	O(CC[5,6,6]C)	125.3460	0.000	1	125.3460	0.000	1	125.3460	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,6]C[5,5,6]2H)(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	C(C[5,6]C[5,5,6]2H)(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	121.9400	0.566	2	121.9400	0.320	2	121.0734	1.876	20	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	121.3953	0.388	7	121.3953	0.151	7	121.0734	1.876	20	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	119.7403	1.766	6	119.7403	3.120	6	121.0734	1.876	20	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	C(C[5,6]C[5,6]C[6]O[5])(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	121.2903	0.244	3	121.2903	0.059	3	121.0734	1.876	20	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	C(C[5,6]C[6,6]O[5,6]C[5])(CH3)(O)	C(CC[5,6]O)(H)3	O(CC[5,6]C)	122.7540	0.140	2	122.7540	0.020	2	121.0734	1.876	20	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CBrHH)(O)	C(CC[5]O)(Br)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CBrHH)(O)	C(CC[5]O)(Br)(H)2	O(CC[5]C)	123.5770	0.000	1	123.5770	0.000	1	123.5770	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]O)(CClHH)(O)	C(CC[5]O)(Cl)(H)2	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CClHH)(O)	C(CC[5]O)(Cl)(H)2	O(CC[5]C)	121.0833	0.803	3	121.0833	0.645	3	121.5618	0.802	5	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CClHH)(O)	C(CC[5]O)(Cl)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CClHH)(O)	C(CC[5]O)(Cl)(H)2	O(CC[5]C)	122.2795	0.449	2	122.2795	0.202	2	121.5618	0.802	5	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(C[5]C[5]2Ru)(CF3)(O)	C(CC[5]O)(F)3	O(CC[5]C)	C(C[5]C[5]2Ru)(CF3)(O)	C(CC[5]O)(F)3	O(CC[5]C)	116.8140	0.000	1	116.8140	0.000	1	116.8140	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,5]2H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,5]2H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.6675	0.224	2	121.6675	0.050	2	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,5]C[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.6095	1.279	2	121.6095	1.636	2	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.4143	0.733	4	121.4143	0.537	4	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,5]O[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,5]O[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	122.2253	0.997	3	122.2253	0.994	3	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6]2H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6]2H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.5240	0.000	1	121.5240	0.000	1	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6]C[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	120.5432	0.639	5	120.5432	0.409	5	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	120.6159	1.045	32	120.6159	1.092	32	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]Mo)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6]C[5]Mo)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.6390	0.000	1	121.6390	0.000	1	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]O)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.0485	0.655	15	121.0485	0.429	15	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6]C[6a]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6]C[6a]C[5])(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	120.5440	0.250	2	120.5440	0.063	2	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6a]2H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6a]2H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.7150	0.000	1	121.7150	0.000	1	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6a]C[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	122.4673	0.807	4	122.4673	0.651	4	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6a]C[5]H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5,6a]C[5]H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.7180	0.000	1	121.7180	0.000	1	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]2C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]2C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.6803	0.462	10	121.6803	0.214	10	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]2Co)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]2Co)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	119.7275	0.310	2	119.7275	0.096	2	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]2Fe)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.1457	1.317	22	121.1457	1.735	22	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]2H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]2H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.1761	1.046	25	121.1761	1.095	25	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]2N)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]2N)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.6155	1.040	2	121.6155	1.082	2	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]2O)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]2O)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	122.8709	0.781	7	122.8709	0.611	7	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]2Ru)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]2Ru)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.1847	1.344	6	121.1847	1.807	6	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]N[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]N[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.7500	0.000	1	121.7500	0.000	1	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]N[5]H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]N[5]H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	122.2812	0.360	5	122.2812	0.129	5	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]N[5]O)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]N[5]O)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	123.3210	0.000	1	123.3210	0.000	1	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]O[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]O[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	122.5519	0.801	18	122.5519	0.642	18	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]O[5]H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]O[5]H)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	123.1210	0.000	1	123.1210	0.000	1	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]P[5]Fe)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]P[5]Fe)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	119.8930	0.000	1	119.8930	0.000	1	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]P[5]Ru)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]C[5]P[5]Ru)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	125.0880	0.000	1	125.0880	0.000	1	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]N[5,5]O[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]N[5,5]O[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	122.6040	0.396	4	122.6040	0.157	4	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]N[5,6]C[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]N[5,6]C[5]C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	121.8160	0.000	1	121.8160	0.000	1	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]S[5]2C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	C(C[5]S[5]2C)(CH3)(O)	C(CC[5]O)(H)3	O(CC[5]C)	123.6204	0.731	5	123.6204	0.535	5	121.4959	1.516	185	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[5]-4:C-4:O-1:	C-3:H-1:H-1:I-1:	C-3:	C(C[5]C[5]2Fe)(CHHI)(O)	C(CC[5]O)(H)2(I)	O(CC[5]C)	C(C[5]C[5]2Fe)(CHHI)(O)	C(CC[5]O)(H)2(I)	O(CC[5]C)	120.0260	0.724	2	120.0260	0.524	2	120.0260	0.524	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]C[6])(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]C[6])(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	119.5460	0.000	1	119.5460	0.000	1	120.6290	0.934	36	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	121.8336	0.537	8	121.8336	0.288	8	120.6290	0.934	36	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	120.6883	0.127	3	120.6883	0.016	3	120.6290	0.934	36	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	122.2530	0.000	1	122.2530	0.000	1	120.6290	0.934	36	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[5,6,6]2H)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	C(C[6,6]C[5,6,6]2H)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	119.9223	0.387	6	119.9223	0.150	6	120.6290	0.934	36	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[5,6]C[6,6]O[6])(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	C(C[6,6]C[5,6]C[6,6]O[6])(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	120.2475	0.134	2	120.2475	0.018	2	120.6290	0.934	36	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[6,6]2C[6])(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	C(C[6,6]C[6,6]2C[6])(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	119.0010	0.000	1	119.0010	0.000	1	120.6290	0.934	36	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[6,6]2H)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	C(C[6,6]C[6,6]2H)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	121.0832	0.576	5	121.0832	0.331	5	120.6290	0.934	36	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C(CC[6,6]O)(H)3	O(CC[6,6]C)	119.9628	0.519	9	119.9628	0.269	9	120.6290	0.934	36	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:	C(C[6]C[6,6a]2C[6])(CBrHH)(O)	C(CC[6]O)(Br)(H)2	O(CC[6]C)	C(C[6]C[6,6a]2C[6])(CBrHH)(O)	C(CC[6]O)(Br)(H)2	O(CC[6]C)	121.4270	0.000	1	121.4270	0.000	1	121.4270	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(C[6]C[6]O[6]H)(CClHH)(O)	C(CC[6]O)(Cl)(H)2	O(CC[6]C)	C(C[6]C[6]O[6]H)(CClHH)(O)	C(CC[6]O)(Cl)(H)2	O(CC[6]C)	123.5570	0.000	1	123.5570	0.000	1	123.5570	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:F-1:F-1:F-1:	C-3:	C(C[6]C[6]2H)(CF3)(O)	C(CC[6]O)(F)3	O(CC[6]C)	C(C[6]C[6]2H)(CF3)(O)	C(CC[6]O)(F)3	O(CC[6]C)	117.5090	0.000	1	117.5090	0.000	1	117.5090	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[5,5,6]C[6]C)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[5,5,6]C[6]C)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	121.1170	0.000	1	121.1170	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[5,6]C[6,6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	119.4000	0.000	1	119.4000	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	120.9354	1.353	5	120.9354	1.831	5	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[5a,6]N[6]C)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[5a,6]N[6]C)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	122.3010	0.000	1	122.3010	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6]C[6]C)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6,6]C[6]C)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	121.8550	0.338	2	121.8550	0.114	2	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	121.2945	0.750	11	121.2945	0.562	11	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6]C[6]O)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6,6]C[6]O)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	120.9320	0.000	1	120.9320	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6]N[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6,6]N[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	122.7830	0.028	2	122.7830	0.001	2	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6,6a]C[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	121.0960	0.000	1	121.0960	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6a]C[6]O)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6,6a]C[6]O)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	122.5340	0.000	1	122.5340	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	120.5576	0.968	28	120.5576	0.937	28	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]2F)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6]2F)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	123.8390	0.000	1	123.8390	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	121.2460	0.779	32	121.2460	0.606	32	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]2O)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6]2O)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	121.7472	0.737	6	121.7472	0.544	6	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]2S)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6]2S)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	122.8100	0.000	1	122.8100	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]N[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6]N[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	123.0920	1.375	2	123.0920	1.890	2	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]O[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6]O[6]H)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	122.6840	0.000	1	122.6840	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6a]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]C[6a]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	120.0130	0.000	1	120.0130	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]N[6a]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]N[6a]C[6]2)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	120.5410	0.000	1	120.5410	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]S[6]2C)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	C(C[6]S[6]2C)(CH3)(O)	C(CC[6]O)(H)3	O(CC[6]C)	120.2380	0.000	1	120.2380	0.000	1	121.1785	1.106	100	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	N-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6]CdH)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NC[6]CdH)(CH3)(O)	C(CNO)(H)3	O(CCN)	123.2630	0.000	1	123.2630	0.000	1	123.6290	0.268	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	N-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(NReCH)(CH3)(O)	C(CNO)(H)3	O(CCN)	C(NReCH)(CH3)(O)	C(CNO)(H)3	O(CCN)	123.9950	0.000	1	123.9950	0.000	1	123.6290	0.268	2	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	S-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(SCu3)(CH3)(O)	C(COS)(H)3	O(CCS)	C(SCu3)(CH3)(O)	C(COS)(H)3	O(CCS)	122.1430	0.000	1	122.1430	0.000	1	122.1430	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:1:1:1:	3:	Si[3x6]-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(Si[3x6]Si[6,6]3)(CH3)(O)	C(CSi[3x6]O)(H)3	O(CSi[3x6]C)	C(Si[3x6]Si[6,6]3)(CH3)(O)	C(CSi[3x6]O)(H)3	O(CSi[3x6]C)	116.6560	0.000	1	116.6560	0.000	1	116.6560	0.000	1	121.3159	6.881	3586	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CBrHH)(CHHO)(O)	C(CCO)(OS)(H)2	O(CCC)	C(CBrHH)(CHHO)(O)	C(CCO)(OS)(H)2	O(CCC)	118.7680	0.000	1	118.7680	0.000	1	120.3556	2.829	21	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CCHH)(CHHO)(O)	C(CCO)(OC)(H)2	O(CCC)	C(CCHH)(CHHO)(O)	C(CCO)(OC)(H)2	O(CCC)	120.4280	1.846	5	120.4280	3.407	5	120.3556	2.829	21	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CCHH)(CHHO)(O)	C(CCO)(OH)(H)2	O(CCC)	C(CCHH)(CHHO)(O)	C(CCO)(OH)(H)2	O(CCC)	120.5685	0.339	2	120.5685	0.115	2	120.3556	2.829	21	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6a]HH)(CHHO)(O)	C(CCO)(OC)(H)2	O(CCC)	C(CC[6a]HH)(CHHO)(O)	C(CCO)(OC)(H)2	O(CCC)	120.4165	2.005	2	120.4165	4.019	2	120.3556	2.829	21	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6a]HH)(CHHO)(O)	C(CCO)(OH)(H)2	O(CCC)	C(CC[6a]HH)(CHHO)(O)	C(CCO)(OH)(H)2	O(CCC)	120.2550	0.010	2	120.2550	0.000	2	120.3556	2.829	21	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CClHH)(CHHO)(O)	C(CCO)(OS)(H)2	O(CCC)	C(CClHH)(CHHO)(O)	C(CCO)(OS)(H)2	O(CCC)	119.2760	0.000	1	119.2760	0.000	1	120.3556	2.829	21	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CH3)(O)	C(CCO)(OC)(H)2	O(CCC)	C(CHHO)(CH3)(O)	C(CCO)(OC)(H)2	O(CCC)	116.0930	0.000	1	116.0930	0.000	1	120.3556	2.829	21	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CH3)(O)	C(CCO)(OH)(H)2	O(CCC)	C(CHHO)(CH3)(O)	C(CCO)(OH)(H)2	O(CCC)	121.4720	0.000	1	121.4720	0.000	1	120.3556	2.829	21	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)2(O)	C(CCO)(OC)(H)2	O(CCC)	C(CHHO)2(O)	C(CCO)(OC)(H)2	O(CCC)	121.2065	1.499	6	121.2065	2.247	6	120.3556	2.829	21	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(CH3)(O)	C(CCO)(SC)(H)2	O(CCC)	C(CHHS)(CH3)(O)	C(CCO)(SC)(H)2	O(CCC)	122.6790	0.000	1	122.6790	0.000	1	123.1797	0.230	3	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)2(O)	C(CCO)(SC)(H)2	O(CCC)	C(CHHS)2(O)	C(CCO)(SC)(H)2	O(CCC)	123.4300	0.291	2	123.4300	0.085	2	123.1797	0.230	3	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[3,5]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	C(CC[3,5]O)(OC)(H)2	O(CC[3,5]C)	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	C(CC[3,5]O)(OC)(H)2	O(CC[3,5]C)	120.8050	0.000	1	120.8050	0.000	1	120.8050	0.000	1	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[3]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[3]C[3,6]2C)(CHHO)(O)	C(CC[3]O)(OH)(H)2	O(CC[3]C)	C(C[3]C[3,6]2C)(CHHO)(O)	C(CC[3]O)(OH)(H)2	O(CC[3]C)	120.4030	0.000	1	120.4030	0.000	1	120.4030	0.000	1	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[4]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[4]C[4]2H)(CHHO)(O)	C(CC[4]O)(OC[6a])(H)2	O(CC[4]C)	C(C[4]C[4]2H)(CHHO)(O)	C(CC[4]O)(OC[6a])(H)2	O(CC[4]C)	117.8020	0.000	1	117.8020	0.000	1	117.8020	0.000	1	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5,5]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C(CC[5,5]O)(OC)(H)2	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C(CC[5,5]O)(OC)(H)2	O(CC[5,5]C)	122.0540	0.475	4	122.0540	0.225	4	121.5040	1.681	5	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5,5]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C(CC[5,5]O)(OH)(H)2	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5,6]O[5])(CHHO)(O)	C(CC[5,5]O)(OH)(H)2	O(CC[5,5]C)	119.3040	0.000	1	119.3040	0.000	1	121.5040	1.681	5	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:S-2:F-1:F-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CFFS)(O)	C(CC[5,6]O)(SC[6a])(F)2	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CFFS)(O)	C(CC[5,6]O)(SC[6a])(F)2	O(CC[5,6]C)	118.5300	0.000	1	118.5300	0.000	1	118.5300	0.000	1	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5]C[5,5]O[5]O)(CHHO)(O)	C(CC[5]O)(OC)(H)2	O(CC[5]C)	C(C[5]C[5,5]O[5]O)(CHHO)(O)	C(CC[5]O)(OC)(H)2	O(CC[5]C)	123.8940	0.000	1	123.8940	0.000	1	120.2798	1.742	24	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C(CC[5]O)(OC)(H)2	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C(CC[5]O)(OC)(H)2	O(CC[5]C)	119.8620	0.000	1	119.8620	0.000	1	120.2798	1.742	24	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C(CC[5]O)(OH)(H)2	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CHHO)(O)	C(CC[5]O)(OH)(H)2	O(CC[5]C)	120.4195	1.754	4	120.4195	3.075	4	120.2798	1.742	24	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C(CC[5]O)(OC)(H)2	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C(CC[5]O)(OC)(H)2	O(CC[5]C)	120.4684	0.726	11	120.4684	0.527	11	120.2798	1.742	24	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C(CC[5]O)(OH)(H)2	O(CC[5]C)	C(C[5]C[5,6]C[5]O)(CHHO)(O)	C(CC[5]O)(OH)(H)2	O(CC[5]C)	119.6875	0.958	6	119.6875	0.918	6	120.2798	1.742	24	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5]C[5]2Cl)(CHHO)(O)	C(CC[5]O)(OC[5])(H)2	O(CC[5]C)	C(C[5]C[5]2Cl)(CHHO)(O)	C(CC[5]O)(OC[5])(H)2	O(CC[5]C)	118.0050	0.000	1	118.0050	0.000	1	120.2798	1.742	24	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5]-4:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CHHS)(O)	C(CC[5]O)(SC)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CHHS)(O)	C(CC[5]O)(SC)(H)2	O(CC[5]C)	119.5745	0.637	2	119.5745	0.406	2	120.7476	1.232	11	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5]-4:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CHHS)(O)	C(CC[5]O)(SC[6a])(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CHHS)(O)	C(CC[5]O)(SC[6a])(H)2	O(CC[5]C)	121.0083	1.034	9	121.0083	1.069	9	120.7476	1.232	11	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[5]-4:C-4:O-1:	C-3:Se-2:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CSeHH)(O)	C(CC[5]O)(SeC)(H)2	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CSeHH)(O)	C(CC[5]O)(SeC)(H)2	O(CC[5]C)	117.9740	0.000	1	117.9740	0.000	1	117.9740	0.000	1	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[6]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6]C[6]2C)(CHHO)(O)	C(CC[6]O)(OH)(H)2	O(CC[6]C)	C(C[6]C[6]2C)(CHHO)(O)	C(CC[6]O)(OH)(H)2	O(CC[6]C)	118.0250	2.181	4	118.0250	4.756	4	119.0448	5.353	6	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:1:1:	3:	C[6]-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6]C[6]2O)(CHHO)(O)	C(CC[6]O)(OH)(H)2	O(CC[6]C)	C(C[6]C[6]2O)(CHHO)(O)	C(CC[6]O)(OH)(H)2	O(CC[6]C)	121.0845	0.125	2	121.0845	0.016	2	119.0448	5.353	6	120.3900	2.719	75	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:2:2:1:	3:	C-4:C-4:O-1:	C-3:O-2:O-2:H-1:	C-3:	C(CCHH)(CHOO)(O)	C(CCO)(OC)2(H)	O(CCC)	C(CCHH)(CHOO)(O)	C(CCO)(OC)2(H)	O(CCC)	121.4510	0.000	1	121.4510	0.000	1	121.4510	0.000	1	121.4510	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:Br-1:H-1:	C-3:	C(CBrCH)(CH3)(O)	C(CCO)(CNO)(Br)(H)	O(CCC)	C(CBrCH)(CH3)(O)	C(CCO)(CNO)(Br)(H)	O(CCC)	121.3070	0.000	1	121.3070	0.000	1	121.3070	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:Cl-1:Cl-1:	C-3:	C(CCl2C)(CH3)(O)	C(CN[6]O)(CCO)(Cl)2	O(CCC)	C(CCl2C)(CH3)(O)	C(CN[6]O)(CCO)(Cl)2	O(CCC)	120.3740	0.000	1	120.3740	0.000	1	120.3740	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:F-1:F-1:	C-3:	C(CCFF)(CH3)(O)	C(CCO)(CNO)(F)2	O(CCC)	C(CCFF)(CH3)(O)	C(CCO)(CNO)(F)2	O(CCC)	118.6670	0.000	1	118.6670	0.000	1	118.6670	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:F-1:H-1:	C-3:	C(CCFH)(CH3)(O)	C(CCO)(CNO)(F)(H)	O(CCC)	C(CCFH)(CH3)(O)	C(CCO)(CNO)(F)(H)	O(CCC)	119.6050	0.000	1	119.6050	0.000	1	119.6050	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CC3)(O)	C(CCH)(CCO)(H)2	O(CCC)	C(CCHH)(CC3)(O)	C(CCH)(CCO)(H)2	O(CCC)	119.4265	0.144	2	119.4265	0.021	2	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CCO)(CNO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CCO)(CNO)(H)2	O(CCC)	121.7705	1.116	11	121.7705	1.246	11	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CCO)2(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CCO)2(H)2	O(CCC)	120.5876	1.694	12	120.5876	2.870	12	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[5]C)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[5]C)(CCO)(H)2	O(CCC)	122.0710	0.000	1	122.0710	0.000	1	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CN[6]O)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CN[6]O)(CCO)(H)2	O(CCC)	120.7590	0.000	1	120.7590	0.000	1	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHHS)(O)	C(CCO)(COO)(H)2	O(CCC)	C(CCHH)(CHHS)(O)	C(CCO)(COO)(H)2	O(CCC)	121.7935	1.525	2	121.7935	2.326	2	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CCC)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CCC)(CCO)(H)2	O(CCC)	121.1070	0.000	1	121.1070	0.000	1	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CCH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CCH)(CCO)(H)2	O(CCC)	120.6164	0.621	5	120.6164	0.386	5	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CCO)(CNO)(H)2	O(CCC)	C(CCHH)2(O)	C(CCO)(CNO)(H)2	O(CCC)	120.0740	0.000	1	120.0740	0.000	1	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CCHH)(O)	C(CCH)(CCO)(H)2	O(CCC)	C(CC[5,6]HH)(CCHH)(O)	C(CCH)(CCO)(H)2	O(CCC)	120.7230	0.320	2	120.7230	0.102	2	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[5]HO)(CCHH)(O)	C(CCH)(CCO)(H)2	O(CCC)	C(CC[5]HO)(CCHH)(O)	C(CCH)(CCO)(H)2	O(CCC)	122.3820	0.000	1	122.3820	0.000	1	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(CCO)(COO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(CCO)(COO)(H)2	O(CCC)	124.1830	0.000	1	124.1830	0.000	1	121.1018	1.985	40	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CC3)(O)	C(CCO)(NCC)(H)2	O(CCC)	C(CHHN)(CC3)(O)	C(CCO)(NCC)(H)2	O(CCC)	120.9540	0.602	2	120.9540	0.363	2	120.9540	0.363	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:S-3:H-1:H-1:	C-3:	C(CHHS)(CH3)(O)	C(CCO)(SCC)(H)2	O(CCC)	C(CHHS)(CH3)(O)	C(CCO)(SCC)(H)2	O(CCC)	119.1485	0.992	2	119.1485	0.984	2	118.8943	0.686	3	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:S-3:H-1:H-1:	C-3:	C(CPdHP)(CHHS)(O)	C(CCO)(SCC)(H)2	O(CCC)	C(CPdHP)(CHHS)(O)	C(CCO)(SCC)(H)2	O(CCC)	118.3860	0.000	1	118.3860	0.000	1	118.8943	0.686	3	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6]CH)(O)	C(C[5]C[5]2)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CC[6]CH)(O)	C(C[5]C[5]2)(CCO)(H)2	O(CCC)	119.4830	0.000	1	119.4830	0.000	1	119.4830	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CCCO)(O)	C(C[5a]C[5a]O[5a])(CCO)(H)2	O(CCC)	C(CC[5a]HH)(CCCO)(O)	C(C[5a]C[5a]O[5a])(CCO)(H)2	O(CCC)	122.7990	0.000	1	122.7990	0.000	1	121.8153	1.642	4	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CCO)(H)2	O(CCC)	C(CC[5a]HH)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CCO)(H)2	O(CCC)	121.7220	0.000	1	121.7220	0.000	1	121.8153	1.642	4	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CH3)(O)	C(C[5a]C[5a,6]C[5a])(CCO)(H)2	O(CCC)	C(CC[5a]HH)(CH3)(O)	C(C[5a]C[5a,6]C[5a])(CCO)(H)2	O(CCC)	122.7030	0.000	1	122.7030	0.000	1	121.8153	1.642	4	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CH3)(O)	C(C[5a]C[5a]O[5a])(CCO)(H)2	O(CCC)	C(CC[5a]HH)(CH3)(O)	C(C[5a]C[5a]O[5a])(CCO)(H)2	O(CCC)	120.0370	0.000	1	120.0370	0.000	1	121.8153	1.642	4	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCCH)(O)	C(C[6]C[6]2)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCCH)(O)	C(C[6]C[6]2)(CCO)(H)2	O(CCC)	123.7390	0.000	1	123.7390	0.000	1	121.4571	2.129	7	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]2)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]2)(CCO)(H)2	O(CCC)	119.3130	0.000	1	119.3130	0.000	1	121.4571	2.129	7	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]C[6])(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]C[6])(CCO)(H)2	O(CCC)	121.0640	0.313	4	121.0640	0.098	4	121.4571	2.129	7	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2)(CCO)(H)2	O(CCC)	122.8920	0.000	1	122.8920	0.000	1	121.4571	2.129	7	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]CO)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]CO)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	122.1490	0.000	1	122.1490	0.000	1	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]CoH)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]CoH)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	117.8460	0.000	1	117.8460	0.000	1	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCCO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CCCO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	120.6520	0.000	1	120.6520	0.000	1	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	121.3595	1.355	13	121.3595	1.837	13	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CCHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	121.4220	0.000	1	121.4220	0.000	1	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[6a]3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CC[6a]3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	120.1120	0.000	1	120.1120	0.000	1	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	122.4733	0.664	4	122.4733	0.441	4	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	O(CCC)	121.3575	0.634	2	121.3575	0.402	2	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	122.9135	0.100	2	122.9135	0.010	2	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)2(O)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	O(CCC)	C(CC[6a]HH)2(O)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	O(CCC)	119.9000	0.000	1	119.9000	0.000	1	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)2(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CC[6a]HH)2(O)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)	120.8464	1.061	34	120.8464	1.127	34	121.0978	1.545	61	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N-3:C-3:H-1:H-1:	C-3:	C(CCHO)(CHHN)(O)	C(NC[6a]C)(CCO)(H)2	O(CCC)	C(CCHO)(CHHN)(O)	C(NC[6a]C)(CCO)(H)2	O(CCC)	122.0830	0.805	2	122.0830	0.648	2	122.0830	0.648	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CC3)(O)	C(N[5]C[5]2)(CCO)(H)2	O(CCC)	C(CN[5]HH)(CC3)(O)	C(N[5]C[5]2)(CCO)(H)2	O(CCC)	120.2030	0.000	1	120.2030	0.000	1	120.6180	0.179	3	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CH3)(O)	C(N[5]C[5]2)(CCO)(H)2	O(CCC)	C(CN[5]HH)(CH3)(O)	C(N[5]C[5]2)(CCO)(H)2	O(CCC)	120.6030	0.000	1	120.6030	0.000	1	120.6180	0.179	3	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CH3)(O)	C(N[5]C[5]S[5])(CCO)(H)2	O(CCC)	C(CN[5]HH)(CH3)(O)	C(N[5]C[5]S[5])(CCO)(H)2	O(CCC)	121.0480	0.000	1	121.0480	0.000	1	120.6180	0.179	3	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HO)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	O(CCC)	C(CC[6a]HO)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	O(CCC)	122.8280	0.000	1	122.8280	0.000	1	121.5776	0.518	7	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CH3)(O)	C(N[5a]C[5a]2)(CCO)(H)2	O(CCC)	C(CN[5a]HH)(CH3)(O)	C(N[5a]C[5a]2)(CCO)(H)2	O(CCC)	121.3825	0.648	4	121.3825	0.420	4	121.5776	0.518	7	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CH3)(O)	C(N[5a]C[5a]N[5a])(CCO)(H)2	O(CCC)	C(CN[5a]HH)(CH3)(O)	C(N[5a]C[5a]N[5a])(CCO)(H)2	O(CCC)	121.3425	0.142	2	121.3425	0.020	2	121.5776	0.518	7	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CH3)(O)	C(N[6]C[6]2)(CCO)(H)2	O(CCC)	C(CN[6]HH)(CH3)(O)	C(N[6]C[6]2)(CCO)(H)2	O(CCC)	120.7490	0.000	1	120.7490	0.000	1	121.3650	0.759	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CH3)(O)	C(N[6]C[6]S[6])(CCO)(H)2	O(CCC)	C(CN[6]HH)(CH3)(O)	C(N[6]C[6]S[6])(CCO)(H)2	O(CCC)	121.9810	0.000	1	121.9810	0.000	1	121.3650	0.759	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(CC[6]HH)(O)	C(N[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CN[6a]HH)(CC[6]HH)(O)	C(N[6a]C[6a]2)(CCO)(H)2	O(CCC)	122.9670	0.000	1	122.9670	0.000	1	122.2627	0.372	3	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)2(O)	C(N[6a]C[6a]2)(CCO)(H)2	O(CCC)	C(CN[6a]HH)2(O)	C(N[6a]C[6a]2)(CCO)(H)2	O(CCC)	121.9105	0.022	2	121.9105	0.000	2	122.2627	0.372	3	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)2(O)	C(SFe2)(CCO)(H)2	O(CCC)	C(CHHS)2(O)	C(SFe2)(CCO)(H)2	O(CCC)	121.6153	0.164	4	121.6153	0.027	4	121.6153	0.027	4	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	Se-3:C-3:H-1:H-1:	C-3:	C(CSeHH)(CH3)(O)	C(SeCC)(CCO)(H)2	O(CCC)	C(CSeHH)(CH3)(O)	C(SeCC)(CCO)(H)2	O(CCC)	118.9243	1.014	3	118.9243	1.028	3	118.9243	1.028	3	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[3]-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[3]C[6a]C[3]2)(CCHH)(O)	C(CC[3]O)(CCC)(H)2	O(CC[3]C)	C(C[3]C[6a]C[3]2)(CCHH)(O)	C(CC[3]O)(CCC)(H)2	O(CC[3]C)	122.3310	0.000	1	122.3310	0.000	1	122.3310	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[3]-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[3]O)(H)2	O(CC[3]C)	C(C[3]C[3]2H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[3]O)(H)2	O(CC[3]C)	121.8140	0.201	2	121.8140	0.040	2	121.8140	0.040	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[3x6]-4:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(C[3x6]C[6,6]3)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[3x6]O)(H)2	O(CC[3x6]C)	C(C[3x6]C[6,6]3)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[3x6]O)(H)2	O(CC[3x6]C)	120.6373	0.617	3	120.6373	0.381	3	120.6373	0.381	3	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[4]-4:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(C[4]C[4]2H)(CN[5]HH)(O)	C(N[5]C[5]2)(CC[4]O)(H)2	O(CC[4]C)	C(C[4]C[4]2H)(CN[5]HH)(O)	C(N[5]C[5]2)(CC[4]O)(H)2	O(CC[4]C)	120.5990	0.000	1	120.5990	0.000	1	120.5990	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[4]-4:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(C[4]C[4]2H)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[4]O)(H)2	O(CC[4]C)	C(C[4]C[4]2H)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[4]O)(H)2	O(CC[4]C)	119.9255	0.381	2	119.9255	0.145	2	119.9255	0.145	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CCH)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CCH)(H)2	O(CC[5]C)	118.0180	0.000	1	118.0180	0.000	1	118.0180	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CHHN)(O)	C(CC[5]O)(NCH)(H)2	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CHHN)(O)	C(CC[5]O)(NCH)(H)2	O(CC[5]C)	121.7050	0.000	1	121.7050	0.000	1	121.2190	0.472	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:O-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[5]C[5]2C)(CHHN)(O)	C(CC[5]O)(NCS)(H)2	O(CC[5]C)	C(C[5]C[5]2C)(CHHN)(O)	C(CC[5]O)(NCS)(H)2	O(CC[5]C)	120.7330	0.000	1	120.7330	0.000	1	121.2190	0.472	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	O(CC[5]C)	121.2350	0.000	1	121.2350	0.000	1	122.6155	1.235	4	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2Re)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2Re)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	O(CC[5]C)	123.6860	0.000	1	123.6860	0.000	1	122.6155	1.235	4	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2Tc)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2Tc)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	O(CC[5]C)	123.3210	0.000	1	123.3210	0.000	1	122.6155	1.235	4	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[5]C[6a]C[5]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[6a]C[5]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	O(CC[5]C)	122.2200	0.000	1	122.2200	0.000	1	122.6155	1.235	4	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:O-1:	S-3:C-3:H-1:H-1:	C-3:	C(C[5]C[5]N[5]H)(CHHS)(O)	C(SC[6a]O)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]N[5]H)(CHHS)(O)	C(SC[6a]O)(CC[5]O)(H)2	O(CC[5]C)	121.8980	0.000	1	121.8980	0.000	1	121.8980	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCC)(H)2	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCC)(H)2	O(CC[6]C)	119.1990	0.000	1	119.1990	0.000	1	121.0885	7.140	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6]N[6]O[6]H)(CCHH)(O)	C(CC[6a]C)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]N[6]O[6]H)(CCHH)(O)	C(CC[6a]C)(CC[6]O)(H)2	O(CC[6]C)	122.9780	0.000	1	122.9780	0.000	1	121.0885	7.140	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2O)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2O)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6]O)(H)2	O(CC[6]C)	120.9640	0.000	1	120.9640	0.000	1	120.9640	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:O-1:	C[6]-3:C-3:F-1:F-1:	C-3:	C(C[6]C[6]2C)(CC[6]FF)(O)	C(C[6]C[6]2)(CC[6]O)(F)2	O(CC[6]C)	C(C[6]C[6]2C)(CC[6]FF)(O)	C(C[6]C[6]2)(CC[6]O)(F)2	O(CC[6]C)	116.1990	0.000	1	116.1990	0.000	1	116.1990	0.000	1	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	O(CC[6]C)	120.6100	0.000	1	120.6100	0.000	1	121.9305	3.487	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[6]S[6]2H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]S[6]2H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	O(CC[6]C)	123.2510	0.000	1	123.2510	0.000	1	121.9305	3.487	2	121.0691	1.883	169	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C-4:C-4:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCC)(CCO)(OH)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CCC)(CCO)(OH)(H)	O(CCC)	119.2060	0.000	1	119.2060	0.000	1	118.9650	0.116	2	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C-4:C-4:O-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCO)2(OC)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CCO)2(OC)(H)	O(CCC)	118.7240	0.000	1	118.7240	0.000	1	118.9650	0.116	2	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:C-2:H-1:	C-3:	C(CC[6a]CC)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CCO)(CN)(H)	O(CCC)	C(CC[6a]CC)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CCO)(CN)(H)	O(CCC)	120.2590	0.000	1	120.2590	0.000	1	120.2590	0.000	1	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(OH)(H)	O(CCC)	C(CC[6a]HO)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(OH)(H)	O(CCC)	118.4910	0.000	1	118.4910	0.000	1	120.0510	2.404	3	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(OC)(H)	O(CCC)	C(CC[6a]HO)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(OC)(H)	O(CCC)	121.5920	0.000	1	121.5920	0.000	1	120.0510	2.404	3	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CN[5a]HH)(O)	C(C[6a]C[6a]2)(CCO)(OC)(H)	O(CCC)	C(CC[6a]HO)(CN[5a]HH)(O)	C(C[6a]C[6a]2)(CCO)(OC)(H)	O(CCC)	120.0700	0.000	1	120.0700	0.000	1	120.0510	2.404	3	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C[3]-4:C-4:O-1:	C-3:C-3:S-2:H-1:	C-3:	C(C[3]C[3]2H)(CCHS)(O)	C(CC[3]O)(CNO)(SC)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CCHS)(O)	C(CC[3]O)(CNO)(SC)(H)	O(CC[3]C)	120.2110	0.000	1	120.2110	0.000	1	120.2110	0.000	1	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C[5]-4:C-4:O-1:	N[5a]-3:C-3:O-2:H-1:	C-3:	C(C[5]C[5]2Fe)(CN[5a]HO)(O)	C(N[5a]C[5a]N[5a])(CC[5]O)(OC[6a])(H)	O(CC[5]C)	C(C[5]C[5]2Fe)(CN[5a]HO)(O)	C(N[5a]C[5a]N[5a])(CC[5]O)(OC[6a])(H)	O(CC[5]C)	119.7270	0.000	1	119.7270	0.000	1	119.7270	0.000	1	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C[6]-4:C-4:O-1:	C[6]-3:C-3:O-2:H-1:	C-3:	C(C[6]C[5,6]C[6]C)(CC[6]HO)(O)	C(C[6]C[6]2)(CC[6]O)(OH)(H)	O(CC[6]C)	C(C[6]C[5,6]C[6]C)(CC[6]HO)(O)	C(C[6]C[6]2)(CC[6]O)(OH)(H)	O(CC[6]C)	117.8940	0.000	1	117.8940	0.000	1	118.7185	1.522	8	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C[6]-4:C-4:O-1:	C[6]-3:C-3:O-2:H-1:	C-3:	C(C[6]C[6]2C)(CC[6]HO)(O)	C(C[6]C[6]2)(CC[6]O)(OC)(H)	O(CC[6]C)	C(C[6]C[6]2C)(CC[6]HO)(O)	C(C[6]C[6]2)(CC[6]O)(OC)(H)	O(CC[6]C)	119.4860	0.789	5	119.4860	0.622	5	118.7185	1.522	8	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:1:	3:	C[6]-4:C-4:O-1:	C[6]-3:C-3:O-2:H-1:	C-3:	C(C[6]C[6]2C)(CC[6]HO)(O)	C(C[6]C[6]2)(CC[6]O)(OH)(H)	O(CC[6]C)	C(C[6]C[6]2C)(CC[6]HO)(O)	C(C[6]C[6]2)(CC[6]O)(OH)(H)	O(CC[6]C)	117.2120	0.016	2	117.2120	0.000	2	118.7185	1.522	8	119.2518	1.473	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:2:2:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:C-2:O-2:	C-3:	C(CC[6a]CO)(CCCH)(O)	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	O(CCC)	C(CC[6a]CO)(CCCH)(O)	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	O(CCC)	117.2670	0.000	1	117.2670	0.000	1	117.2670	0.000	1	117.2670	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(CC3)(O)	C(CCO)3(H)	O(CCC)	C(CCCH)(CC3)(O)	C(CCO)3(H)	O(CCC)	119.4922	0.908	4	119.4922	0.824	4	120.0305	0.824	8	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CCO)3(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CCO)3(H)	O(CCC)	120.8660	0.182	2	120.8660	0.033	2	120.0305	0.824	8	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	O(CCC)	120.2715	0.770	2	120.2715	0.593	2	120.0305	0.824	8	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:C-1:	C-3:	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CCO)(C)	O(CCC)	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CCO)(C)	O(CCC)	120.3330	0.000	1	120.3330	0.000	1	120.3330	0.000	1	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(CC3)(O)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	O(CCC)	C(CC[6a]CH)(CC3)(O)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	O(CCC)	119.5280	0.000	1	119.5280	0.000	1	120.3465	1.340	2	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	O(CCC)	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	O(CCC)	121.1650	0.000	1	121.1650	0.000	1	120.3465	1.340	2	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(CC[3]HH)(O)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	O(CCC)	C(CC[6a]HN)(CC[3]HH)(O)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	O(CCC)	119.6820	0.000	1	119.6820	0.000	1	119.6820	0.000	1	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	O(CCC)	C(CC[6a]HN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	O(CCC)	120.3685	0.069	2	120.3685	0.005	2	120.3685	0.005	2	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	N[5a]-3:C-3:C-3:H-1:	C-3:	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	O(CCC)	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	O(CCC)	119.1870	0.000	1	119.1870	0.000	1	119.1420	0.004	2	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	N[5a]-3:C-3:C-3:H-1:	C-3:	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	O(CCC)	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	O(CCC)	119.0970	0.000	1	119.0970	0.000	1	119.1420	0.004	2	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C[3]-4:O-1:	C[6a]-3:N[5]-3:C-3:H-1:	C-3:	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[3]O)(H)	O(CC[3]C)	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[3]O)(H)	O(CC[3]C)	120.6880	0.000	1	120.6880	0.000	1	120.6880	0.000	1	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C-4:C[3]-4:O-1:	C[6a]-3:N[6]-3:C-3:H-1:	C-3:	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[3]O)(H)	O(CC[3]C)	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[3]O)(H)	O(CC[3]C)	123.6490	0.000	1	123.6490	0.000	1	123.6490	0.000	1	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:1:	3:	C[3x6]-4:C-4:O-1:	C-3:C-3:C-3:H-1:	C-3:	C(C[3x6]C[6,6]3)(CCCH)(O)	C(CC[3x6]O)(COO)2(H)	O(CC[3x6]C)	C(C[3x6]C[6,6]3)(CCCH)(O)	C(CC[3x6]O)(COO)2(H)	O(CC[3x6]C)	119.6970	0.000	1	119.6970	0.000	1	119.6970	0.000	1	120.2109	1.242	19	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:2:	3:	C-4:C-4:O-1:	C[5]-3:C-3:C-3:O-2:	C-3:	C(CC[5]CO)(CH3)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	O(CCC)	C(CC[5]CO)(CH3)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	O(CCC)	117.3360	0.000	1	117.3360	0.000	1	117.3360	0.000	1	117.3360	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:3:	3:	C-4:C-4:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(CC3)(O)	C(C[6a]C[6a]2)3(CCO)	O(CCC)	C(CC[6a]3)(CC3)(O)	C(C[6a]C[6a]2)3(CCO)	O(CCC)	118.8440	0.000	1	118.8440	0.000	1	120.7612	1.539	5	118.9153	5.572	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:3:	3:	C-4:C-4:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(CCCH)(O)	C(C[6a]C[6a]2)3(CCO)	O(CCC)	C(CC[6a]3)(CCCH)(O)	C(C[6a]C[6a]2)3(CCO)	O(CCC)	121.6140	0.547	2	121.6140	0.300	2	120.7612	1.539	5	118.9153	5.572	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:3:	3:	C-4:C-4:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(CCHH)(O)	C(C[6a]C[6a]2)3(CCO)	O(CCC)	C(CC[6a]3)(CCHH)(O)	C(C[6a]C[6a]2)3(CCO)	O(CCC)	120.2730	0.000	1	120.2730	0.000	1	120.7612	1.539	5	118.9153	5.572	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:3:	3:	C-4:C-4:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]HH)(CC[6a]3)(O)	C(C[6a]C[6a]2)3(CCO)	O(CCC)	C(CC[6a]HH)(CC[6a]3)(O)	C(C[6a]C[6a]2)3(CCO)	O(CCC)	121.4610	0.000	1	121.4610	0.000	1	120.7612	1.539	5	118.9153	5.572	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:3:3:	3:	C-4:C-4:O-1:	N[5a]-3:N[5a]-3:C-3:C-3:	C-3:	C(CN[5a]2C)(CH3)(O)	C(N[5a]C[5a]N[5a])2(CCO)2	O(CCC)	C(CN[5a]2C)(CH3)(O)	C(N[5a]C[5a]N[5a])2(CCO)2	O(CCC)	116.6080	0.169	4	116.6080	0.029	4	116.6080	0.029	4	118.9153	5.572	9	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:4:1:	3:	C[3]-4:C-4:O-1:	C[6a]-3:C-3:P-4:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]HP)(O)	C(C[6a]C[6a]2)(CC[3]O)(PO3)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CC[6a]HP)(O)	C(C[6a]C[6a]2)(CC[3]O)(PO3)(H)	O(CC[3]C)	120.6770	0.000	1	120.6770	0.000	1	120.6770	0.000	1	120.6243	0.894	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:4:1:	3:	C[5]-4:C-4:O-1:	C-3:C-3:C-4:H-1:	C-3:	C(C[5]C[5]2Fe)(CCCH)(O)	C(CC[5]O)2(CCHH)(H)	O(CC[5]C)	C(C[5]C[5]2Fe)(CCCH)(O)	C(CC[5]O)2(CCHH)(H)	O(CC[5]C)	120.6155	1.035	6	120.6155	1.072	6	120.6155	1.072	6	120.6243	0.894	7	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:4:3:	3:	C-4:C-4:O-1:	C[5a]-3:C[5a]-3:C-4:C-3:	C-3:	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	O(CCC)	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	O(CCC)	119.9183	0.965	4	119.9183	0.931	4	119.9183	0.931	4	120.2350	0.830	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:4:3:	3:	C-4:C-4:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(CCHH)(O)	C(C[6a]C[6a]2)2(CCHH)(CCO)	O(CCC)	C(CC[6a]2C)(CCHH)(O)	C(C[6a]C[6a]2)2(CCHH)(CCO)	O(CCC)	121.1430	0.000	1	121.1430	0.000	1	121.1430	0.000	1	120.2350	0.830	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:4:3:	3:	C-4:C-4:O-1:	C[6a]-3:N-3:C-4:C-3:	C-3:	C(CC[6a]CN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	O(CCC)	C(CC[6a]CN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	O(CCC)	120.5940	0.000	1	120.5940	0.000	1	120.5940	0.000	1	120.2350	0.830	6	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C-4:O-1:	C-3:C-3:C-4:C-4:	C-3:	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C(CC[5]O)2(CH3)2	O(CC[5]C)	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C(CC[5]O)2(CH3)2	O(CC[5]C)	118.2035	1.548	4	118.2035	2.397	4	119.4888	2.175	10	119.4888	2.175	10	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C-4:O-1:	C-3:C-3:C-4:C-4:	C-3:	C(C[5]C[5]2Fe)(CC3)(O)	C(CC[5]O)2(CCHH)(CH3)	O(CC[5]C)	C(C[5]C[5]2Fe)(CC3)(O)	C(CC[5]O)2(CCHH)(CH3)	O(CC[5]C)	120.3457	0.524	6	120.3457	0.275	6	119.4888	2.175	10	119.4888	2.175	10	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	B[5,5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(B[5,5]N[5,5]O[5]2)(CCHH)(O)	C(CB[5,5]O)(CC[6]HH)(H)2	O(CB[5,5]C)	C(B[5,5]N[5,5]O[5]2)(CCHH)(O)	C(CB[5,5]O)(CC[6]HH)(H)2	O(CB[5,5]C)	121.4357	0.646	3	121.4357	0.418	3	121.4357	0.418	3	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[3,5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	C(CC[3,5]O)(CC3)(H)2	O(CC[3,5]C)	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	C(CC[3,5]O)(CC3)(H)2	O(CC[3,5]C)	119.6910	0.000	1	119.6910	0.000	1	119.6910	0.000	1	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[3]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[3]C[3,5]2H)(CCHH)(O)	C(CC[3]O)(CC3)(H)2	O(CC[3]C)	C(C[3]C[3,5]2H)(CCHH)(O)	C(CC[3]O)(CC3)(H)2	O(CC[3]C)	120.0460	0.000	1	120.0460	0.000	1	120.7527	1.629	3	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[3]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[3]C[3]2C[5])(CCHH)(O)	C(CC[3]O)(CHHI)(H)2	O(CC[3]C)	C(C[3]C[3]2C[5])(CCHH)(O)	C(CC[3]O)(CHHI)(H)2	O(CC[3]C)	119.9860	0.000	1	119.9860	0.000	1	120.7527	1.629	3	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[3]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[3]C[3]2H)(CCHH)(O)	C(CC[3]O)(CCHH)(H)2	O(CC[3]C)	C(C[3]C[3]2H)(CCHH)(O)	C(CC[3]O)(CCHH)(H)2	O(CC[3]C)	122.2260	0.000	1	122.2260	0.000	1	120.7527	1.629	3	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[3x6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	C(CC[3x6]O)(CCHH)(H)2	O(CC[3x6]C)	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	C(CC[3x6]O)(CCHH)(H)2	O(CC[3x6]C)	118.9360	0.000	1	118.9360	0.000	1	119.3045	0.272	2	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[3x6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(O)	C(CC[3x6]O)(CCHH)(H)2	O(CC[3x6]C)	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(O)	C(CC[3x6]O)(CCHH)(H)2	O(CC[3x6]C)	119.6730	0.000	1	119.6730	0.000	1	119.3045	0.272	2	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(O)	C(CC[5,6]O)(CH3)(H)2	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(O)	C(CC[5,6]O)(CH3)(H)2	O(CC[5,6]C)	120.1640	0.000	1	120.1640	0.000	1	120.8653	0.599	8	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C(CC[5,6]O)(CCHH)(H)2	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C(CC[5,6]O)(CCHH)(H)2	O(CC[5,6]C)	119.4400	0.000	1	119.4400	0.000	1	120.8653	0.599	8	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C(CC[5,6]O)(CCHN)(H)2	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C(CC[5,6]O)(CCHN)(H)2	O(CC[5,6]C)	121.0215	0.118	2	121.0215	0.014	2	120.8653	0.599	8	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C(CC[5,6]O)(CC[6]HH)(H)2	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]O)(CCHH)(O)	C(CC[5,6]O)(CC[6]HH)(H)2	O(CC[5,6]C)	120.6680	0.000	1	120.6680	0.000	1	120.8653	0.599	8	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5,6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	C(CC[5,6]O)(CCHH)(H)2	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)	C(CC[5,6]O)(CCHH)(H)2	O(CC[5,6]C)	121.5357	0.333	3	121.5357	0.111	3	120.8653	0.599	8	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:Br-1:H-1:	C-3:	C(C[5]C[5]2H)(CBrCH)(O)	C(CC[5]O)(CCCH)(Br)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CBrCH)(O)	C(CC[5]O)(CCCH)(Br)(H)	O(CC[5]C)	119.3885	0.404	2	119.3885	0.163	2	119.3885	0.163	2	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:F-1:F-1:	C-3:	C(C[5]C[5]2Fe)(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CCFF)(O)	C(CC[5]O)(CCFF)(F)2	O(CC[5]C)	117.0205	0.252	2	117.0205	0.064	2	117.0205	0.064	2	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	120.3073	2.079	11	120.3073	4.320	11	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	121.0235	0.322	2	121.0235	0.104	2	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	121.2727	0.502	3	121.2727	0.252	3	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	O(CC[5]C)	C(C[5]C[5,6a]C[5]O)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	O(CC[5]C)	123.8970	0.000	1	123.8970	0.000	1	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2Br)(CCHH)(O)	C(CC[5]O)(CCCH)(H)2	O(CC[5]C)	C(C[5]C[5]2Br)(CCHH)(O)	C(CC[5]O)(CCCH)(H)2	O(CC[5]C)	121.8510	0.000	1	121.8510	0.000	1	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2Co)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5]2Co)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	121.4900	0.000	1	121.4900	0.000	1	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	121.9676	0.807	9	121.9676	0.651	9	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CHHN)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]O)(CHHN)(H)2	O(CC[5]C)	120.6457	0.500	7	120.6457	0.250	7	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CC3)(H)2	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CC3)(H)2	O(CC[5]C)	120.4945	0.985	2	120.4945	0.970	2	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCCH)(H)2	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCCH)(H)2	O(CC[5]C)	120.1440	0.856	6	120.1440	0.733	6	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCCO)(H)2	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCCO)(H)2	O(CC[5]C)	118.6650	0.000	1	118.6650	0.000	1	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	121.3714	0.860	9	121.3714	0.739	9	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	O(CC[5]C)	118.7900	0.000	1	118.7900	0.000	1	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2Mn)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5]2Mn)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	121.9620	0.770	3	121.9620	0.593	3	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2Mo)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5]2Mo)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	121.0460	0.000	1	121.0460	0.000	1	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2Re)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5]2Re)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	122.2570	0.000	1	122.2570	0.000	1	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]N[5]H)(CCHH)(O)	C(CC[5]O)(CHHN)(H)2	O(CC[5]C)	C(C[5]C[5]N[5]H)(CCHH)(O)	C(CC[5]O)(CHHN)(H)2	O(CC[5]C)	121.4370	0.000	1	121.4370	0.000	1	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]O[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	C(C[5]C[5]O[5]H)(CCHH)(O)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)	122.2175	1.201	4	122.2175	1.444	4	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]P[5]Fe)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	O(CC[5]C)	C(C[5]C[5]P[5]Fe)(CCHH)(O)	C(CC[5]O)(CH3)(H)2	O(CC[5]C)	120.4150	0.000	1	120.4150	0.000	1	121.0811	1.838	65	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]C)(CCHH)(O)	C(CC[6,6]O)(CCHH)(H)2	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]C)(CCHH)(O)	C(CC[6,6]O)(CCHH)(H)2	O(CC[6,6]C)	116.9510	0.000	2	116.9510	0.000	2	117.3750	0.539	3	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6,6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	C(CC[6,6]O)(CCHH)(H)2	O(CC[6,6]C)	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	C(CC[6,6]O)(CCHH)(H)2	O(CC[6,6]C)	118.2230	0.000	1	118.2230	0.000	1	117.3750	0.539	3	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6]C)(CCHH)(O)	C(CC[6]O)(CC3)(H)2	O(CC[6]C)	C(C[6]C[5,6]C[6]C)(CCHH)(O)	C(CC[6]O)(CC3)(H)2	O(CC[6]C)	118.4820	0.000	1	118.4820	0.000	1	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	119.6570	1.615	2	119.6570	2.608	2	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	121.3800	0.000	1	121.3800	0.000	1	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[6]O)(CHHO)(H)2	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[6]O)(CHHO)(H)2	O(CC[6]C)	121.4570	0.211	5	121.4570	0.044	5	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	C(CC[6]O)(CH3)(H)2	O(CC[6]C)	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	C(CC[6]O)(CH3)(H)2	O(CC[6]C)	123.1025	0.288	2	123.1025	0.083	2	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CC3)(H)2	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CC3)(H)2	O(CC[6]C)	120.0820	0.000	1	120.0820	0.000	1	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	121.1620	0.374	6	121.1620	0.140	6	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCHO)(H)2	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CCHO)(H)2	O(CC[6]C)	118.1575	0.684	2	118.1575	0.468	2	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CH3)(H)2	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6]O)(CH3)(H)2	O(CC[6]C)	120.5970	0.000	1	120.5970	0.000	1	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CC3)(H)2	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CC3)(H)2	O(CC[6]C)	120.6450	0.000	1	120.6450	0.000	1	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	121.0577	1.059	13	121.0577	1.121	13	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CH3)(H)2	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6]O)(CH3)(H)2	O(CC[6]C)	121.3550	0.000	1	121.3550	0.000	1	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]2Ru)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	C(C[6]C[6]2Ru)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	122.7200	0.421	3	122.7200	0.177	3	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]O[6]H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	C(C[6]C[6]O[6]H)(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	122.3630	0.148	2	122.3630	0.022	2	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6a]C[6]O[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	C(C[6]C[6a]C[6]O[6])(CCHH)(O)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)	122.0100	0.000	1	122.0100	0.000	1	121.1257	1.668	42	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:H-1:I-1:	C-3:	C(C[6]C[5a,6]N[6]C)(CCHI)(O)	C(CC[6]O)(CH3)(H)(I)	O(CC[6]C)	C(C[6]C[5a,6]N[6]C)(CCHI)(O)	C(CC[6]O)(CH3)(H)(I)	O(CC[6]C)	120.3885	0.448	2	120.3885	0.200	2	120.3885	0.200	2	120.8651	2.123	133	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:2:1:	3:	C[5,6]-4:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C(CC[5,6]O)(CCHH)(OC)(H)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHO)(O)	C(CC[5,6]O)(CCHH)(OC)(H)	O(CC[5,6]C)	118.8170	0.260	2	118.8170	0.068	2	118.8170	0.068	2	119.4497	0.605	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:2:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:S-2:H-1:	C-3:	C(C[5]C[5]2Fe)(CCHS)(O)	C(CC[5]O)(CH3)(SC)(H)	O(CC[5]C)	C(C[5]C[5]2Fe)(CCHS)(O)	C(CC[5]O)(CH3)(SC)(H)	O(CC[5]C)	120.3530	0.000	1	120.3530	0.000	1	120.3530	0.000	1	119.4497	0.605	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:2:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[6]C[6]2C)(CCHO)(O)	C(CC[6]O)(CH3)(OC)(H)	O(CC[6]C)	C(C[6]C[6]2C)(CCHO)(O)	C(CC[6]O)(CH3)(OC)(H)	O(CC[6]C)	119.8120	0.000	1	119.8120	0.000	1	119.8120	0.000	1	119.4497	0.605	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(CC3)(O)	C(CC[5]H)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CC3)(O)	C(CC[5]H)(CH3)(CCO)(H)	O(CCC)	118.4425	0.050	2	118.4425	0.003	2	119.9815	2.333	6	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[5]H)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[5]H)(CH3)(CCO)(H)	O(CCC)	122.0640	0.000	1	122.0640	0.000	1	119.9815	2.333	6	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CN[5]O)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CN[5]O)(CH3)(CCO)(H)	O(CCC)	120.0720	0.000	1	120.0720	0.000	1	119.9815	2.333	6	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]O)(CCHH)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]O)(CCHH)(CCO)(H)	O(CCC)	119.3920	0.000	1	119.3920	0.000	1	119.9815	2.333	6	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(CC[3]HH)(CCCH)(O)	C(CC[5]H)(CH3)(CCO)(H)	O(CCC)	C(CC[3]HH)(CCCH)(O)	C(CC[5]H)(CH3)(CCO)(H)	O(CCC)	121.4760	0.000	1	121.4760	0.000	1	119.9815	2.333	6	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCCH)(O)	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	O(CCC)	C(CC[6a]CH)(CCCH)(O)	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	O(CCC)	120.2230	0.793	2	120.2230	0.629	2	121.5893	2.038	8	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	O(CCC)	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	O(CCC)	122.1070	0.000	1	122.1070	0.000	1	121.5893	2.038	8	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	O(CCC)	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	O(CCC)	121.9700	0.000	1	121.9700	0.000	1	121.5893	2.038	8	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	O(CCC)	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	O(CCC)	120.3550	0.000	1	120.3550	0.000	1	121.5893	2.038	8	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	O(CCC)	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	O(CCC)	124.3990	0.000	1	124.3990	0.000	1	121.5893	2.038	8	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)2(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	O(CCC)	C(CC[6a]CH)2(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	O(CCC)	121.7185	0.202	2	121.7185	0.041	2	121.5893	2.038	8	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(CH3)(O)	C(C[6a]C[6a]2)(NCHH)(CCO)(H)	O(CCC)	C(CC[6a]HN)(CH3)(O)	C(C[6a]C[6a]2)(NCHH)(CCO)(H)	O(CCC)	120.1650	0.000	1	120.1650	0.000	1	120.1650	0.000	1	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:P-4:C-3:H-1:	C-3:	C(CC[6a]HP)(CH3)(O)	C(C[6a]C[6,6a]C[6a])(PO3)(CCO)(H)	O(CCC)	C(CC[6a]HP)(CH3)(O)	C(C[6a]C[6,6a]C[6a])(PO3)(CCO)(H)	O(CCC)	122.1440	0.000	1	122.1440	0.000	1	122.1440	0.000	1	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	O(CCC)	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	O(CCC)	118.2790	0.000	1	118.2790	0.000	1	118.2790	0.000	1	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C-4:C-4:O-1:	S-3:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHS)(O)	C(SC[6a]O)(CCCH)(CCO)(H)	O(CCC)	C(CCCH)(CCHS)(O)	C(SC[6a]O)(CCCH)(CCO)(H)	O(CCC)	118.6270	0.000	1	118.6270	0.000	1	118.6270	0.000	1	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C[3]-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	O(CC[3]C)	121.4125	0.124	2	121.4125	0.015	2	121.4125	0.015	2	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C[5,6,6]-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	C(CC[5,6,6]O)(CH3)(CCH)(H)	O(CC[5,6,6]C)	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	C(CC[5,6,6]O)(CH3)(CCH)(H)	O(CC[5,6,6]C)	118.0450	0.000	1	118.0450	0.000	1	118.0450	0.000	1	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5]O)(CH3)(CCH)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5]O)(CH3)(CCH)(H)	O(CC[5]C)	119.6160	0.000	1	119.6160	0.000	1	119.9770	0.748	14	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[5]C[5]2O)(CCCH)(O)	C(CC[5]O)(CH3)(CCH)(H)	O(CC[5]C)	C(C[5]C[5]2O)(CCCH)(O)	C(CC[5]O)(CH3)(CCH)(H)	O(CC[5]C)	120.0048	0.894	13	120.0048	0.798	13	119.9770	0.748	14	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]N[6]C)(CCCH)(O)	C(CC[6]O)(CH3)(COO)(H)	O(CC[6]C)	C(C[6]C[5a,6]N[6]C)(CCCH)(O)	C(CC[6]O)(CH3)(COO)(H)	O(CC[6]C)	122.1030	0.000	1	122.1030	0.000	1	122.1030	0.000	1	120.4019	2.051	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:2:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:C-2:	C-3:	C(CC[6a]CC)(CH3)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	O(CCC)	C(CC[6a]CC)(CH3)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	O(CCC)	119.7330	0.000	1	119.7330	0.000	1	118.7777	1.873	7	118.3520	2.485	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:2:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:C-2:	C-3:	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	O(CCC)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	O(CCC)	119.3780	0.328	2	119.3780	0.108	2	118.7777	1.873	7	118.3520	2.485	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:2:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:C-2:	C-3:	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	O(CCC)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	O(CCC)	118.2387	1.667	4	118.2387	2.778	4	118.7777	1.873	7	118.3520	2.485	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:2:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	O(CCC)	C(CC[6a]CO)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	O(CCC)	119.4430	0.000	1	119.4430	0.000	1	119.0605	0.293	2	118.3520	2.485	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:2:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	O(CCC)	C(CC[6a]CO)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	O(CCC)	118.6780	0.000	1	118.6780	0.000	1	119.0605	0.293	2	118.3520	2.485	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:2:	3:	C[6]-4:C-4:O-1:	C-3:C-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]C)(CCCO)(O)	C(CC[6]O)(CH3)(COO)(OH)	O(CC[6]C)	C(C[6]C[5,6]C[6]C)(CCCO)(O)	C(CC[6]O)(CH3)(COO)(OH)	O(CC[6]C)	115.3240	0.000	1	115.3240	0.000	1	116.1535	1.376	2	118.3520	2.485	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:2:	3:	C[6]-4:C-4:O-1:	C-3:C-4:C-3:O-2:	C-3:	C(C[6]C[6]2C)(CCCO)(O)	C(CC[6]O)(CH3)(COO)(OH)	O(CC[6]C)	C(C[6]C[6]2C)(CCCO)(O)	C(CC[6]O)(CH3)(COO)(OH)	O(CC[6]C)	116.9830	0.000	1	116.9830	0.000	1	116.1535	1.376	2	118.3520	2.485	11	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:3:	3:	C-4:C-4:O-1:	C-3:C-4:C-3:C-3:	C-3:	C(CC3)(CH3)(O)	C(CC[6a]O)(CH3)(CCO)2	O(CCC)	C(CC3)(CH3)(O)	C(CC[6a]O)(CH3)(CCO)2	O(CCC)	119.5185	0.364	2	119.5185	0.133	2	119.5185	0.133	2	120.5983	1.806	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:3:	3:	C-4:C-4:O-1:	C[5a]-3:C-4:C-3:C-3:	C-3:	C(CC[5a]CC)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	O(CCC)	C(CC[5a]CC)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	O(CCC)	118.5780	0.000	1	118.5780	0.000	1	118.5780	0.000	1	120.5983	1.806	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:3:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	O(CCC)	C(CC[6a]CC)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	O(CCC)	122.0200	0.000	1	122.0200	0.000	1	121.7530	0.058	3	120.5983	1.806	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:3:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	O(CCC)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	O(CCC)	121.6195	0.091	2	121.6195	0.008	2	121.7530	0.058	3	120.5983	1.806	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:3:3:	3:	C-4:C-4:O-1:	N-3:C-4:C-3:C-3:	C-3:	C(CCCN)(CH3)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	O(CCC)	C(CCCN)(CH3)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	O(CCC)	120.9560	1.314	2	120.9560	1.726	2	120.9560	1.726	2	120.5983	1.806	8	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[3,6]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C(CC[3,6]O)(CCHH)(CH3)(H)	O(CC[3,6]C)	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C(CC[3,6]O)(CCHH)(CH3)(H)	O(CC[3,6]C)	120.0100	0.000	1	120.0100	0.000	1	120.0100	0.000	1	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[3]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[3]C[3]O[3]C)(CCCH)(O)	C(CC[3]O)(CCHO)(CH3)(H)	O(CC[3]C)	C(C[3]C[3]O[3]C)(CCCH)(O)	C(CC[3]O)(CCHO)(CH3)(H)	O(CC[3]C)	121.9680	0.000	1	121.9680	0.000	1	121.9680	0.000	1	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[5,5]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	C(CC[5,5]O)(CCHH)(CH3)(H)	O(CC[5,5]C)	C(C[5,5]C[3x5,6]C[5]2)(CCCH)(O)	C(CC[5,5]O)(CCHH)(CH3)(H)	O(CC[5,5]C)	119.8240	0.888	2	119.8240	0.789	2	120.3990	1.386	3	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[5,5]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	O(CC[5,5]C)	C(C[5,5]C[5,5]C[5]2)(CCCH)(O)	C(CC[5,5]O)(CC[3]HH)(CH3)(H)	O(CC[5,5]C)	121.5490	0.000	1	121.5490	0.000	1	120.3990	1.386	3	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[5,6]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C(CC[5,6]O)(CCHH)2(H)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C(CC[5,6]O)(CCHH)2(H)	O(CC[5,6]C)	122.4050	0.000	1	122.4050	0.000	1	120.9419	1.630	9	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[5,6]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(O)	C(CC[5,6]O)(CC[3]HH)(CH3)(H)	O(CC[5,6]C)	121.0891	0.868	7	121.0891	0.754	7	120.9419	1.630	9	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[5,6]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	C(CC[5,6]O)(CH3)2(H)	O(CC[5,6]C)	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	C(CC[5,6]O)(CH3)2(H)	O(CC[5,6]C)	118.4480	0.000	1	118.4480	0.000	1	120.9419	1.630	9	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	C(CC[5]O)(CCHH)(CH3)(H)	O(CC[5]C)	C(C[5]C[5,5,6,6]C[5]H)(CCCH)(O)	C(CC[5]O)(CCHH)(CH3)(H)	O(CC[5]C)	121.4540	0.000	1	121.4540	0.000	1	121.3382	1.458	6	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5,6]C[5]C)(CCCH)(O)	C(CC[5]O)(CCHH)2(H)	O(CC[5]C)	C(C[5]C[5,6]C[5]C)(CCCH)(O)	C(CC[5]O)(CCHH)2(H)	O(CC[5]C)	120.9250	0.000	1	120.9250	0.000	1	121.3382	1.458	6	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5]O)(CCHH)2(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5]O)(CCHH)2(H)	O(CC[5]C)	119.3220	0.000	1	119.3220	0.000	1	121.3382	1.458	6	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5]O)(CH3)2(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5]O)(CH3)2(H)	O(CC[5]C)	122.4820	0.649	2	122.4820	0.421	2	121.3382	1.458	6	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5]O[5]O)(CCCH)(O)	C(CC[5]O)(CH3)2(H)	O(CC[5]C)	C(C[5]C[5]O[5]O)(CCCH)(O)	C(CC[5]O)(CH3)2(H)	O(CC[5]C)	121.3640	0.000	1	121.3640	0.000	1	121.3382	1.458	6	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[6,6]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	C(CC[6,6]O)(CCHH)(CH3)(H)	O(CC[6,6]C)	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	C(CC[6,6]O)(CCHH)(CH3)(H)	O(CC[6,6]C)	120.1060	0.663	2	120.1060	0.440	2	120.2851	0.165	7	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[6,6]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	C(CC[6,6]O)(CH3)2(H)	O(CC[6,6]C)	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	C(CC[6,6]O)(CH3)2(H)	O(CC[6,6]C)	120.5080	0.000	1	120.5080	0.000	1	120.2851	0.165	7	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[6,6]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C(CC[6,6]O)(CCHH)(CH3)(H)	O(CC[6,6]C)	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C(CC[6,6]O)(CCHH)(CH3)(H)	O(CC[6,6]C)	120.6470	0.000	2	120.6470	0.000	2	120.2851	0.165	7	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[6,6]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C(CC[6,6]O)(CH3)2(H)	O(CC[6,6]C)	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C(CC[6,6]O)(CH3)2(H)	O(CC[6,6]C)	119.9910	0.048	2	119.9910	0.002	2	120.2851	0.165	7	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6]C[6]2C)(CCCH)(O)	C(CC[6]O)(CHHO)(CH3)(H)	O(CC[6]C)	C(C[6]C[6]2C)(CCCH)(O)	C(CC[6]O)(CHHO)(CH3)(H)	O(CC[6]C)	118.9850	0.000	1	118.9850	0.000	1	119.2725	0.165	2	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:1:	3:	C[6]-4:C-4:O-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6]C[6]2H)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCCH)(O)	C(CC[6]O)(CCHH)(CH3)(H)	O(CC[6]C)	119.5600	0.000	1	119.5600	0.000	1	119.2725	0.165	2	120.6973	1.245	29	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:2:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:O-2:	C-3:	C(C[5]C[5,5,6,6]C[5]H)(CCCO)(O)	C(CC[5]O)(CCHH)(CH3)(OH)	O(CC[5]C)	C(C[5]C[5,5,6,6]C[5]H)(CCCO)(O)	C(CC[5]O)(CCHH)(CH3)(OH)	O(CC[5]C)	119.5805	0.129	2	119.5805	0.017	2	120.0157	0.576	3	120.0157	0.576	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:2:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:O-2:	C-3:	C(C[5]C[5]2H)(CCCO)(O)	C(CC[5]O)(CCCH)(CCHH)(OH)	O(CC[5]C)	C(C[5]C[5]2H)(CCCO)(O)	C(CC[5]O)(CCCH)(CCHH)(OH)	O(CC[5]C)	120.8860	0.000	1	120.8860	0.000	1	120.0157	0.576	3	120.0157	0.576	3	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:3:	3:	C-4:C-4:O-1:	C[5,6]-3:C-4:C-4:C-3:	C-3:	C(CC[5,6]CC)(CC[5]CC)(O)	C(C[5,6]C[5,5,6]C[5,6])(CH3)2(CCO)	O(CCC)	C(CC[5,6]CC)(CC[5]CC)(O)	C(C[5,6]C[5,5,6]C[5,6])(CH3)2(CCO)	O(CCC)	119.7940	0.000	1	119.7940	0.000	1	119.7940	0.000	1	119.1860	1.201	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:3:	3:	C-4:C-4:O-1:	C[5]-3:C-4:C-4:C-3:	C-3:	C(CC[5,6]CC)(CC[5]CC)(O)	C(C[5]C[5,5,6]C[5])(CH3)2(CCO)	O(CCC)	C(CC[5,6]CC)(CC[5]CC)(O)	C(C[5]C[5,5,6]C[5])(CH3)2(CCO)	O(CCC)	117.7520	0.000	1	117.7520	0.000	1	117.9675	0.093	2	119.1860	1.201	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:3:	3:	C-4:C-4:O-1:	C[5]-3:C-4:C-4:C-3:	C-3:	C(CC[5a]CC)(CC[5]CC)(O)	C(C[5]C[5]2)(CH3)2(CCO)	O(CCC)	C(CC[5a]CC)(CC[5]CC)(O)	C(C[5]C[5]2)(CH3)2(CCO)	O(CCC)	118.1830	0.000	1	118.1830	0.000	1	117.9675	0.093	2	119.1860	1.201	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:3:	3:	C-4:C-4:O-1:	C[5a]-3:C-4:C-4:C-3:	C-3:	C(CC[5a]CC)(CC[5]CC)(O)	C(C[5a]C[5a]2)(CH3)2(CCO)	O(CCC)	C(CC[5a]CC)(CC[5]CC)(O)	C(C[5a]C[5a]2)(CH3)2(CCO)	O(CCC)	119.4540	0.000	1	119.4540	0.000	1	119.9273	0.241	4	119.1860	1.201	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:3:	3:	C-4:C-4:O-1:	C[5a]-3:C-4:C-4:C-3:	C-3:	C(CC[5a]CC)(CH3)(O)	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	O(CCC)	C(CC[5a]CC)(CH3)(O)	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	O(CCC)	120.0850	0.460	3	120.0850	0.212	3	119.9273	0.241	4	119.1860	1.201	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:3:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	O(CCC)	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	O(CCC)	122.2080	0.000	1	122.2080	0.000	1	118.9990	0.757	23	119.1860	1.201	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:3:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	O(CCC)	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	O(CCC)	117.9490	0.000	1	117.9490	0.000	1	118.9990	0.757	23	119.1860	1.201	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:3:	3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)2(CCO)	O(CCC)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)2(CCO)	O(CCC)	118.8962	0.501	21	118.8962	0.251	21	118.9990	0.757	23	119.1860	1.201	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:3:	3:	C-4:C-4:O-1:	N-3:C-4:C-4:C-3:	C-3:	C(CCCN)(CH3)(O)	C(NC[6a]H)(CH3)2(CCO)	O(CCC)	C(CCCN)(CH3)(O)	C(NC[6a]H)(CH3)2(CCO)	O(CCC)	122.0520	0.167	2	122.0520	0.028	2	122.0520	0.028	2	119.1860	1.201	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:3:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:C-3:	C-3:	C(C[5]C[5]2C)(CC3)(O)	C(CC[5]O)(CCHH)2(COO)	O(CC[5]C)	C(C[5]C[5]2C)(CC3)(O)	C(CC[5]O)(CCHH)2(COO)	O(CC[5]C)	118.5445	0.199	4	118.5445	0.040	4	118.5445	0.040	4	119.1860	1.201	36	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[3]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[3]C[3]2H)(CC3)(O)	C(CC[3]O)(CH3)3	O(CC[3]C)	C(C[3]C[3]2H)(CC3)(O)	C(CC[3]O)(CH3)3	O(CC[3]C)	123.1510	0.000	1	123.1510	0.000	1	123.1070	0.004	2	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[3]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[3]C[3]N[3]H)(CC3)(O)	C(CC[3]O)(CH3)3	O(CC[3]C)	C(C[3]C[3]N[3]H)(CC3)(O)	C(CC[3]O)(CH3)3	O(CC[3]C)	123.0630	0.000	1	123.0630	0.000	1	123.1070	0.004	2	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[4]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[4]C[4]N[4]H)(CC3)(O)	C(CC[4]O)(CH3)3	O(CC[4]C)	C(C[4]C[4]N[4]H)(CC3)(O)	C(CC[4]O)(CH3)3	O(CC[4]C)	122.4450	0.000	1	122.4450	0.000	1	122.4450	0.000	1	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5,6a]2C)(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	C(C[5]C[5,6a]2C)(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	117.8585	0.309	2	117.8585	0.095	2	119.2442	2.133	9	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5,6a]2O)(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	C(C[5]C[5,6a]2O)(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	121.1730	0.000	1	121.1730	0.000	1	119.2442	2.133	9	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5]2C)(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	C(C[5]C[5]2C)(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	120.2100	0.000	1	120.2100	0.000	1	119.2442	2.133	9	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5]2Fe)(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	C(C[5]C[5]2Fe)(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	119.3730	0.000	1	119.3730	0.000	1	119.2442	2.133	9	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5]2H)(CC3)(O)	C(CC[5]O)(CCHO)(CH3)2	O(CC[5]C)	C(C[5]C[5]2H)(CC3)(O)	C(CC[5]O)(CCHO)(CH3)2	O(CC[5]C)	117.8245	0.592	2	117.8245	0.350	2	119.2442	2.133	9	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[5]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5]P[5]Fe)(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	C(C[5]C[5]P[5]Fe)(CC3)(O)	C(CC[5]O)(CH3)3	O(CC[5]C)	120.5380	0.854	2	120.5380	0.730	2	119.2442	2.133	9	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[6]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]C[6]2H)(CC3)(O)	C(CC[6]O)(CCHO)(CH3)2	O(CC[6]C)	C(C[6]C[6]2H)(CC3)(O)	C(CC[6]O)(CCHO)(CH3)2	O(CC[6]C)	117.7520	0.000	1	117.7520	0.000	1	119.9507	6.109	3	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[6]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]C[6]2H)(CC3)(O)	C(CC[6]O)(CH3)3	O(CC[6]C)	C(C[6]C[6]2H)(CC3)(O)	C(CC[6]O)(CH3)3	O(CC[6]C)	122.6260	0.000	1	122.6260	0.000	1	119.9507	6.109	3	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	C[6]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]S[6]2H)(CC3)(O)	C(CC[6]O)(CCHH)(CH3)2	O(CC[6]C)	C(C[6]S[6]2H)(CC3)(O)	C(CC[6]O)(CCHH)(CH3)2	O(CC[6]C)	119.4740	0.000	1	119.4740	0.000	1	119.9507	6.109	3	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	3:4:4:4:	3:	Si[6]-4:C-4:O-1:	C-3:C-4:C-4:C-4:	C-3:	C(Si[6]Si[6]2Si)(CC3)(O)	C(CSi[6]O)(CH3)3	O(CSi[6]C)	C(Si[6]Si[6]2Si)(CC3)(O)	C(CSi[6]O)(CH3)3	O(CSi[6]C)	120.2110	0.000	1	120.2110	0.000	1	120.2110	0.000	1	120.1200	3.969	16	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(CC3)(O)	C(CC[6a]HH)(CCO)(Br)(H)	O(CCC)	C(CBrCH)(CC3)(O)	C(CC[6a]HH)(CCO)(Br)(H)	O(CCC)	119.3120	0.000	1	119.3120	0.000	1	120.2416	3.162	8	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(CCHH)(O)	C(CBrCH)(CCO)(Br)(H)	O(CCC)	C(CBrCH)(CCHH)(O)	C(CBrCH)(CCO)(Br)(H)	O(CCC)	118.5570	0.000	1	118.5570	0.000	1	120.2416	3.162	8	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)2(O)	C(CC3)(CCO)(Br)(H)	O(CCC)	C(CBrCH)2(O)	C(CC3)(CCO)(Br)(H)	O(CCC)	121.8692	0.206	4	121.8692	0.042	4	120.2416	3.162	8	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CC[5]HH)(CBrCH)(O)	C(CCCH)(CCO)(Br)(H)	O(CCC)	C(CC[5]HH)(CBrCH)(O)	C(CCCH)(CCO)(Br)(H)	O(CCC)	118.2935	0.344	2	118.2935	0.119	2	120.2416	3.162	8	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(CCHH)(O)	C(CCFF)(CCO)(Cl)(H)	O(CCC)	C(CClCH)(CCHH)(O)	C(CCFF)(CCO)(Cl)(H)	O(CCC)	120.3950	0.057	2	120.3950	0.003	2	120.3885	0.310	4	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(CCHH)(O)	C(CCHH)(CCO)(Cl)(H)	O(CCC)	C(CClCH)(CCHH)(O)	C(CCHH)(CCO)(Cl)(H)	O(CCC)	120.3820	0.963	2	120.3820	0.928	2	120.3885	0.310	4	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:D-1:H-1:	C-3:	C(CCDH)(CCFF)(O)	C(CCHH)(CCO)(D)(H)	O(CCC)	C(CCDH)(CCFF)(O)	C(CCHH)(CCO)(D)(H)	O(CCC)	124.3350	0.000	1	124.3350	0.000	1	124.3350	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCDH)(CCFF)(O)	C(CCHO)(CCO)(F)2	O(CCC)	C(CCDH)(CCFF)(O)	C(CCHO)(CCO)(F)2	O(CCC)	116.0010	0.000	1	116.0010	0.000	1	117.2327	3.842	7	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CC3)(O)	C(CCOO)(CCO)(F)2	O(CCC)	C(CCFF)(CC3)(O)	C(CCOO)(CCO)(F)2	O(CCC)	113.6810	0.000	1	113.6810	0.000	1	117.2327	3.842	7	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CCHH)(O)	C(CCHO)(CCO)(F)2	O(CCC)	C(CCFF)(CCHH)(O)	C(CCHO)(CCO)(F)2	O(CCC)	116.5680	0.000	1	116.5680	0.000	1	117.2327	3.842	7	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CCHO)(O)	C(CCHO)(CCO)(F)2	O(CCC)	C(CCFF)(CCHO)(O)	C(CCHO)(CCO)(F)2	O(CCC)	118.7870	0.554	3	118.7870	0.307	3	117.2327	3.842	7	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CCHO)(O)	C(CC[6a]HO)(CCO)(F)2	O(CCC)	C(CCFF)(CCHO)(O)	C(CC[6a]HO)(CCO)(F)2	O(CCC)	118.0180	0.000	1	118.0180	0.000	1	117.2327	3.842	7	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(CC3)(O)	C(CC[6a]HN)(CCO)(F)(H)	O(CCC)	C(CCFH)(CC3)(O)	C(CC[6a]HN)(CCO)(F)(H)	O(CCC)	117.4700	0.217	3	117.4700	0.047	3	117.5185	0.065	6	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(CCHH)(O)	C(CCFF)(CCO)(F)(H)	O(CCC)	C(CCFH)(CCHH)(O)	C(CCFF)(CCO)(F)(H)	O(CCC)	117.5670	0.328	3	117.5670	0.107	3	117.5185	0.065	6	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CBrCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CBrCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	122.5680	0.000	1	122.5680	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CCCH)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	120.9073	0.329	3	120.9073	0.108	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	120.7689	0.908	18	120.7689	0.825	18	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CCHO)(CCO)(H)2	O(CCC)	C(CCCH)(CCHH)(O)	C(CCHO)(CCO)(H)2	O(CCC)	119.9110	2.500	3	119.9110	6.252	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[5,5,6]CH)(CCO)(H)2	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[5,5,6]CH)(CCO)(H)2	O(CCC)	119.7990	0.000	1	119.7990	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	122.9927	1.007	3	122.9927	1.015	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	120.8990	0.000	1	120.8990	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CCCH)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	121.6102	1.571	4	121.6102	2.467	4	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCO)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCCO)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	122.1622	0.782	9	122.1622	0.611	9	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCO)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	C(CCCO)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	120.9540	0.000	1	120.9540	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCO)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	C(CCCO)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	122.3140	0.000	1	122.3140	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCO)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CCCO)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	123.5280	0.687	2	123.5280	0.472	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCS)(CCHH)(O)	C(CCHO)(CCO)(H)2	O(CCC)	C(CCCS)(CCHH)(O)	C(CCHO)(CCO)(H)2	O(CCC)	122.1160	0.000	1	122.1160	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCFF)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCFF)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	125.6520	0.000	1	125.6520	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCFH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCFH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	123.8683	0.225	3	123.8683	0.051	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CC3)(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CCHH)(CC3)(O)	C(CCCH)(CCO)(H)2	O(CCC)	121.1220	0.738	2	121.1220	0.545	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	O(CCC)	120.9294	0.576	8	120.9294	0.332	8	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CC3)(O)	C(CCHO)(CCO)(H)2	O(CCC)	C(CCHH)(CC3)(O)	C(CCHO)(CCO)(H)2	O(CCC)	119.9024	0.500	8	119.9024	0.250	8	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CC3)(O)	C(CC[5]C[6]H)(CCO)(H)2	O(CCC)	C(CCHH)(CC3)(O)	C(CC[5]C[6]H)(CCO)(H)2	O(CCC)	120.6030	0.000	1	120.6030	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CC3)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CCHH)(CC3)(O)	C(CH3)(CCO)(H)2	O(CCC)	120.7190	0.000	2	120.7190	0.000	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHN)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)(CCHN)(O)	C(CCHH)(CCO)(H)2	O(CCC)	122.1290	0.000	1	122.1290	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CC3)(CCO)(H)2	O(CCC)	C(CCHH)(CCHO)(O)	C(CC3)(CCO)(H)2	O(CCC)	126.0680	0.000	1	126.0680	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CCHH)(CCHO)(O)	C(CCCH)(CCO)(H)2	O(CCC)	121.1330	0.000	1	121.1330	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(H)2	O(CCC)	121.9007	0.776	6	121.9007	0.602	6	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(H)2	O(CCC)	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(H)2	O(CCC)	121.8777	1.483	4	121.8777	2.198	4	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCHS)(CCO)(H)2	O(CCC)	C(CCHH)(CCHO)(O)	C(CCHS)(CCO)(H)2	O(CCC)	122.2575	0.940	2	122.2575	0.883	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCOO)(CCO)(H)2	O(CCC)	C(CCHH)(CCHO)(O)	C(CCOO)(CCO)(H)2	O(CCC)	121.7560	0.000	1	121.7560	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CC[3]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CCHO)(O)	C(CC[3]HH)(CCO)(H)2	O(CCC)	123.2790	0.000	1	123.2790	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CC[5]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CCHO)(O)	C(CC[5]CH)(CCO)(H)2	O(CCC)	123.2175	1.817	2	123.2175	3.300	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	121.8353	0.632	3	121.8353	0.399	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CC[6a]HO)(CCO)(H)2	O(CCC)	C(CCHH)(CCHO)(O)	C(CC[6a]HO)(CCO)(H)2	O(CCC)	121.3730	1.027	3	121.3730	1.056	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCl3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	C(CCHH)(CCl3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	124.0465	0.551	2	124.0465	0.303	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CF3)(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CF3)(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	124.8000	0.000	1	124.8000	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC3)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC3)(CCO)(H)2	O(CCC)	123.6520	0.000	1	123.6520	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CCCH)(CCO)(H)2	O(CCC)	121.7523	1.791	6	121.7523	3.206	6	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CCCN)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CCCN)(CCO)(H)2	O(CCC)	122.7078	0.995	5	122.7078	0.990	5	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CCCO)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CCCO)(CCO)(H)2	O(CCC)	121.9104	0.394	7	121.9104	0.155	7	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	O(CCC)	120.4732	6.331	32	120.4732	40.076	32	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CCHN)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CCHN)(CCO)(H)2	O(CCC)	120.9940	0.000	1	120.9940	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CCHO)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CCHO)(CCO)(H)2	O(CCC)	121.2160	1.124	3	121.2160	1.264	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CCHP)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CCHP)(CCO)(H)2	O(CCC)	121.4120	1.553	3	121.4120	2.412	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[3]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[3]HH)(CCO)(H)2	O(CCC)	122.6430	0.000	1	122.6430	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[3]HO)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[3]HO)(CCO)(H)2	O(CCC)	122.1800	0.150	2	122.1800	0.022	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[4]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[4]HH)(CCO)(H)2	O(CCC)	121.6248	1.165	4	121.6248	1.358	4	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[4]HO)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[4]HO)(CCO)(H)2	O(CCC)	120.9625	0.138	2	120.9625	0.019	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[5]2H)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[5]2H)(CCO)(H)2	O(CCC)	123.2970	0.000	1	123.2970	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[5]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[5]CH)(CCO)(H)2	O(CCC)	121.6900	0.165	3	121.6900	0.027	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[5]C[6]H)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[5]C[6]H)(CCO)(H)2	O(CCC)	122.3790	0.267	2	122.3790	0.071	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	121.7396	0.583	18	121.7396	0.340	18	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[5]HO)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[5]HO)(CCO)(H)2	O(CCC)	121.9630	0.000	1	121.9630	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[5a]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[5a]HH)(CCO)(H)2	O(CCC)	122.1485	0.297	4	122.1485	0.088	4	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6]2H)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6]2H)(CCO)(H)2	O(CCC)	123.1820	0.420	2	123.1820	0.176	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	122.1863	0.300	8	122.1863	0.090	8	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6]HO)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6]HO)(CCO)(H)2	O(CCC)	121.7043	0.907	7	121.7043	0.822	7	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6]PdH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6]PdH)(CCO)(H)2	O(CCC)	122.0830	0.000	1	122.0830	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6a]2C)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6a]2C)(CCO)(H)2	O(CCC)	119.4780	0.000	1	119.4780	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6a]2O)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6a]2O)(CCO)(H)2	O(CCC)	122.6570	0.000	1	122.6570	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	122.2967	0.788	6	122.2967	0.621	6	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6a]CO)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6a]CO)(CCO)(H)2	O(CCC)	121.4092	0.354	5	121.4092	0.125	5	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	121.4194	0.903	9	121.4194	0.816	9	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6a]C[6]H)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6a]C[6]H)(CCO)(H)2	O(CCC)	122.8070	0.000	1	122.8070	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	121.5875	0.560	12	121.5875	0.314	12	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6a]HN)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6a]HN)(CCO)(H)2	O(CCC)	122.1753	0.723	3	122.1753	0.522	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6a]HP)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6a]HP)(CCO)(H)2	O(CCC)	121.3081	0.859	7	121.3081	0.738	7	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CC[6a]OP)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CC[6a]OP)(CCO)(H)2	O(CCC)	123.0740	0.000	2	123.0740	0.000	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CGeCC)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CGeCC)(CCO)(H)2	O(CCC)	121.3370	0.000	1	121.3370	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CGe[4]CC)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CGe[4]CC)(CCO)(H)2	O(CCC)	120.3540	0.000	1	120.3540	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CH3)(CCO)(H)2	O(CCC)	122.3820	1.418	12	122.3820	2.010	12	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CHHN)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CHHN)(CCO)(H)2	O(CCC)	121.1845	0.483	2	121.1845	0.233	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CHHO)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CHHO)(CCO)(H)2	O(CCC)	122.7040	0.000	1	122.7040	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CHHS)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CHHS)(CCO)(H)2	O(CCC)	121.9120	0.701	2	121.9120	0.492	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CHPP)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CHPP)(CCO)(H)2	O(CCC)	121.8135	0.276	2	121.8135	0.076	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CN[5]HH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CN[5]HH)(CCO)(H)2	O(CCC)	121.7815	0.172	2	121.7815	0.030	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CN[5a]CC)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CN[5a]CC)(CCO)(H)2	O(CCC)	123.1505	0.466	2	123.1505	0.217	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(O)	C(CN[5a]CH)(CCO)(H)2	O(CCC)	C(CCHH)(CH3)(O)	C(CN[5a]CH)(CCO)(H)2	O(CCC)	122.0220	0.363	2	122.0220	0.132	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHHO)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)(CHHO)(O)	C(CCHH)(CCO)(H)2	O(CCC)	122.5190	1.608	2	122.5190	2.586	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHHO)(O)	C(CCHO)(CCO)(H)2	O(CCC)	C(CCHH)(CHHO)(O)	C(CCHO)(CCO)(H)2	O(CCC)	123.8895	1.595	2	123.8895	2.543	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHHO)(O)	C(CC[6a]CC)(CCO)(H)2	O(CCC)	C(CCHH)(CHHO)(O)	C(CC[6a]CC)(CCO)(H)2	O(CCC)	122.8610	0.000	1	122.8610	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHHO)(O)	C(CC[6a]HO)(CCO)(H)2	O(CCC)	C(CCHH)(CHHO)(O)	C(CC[6a]HO)(CCO)(H)2	O(CCC)	124.2175	0.350	2	124.2175	0.123	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHOO)(O)	C(CCHN)(CCO)(H)2	O(CCC)	C(CCHH)(CHOO)(O)	C(CCHN)(CCO)(H)2	O(CCC)	121.0580	0.000	1	121.0580	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHOO)(O)	C(CC[5]HO)(CCO)(H)2	O(CCC)	C(CCHH)(CHOO)(O)	C(CC[5]HO)(CCO)(H)2	O(CCC)	123.7400	0.000	1	123.7400	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC3)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC3)(CCO)(H)2	O(CCC)	121.5590	0.260	2	121.5590	0.068	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	O(CCC)	121.5600	1.000	11	121.5600	1.000	11	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CCCN)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CCCN)(CCO)(H)2	O(CCC)	121.6633	1.465	4	121.6633	2.146	4	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CCCO)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CCCO)(CCO)(H)2	O(CCC)	120.5893	1.618	3	120.5893	2.618	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	O(CCC)	121.2785	0.985	64	121.2785	0.969	64	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CCHO)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CCHO)(CCO)(H)2	O(CCC)	121.6620	0.629	5	121.6620	0.396	5	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CCHS)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CCHS)(CCO)(H)2	O(CCC)	120.6600	0.000	1	120.6600	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CCHW)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CCHW)(CCO)(H)2	O(CCC)	121.1710	0.000	1	121.1710	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[5]CH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[5]CH)(CCO)(H)2	O(CCC)	122.1825	0.716	2	122.1825	0.513	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[5]CO)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[5]CO)(CCO)(H)2	O(CCC)	120.9200	0.000	1	120.9200	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	120.9638	1.098	12	120.9638	1.206	12	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[5a]CH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[5a]CH)(CCO)(H)2	O(CCC)	120.8593	1.136	3	120.8593	1.290	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[5a]C[6a]H)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[5a]C[6a]H)(CCO)(H)2	O(CCC)	119.9565	1.771	2	119.9565	3.138	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[5a]HH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[5a]HH)(CCO)(H)2	O(CCC)	121.4190	1.008	3	121.4190	1.015	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	O(CCC)	121.4722	1.947	5	121.4722	3.790	5	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	120.8908	0.707	5	120.8908	0.501	5	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[6a]CC)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[6a]CC)(CCO)(H)2	O(CCC)	122.1400	0.000	1	122.1400	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	120.9710	0.239	3	120.9710	0.057	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	121.3492	1.050	8	121.3492	1.102	8	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[6a]HN)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[6a]HN)(CCO)(H)2	O(CCC)	119.2220	0.000	1	119.2220	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CC[6a]HO)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CC[6a]HO)(CCO)(H)2	O(CCC)	121.6480	0.605	3	121.6480	0.366	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CClCH)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CClCH)(CCO)(H)2	O(CCC)	121.0900	0.000	1	121.0900	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CH3)(CCO)(H)2	O(CCC)	121.6566	1.261	18	121.6566	1.590	18	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CHHN)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CHHN)(CCO)(H)2	O(CCC)	120.6620	0.000	1	120.6620	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(O)	C(CHHO)(CCO)(H)2	O(CCC)	C(CCHH)2(O)	C(CHHO)(CCO)(H)2	O(CCC)	121.0820	0.000	1	121.0820	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5,5,6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[5,5,6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	122.2340	0.000	1	122.2340	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]CH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	C(CC[5,6]CH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	118.3230	0.000	1	118.3230	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[5,6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	120.1180	0.000	1	120.1180	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]BrH)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CC[5]BrH)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	121.7085	0.319	2	121.7085	0.102	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]CH)(CCHH)(O)	C(CC3)(CCO)(H)2	O(CCC)	C(CC[5]CH)(CCHH)(O)	C(CC3)(CCO)(H)2	O(CCC)	121.1200	0.000	1	121.1200	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]CH)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CC[5]CH)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	120.1720	0.000	1	120.1720	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]CH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[5]CH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	120.3450	0.000	1	120.3450	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]CH)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CC[5]CH)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	120.8780	0.000	1	120.8780	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	121.7602	0.963	4	121.7602	0.926	4	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	121.1219	1.053	9	121.1219	1.109	9	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(CC[5]CH)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(CC[5]CH)(CCO)(H)2	O(CCC)	120.8360	0.000	1	120.8360	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	O(CCC)	121.1033	0.723	3	121.1033	0.523	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	122.6740	0.000	1	122.6740	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	121.8580	0.000	1	121.8580	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5a]CC)(CCHH)(O)	C(CN[5]HH)(CCO)(H)2	O(CCC)	C(CC[5a]CC)(CCHH)(O)	C(CN[5]HH)(CCO)(H)2	O(CCC)	122.3390	0.000	1	122.3390	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CCHH)(O)	C(CC3)(CCO)(H)2	O(CCC)	C(CC[5a]HH)(CCHH)(O)	C(CC3)(CCO)(H)2	O(CCC)	121.1520	0.000	1	121.1520	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]CH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[6]CH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	120.9378	0.879	5	120.9378	0.773	5	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]CH)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CC[6]CH)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	120.9010	0.000	1	120.9010	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	121.6680	0.000	1	121.6680	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	122.5770	1.204	3	122.5770	1.450	3	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	122.4090	0.000	1	122.4090	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(CC[6a]HO)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(CC[6a]HO)(CCO)(H)2	O(CCC)	123.4580	0.636	2	123.4580	0.405	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	121.9220	0.000	1	121.9220	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]2C)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CC[6a]2C)(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	121.2280	0.000	1	121.2280	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]2C[5])(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	C(CC[6a]2C[5])(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	119.3470	0.000	1	119.3470	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]2C[5])(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	C(CC[6a]2C[5])(CCHH)(O)	C(CH3)(CCO)(H)2	O(CCC)	118.8330	0.000	1	118.8330	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]3)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[6a]3)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	119.4550	0.000	1	119.4550	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]CC)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	C(CC[6a]CC)(CCHH)(O)	C(CCCH)(CCO)(H)2	O(CCC)	121.3020	0.000	1	121.3020	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]CC)(CCHH)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	C(CC[6a]CC)(CCHH)(O)	C(CC[6a]HH)(CCO)(H)2	O(CCC)	120.7960	0.000	1	120.7960	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]CH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[6a]CH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	121.3175	2.435	2	121.3175	5.927	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]C[6]H)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	C(CC[6a]C[6]H)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	120.3850	0.000	2	120.3850	0.000	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	122.0900	1.010	8	122.0900	1.019	8	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCHH)(O)	C(CCHO)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CCHH)(O)	C(CCHO)(CCO)(H)2	O(CCC)	122.6810	0.696	2	122.6810	0.484	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	O(CCC)	121.7090	0.000	1	121.7090	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCHH)(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CCHH)(O)	C(CC[6a]CH)(CCO)(H)2	O(CCC)	120.0780	0.000	1	120.0780	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCHH)(O)	C(CHHS)(CCO)(H)2	O(CCC)	C(CC[6a]HH)(CCHH)(O)	C(CHHS)(CCO)(H)2	O(CCC)	122.1180	0.000	1	122.1180	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]HO)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CC[6a]HO)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	124.1380	0.000	1	124.1380	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CClCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	C(CClCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	O(CCC)	123.2075	0.131	2	123.2075	0.017	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CClCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	C(CClCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	O(CCC)	119.7140	0.293	2	119.7140	0.086	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CFeCC)(CCHH)(O)	C(CC3)(CCO)(H)2	O(CCC)	C(CFeCC)(CCHH)(O)	C(CC3)(CCO)(H)2	O(CCC)	120.3280	0.000	1	120.3280	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CFeCH)(CCHH)(O)	C(CFeCH)(CCO)(H)2	O(CCC)	C(CFeCH)(CCHH)(O)	C(CFeCH)(CCO)(H)2	O(CCC)	122.1020	0.000	1	122.1020	0.000	1	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CIrCH)(CCHH)(O)	C(CIrCH)(CCO)(H)2	O(CCC)	C(CIrCH)(CCHH)(O)	C(CIrCH)(CCO)(H)2	O(CCC)	122.0410	0.768	2	122.0410	0.590	2	121.5290	3.747	535	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(CCCH)(O)	C(C[3]C[3]2H)(CCO)(H)2	O(CCC)	C(CC[3]HH)(CCCH)(O)	C(C[3]C[3]2H)(CCO)(H)2	O(CCC)	120.6700	0.000	1	120.6700	0.000	1	121.3980	0.951	3	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(CH3)(O)	C(C[3]C[3,5,6]2C)(CCO)(H)2	O(CCC)	C(CC[3]HH)(CH3)(O)	C(C[3]C[3,5,6]2C)(CCO)(H)2	O(CCC)	121.0180	0.000	1	121.0180	0.000	1	121.3980	0.951	3	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[6a]HN)(CC[3]HH)(O)	C(C[3]C[3]2H)(CCO)(H)2	O(CCC)	C(CC[6a]HN)(CC[3]HH)(O)	C(C[3]C[3]2H)(CCO)(H)2	O(CCC)	122.5060	0.000	1	122.5060	0.000	1	121.3980	0.951	3	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:	C(CC[3x6]HH)(CCCH)(O)	C(C[3x6]C[6,6]3)(CCO)(H)2	O(CCC)	C(CC[3x6]HH)(CCCH)(O)	C(C[3x6]C[6,6]3)(CCO)(H)2	O(CCC)	121.2725	0.323	2	121.2725	0.104	2	121.2725	0.104	2	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(CH3)(O)	C(C[4]C[4,5]C[4]H)(CCO)(H)2	O(CCC)	C(CC[4]HH)(CH3)(O)	C(C[4]C[4,5]C[4]H)(CCO)(H)2	O(CCC)	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5,6]HH)(CCHH)(O)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CCO)(H)2	O(CCC)	C(CC[5,5,6]HH)(CCHH)(O)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CCO)(H)2	O(CCC)	118.9620	0.000	1	118.9620	0.000	1	118.9620	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(CH3)(O)	C(C[5,5]C[5,5]O[5]2)(CCO)(H)2	O(CCC)	C(CC[5,5]HH)(CH3)(O)	C(C[5,5]C[5,5]O[5]2)(CCO)(H)2	O(CCC)	122.5900	0.000	1	122.5900	0.000	1	122.5900	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CCCO)(O)	C(C[5,6]C[5,6]C[6]N[5])(CCO)(H)2	O(CCC)	C(CC[5,6]HH)(CCCO)(O)	C(C[5,6]C[5,6]C[6]N[5])(CCO)(H)2	O(CCC)	122.7685	1.008	2	122.7685	1.015	2	121.3253	2.723	7	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CCHH)(O)	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	O(CCC)	C(CC[5,6]HH)(CCHH)(O)	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	O(CCC)	118.9960	0.000	1	118.9960	0.000	1	121.3253	2.723	7	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CCHH)(O)	C(C[5,6]C[5,6]C[6]O[5])(CCO)(H)2	O(CCC)	C(CC[5,6]HH)(CCHH)(O)	C(C[5,6]C[5,6]C[6]O[5])(CCO)(H)2	O(CCC)	120.0035	0.128	2	120.0035	0.016	2	121.3253	2.723	7	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CH3)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	O(CCC)	C(CC[5,6]HH)(CH3)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	O(CCC)	122.5130	0.000	1	122.5130	0.000	1	121.3253	2.723	7	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CH3)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)2	O(CCC)	C(CC[5,6]HH)(CH3)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)2	O(CCC)	122.2240	0.000	1	122.2240	0.000	1	121.3253	2.723	7	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:Br-1:H-1:	C-3:	C(CC[5]BrH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(Br)(H)	O(CCC)	C(CC[5]BrH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(Br)(H)	O(CCC)	118.7110	1.038	2	118.7110	1.078	2	118.7110	1.078	2	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CBrCH)(O)	C(C[5]C[5]2H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CBrCH)(O)	C(C[5]C[5]2H)(CCO)(H)2	O(CCC)	121.6050	0.404	2	121.6050	0.164	2	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC3)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CC3)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	O(CCC)	119.7650	0.000	1	119.7650	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCCH)(O)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCCH)(O)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	O(CCC)	120.4350	0.000	1	120.4350	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCCH)(O)	C(C[5]C[5]2H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCCH)(O)	C(C[5]C[5]2H)(CCO)(H)2	O(CCC)	121.3380	0.000	1	121.3380	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5,5]O[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5,5]O[5]H)(CCO)(H)2	O(CCC)	122.7410	0.000	1	122.7410	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	O(CCC)	120.2070	0.000	1	120.2070	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	O(CCC)	120.1086	0.958	8	120.1086	0.918	8	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	121.7665	0.245	2	121.7665	0.060	2	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	O(CCC)	120.4837	1.586	6	120.4837	2.515	6	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHH)(O)	C(C[5]N[5,5]C[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHH)(O)	C(C[5]N[5,5]C[5]H)(CCO)(H)2	O(CCC)	123.0960	0.000	1	123.0960	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCHO)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CCHO)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	O(CCC)	121.7590	0.000	1	121.7590	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CClHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CClHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	O(CCC)	123.7540	0.000	1	123.7540	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	O(CCC)	121.9570	0.153	2	121.9570	0.023	2	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CCO)(H)2	O(CCC)	122.8720	0.000	1	122.8720	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6]C[5]O)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6]C[5]O)(CCO)(H)2	O(CCC)	121.7800	0.000	1	121.7800	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]C)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]C)(CCO)(H)2	O(CCC)	120.4490	0.000	1	120.4490	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	O(CCC)	122.7507	0.178	3	122.7507	0.032	3	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	O(CCC)	121.4910	0.000	1	121.4910	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(H)2	O(CCC)	121.2185	0.525	2	121.2185	0.276	2	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2H)(CCO)(H)2	O(CCC)	121.8707	0.504	3	121.8707	0.254	3	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2O)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2O)(CCO)(H)2	O(CCC)	119.8970	1.294	3	119.8970	1.673	3	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	O(CCC)	120.5784	1.391	5	120.5784	1.935	5	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]O[5]C)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]O[5]C)(CCO)(H)2	O(CCC)	120.5450	0.000	1	120.5450	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	O(CCC)	120.1660	0.000	1	120.1660	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[6a]C[5]N[5])(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[6a]C[5]N[5])(CCO)(H)2	O(CCC)	122.5060	0.000	1	122.5060	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CH3)(O)	C(C[5]C[6a]N[5]O[5])(CCO)(H)2	O(CCC)	C(CC[5]HH)(CH3)(O)	C(C[5]C[6a]N[5]O[5])(CCO)(H)2	O(CCC)	120.6350	0.000	1	120.6350	0.000	1	121.0933	1.660	52	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CH3)(O)	C(C[6,6]C[3x6]N[6,6]H)(CCO)(H)2	O(CCC)	C(CC[6,6]HH)(CH3)(O)	C(C[6,6]C[3x6]N[6,6]H)(CCO)(H)2	O(CCC)	121.6310	0.000	1	121.6310	0.000	1	121.6310	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC3)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CC3)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(H)2	O(CCC)	119.9760	0.000	1	119.9760	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC3)(O)	C(C[6]C[6]2H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CC3)(O)	C(C[6]C[6]2H)(CCO)(H)2	O(CCC)	122.0753	1.119	3	122.0753	1.252	3	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCCH)(O)	C(C[6]C[3x6]C[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCCH)(O)	C(C[6]C[3x6]C[6]H)(CCO)(H)2	O(CCC)	119.4430	0.000	1	119.4430	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCCH)(O)	C(C[6]C[6,6]C[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCCH)(O)	C(C[6]C[6,6]C[6]H)(CCO)(H)2	O(CCC)	121.3330	0.000	1	121.3330	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCCO)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCCO)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	O(CCC)	120.3150	0.000	1	120.3150	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[5,6]C[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(C[6]C[5,6]C[6]H)(CCO)(H)2	O(CCC)	121.4750	0.000	1	121.4750	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[5a,6]N[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(C[6]C[5a,6]N[6]H)(CCO)(H)2	O(CCC)	121.0980	0.000	1	121.0980	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	O(CCC)	120.2560	0.000	1	120.2560	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]2H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]2H)(CCO)(H)2	O(CCC)	123.2360	0.000	1	123.2360	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	O(CCC)	122.7270	0.000	1	122.7270	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	O(CCC)	119.7285	0.356	2	119.7285	0.127	2	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCHH)(O)	C(C[6]O[6]2H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CCHH)(O)	C(C[6]O[6]2H)(CCO)(H)2	O(CCC)	120.6420	0.000	1	120.6420	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[6]HO)(O)	C(C[6]C[6,6a]2H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CC[6]HO)(O)	C(C[6]C[6,6a]2H)(CCO)(H)2	O(CCC)	120.5370	0.000	1	120.5370	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6,6]C[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6,6]C[6]H)(CCO)(H)2	O(CCC)	120.9450	0.000	1	120.9450	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6]C[6]C)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6]C[6]C)(CCO)(H)2	O(CCC)	125.5380	0.000	1	125.5380	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6]C[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6]C[6]H)(CCO)(H)2	O(CCC)	121.8180	1.282	6	121.8180	1.643	6	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6]C[6]C)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6]C[6]C)(CCO)(H)2	O(CCC)	123.3490	0.000	1	123.3490	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	O(CCC)	120.3465	0.412	2	120.3465	0.170	2	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]N[5,6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]N[5,6]H)(CCO)(H)2	O(CCC)	120.7560	0.000	1	120.7560	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]N[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]N[6]H)(CCO)(H)2	O(CCC)	120.4076	3.362	7	120.4076	11.302	7	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]O[6]C)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]O[6]C)(CCO)(H)2	O(CCC)	121.0790	0.000	1	121.0790	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2C)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2C)(CCO)(H)2	O(CCC)	120.6797	0.557	3	120.6797	0.311	3	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2H)(CCO)(H)2	O(CCC)	122.0288	0.489	10	122.0288	0.239	10	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2O)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2O)(CCO)(H)2	O(CCC)	121.4510	0.823	4	121.4510	0.677	4	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	O(CCC)	122.1943	0.871	6	122.1943	0.759	6	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	O(CCC)	121.5516	0.694	5	121.5516	0.481	5	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]N[6]2C)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]N[6]2C)(CCO)(H)2	O(CCC)	122.7810	0.000	1	122.7810	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CH3)(O)	C(C[6]N[6]O[6]H)(CCO)(H)2	O(CCC)	C(CC[6]HH)(CH3)(O)	C(C[6]N[6]O[6]H)(CCO)(H)2	O(CCC)	122.3420	0.000	1	122.3420	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(CC[6]HH)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	O(CCC)	C(CN[6a]HH)(CC[6]HH)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	O(CCC)	123.7540	0.000	1	123.7540	0.000	1	121.5041	2.425	67	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CCHO)(CHHN)(O)	C(NCHH)(CCO)(H)2	O(CCC)	C(CCHO)(CHHN)(O)	C(NCHH)(CCO)(H)2	O(CCC)	121.0760	0.055	2	121.0760	0.003	2	121.0760	0.003	2	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CCHO)(CHHP)(O)	C(PC[6a]2O)(CCO)(H)2	O(CCC)	C(CCHO)(CHHP)(O)	C(PC[6a]2O)(CCO)(H)2	O(CCC)	123.4700	1.578	4	123.4700	2.491	4	121.8457	3.111	10	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CC3)(O)	C(PC[6a]2O)(CCO)(H)2	O(CCC)	C(CHHP)(CC3)(O)	C(PC[6a]2O)(CCO)(H)2	O(CCC)	120.6330	0.000	1	120.6330	0.000	1	121.8457	3.111	10	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CH3)(O)	C(PC[6a]3)(CCO)(H)2	O(CCC)	C(CHHP)(CH3)(O)	C(PC[6a]3)(CCO)(H)2	O(CCC)	120.7888	0.854	5	120.7888	0.729	5	121.8457	3.111	10	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHHS)(O)	C(SC[6a]OO)(CCO)(H)2	O(CCC)	C(CCHH)(CHHS)(O)	C(SC[6a]OO)(CCO)(H)2	O(CCC)	122.9400	0.000	1	122.9400	0.000	1	120.9697	3.052	3	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(CH3)(O)	C(SC[6a]OO)(CCO)(H)2	O(CCC)	C(CHHS)(CH3)(O)	C(SC[6a]OO)(CCO)(H)2	O(CCC)	119.9845	0.530	2	119.9845	0.281	2	120.9697	3.052	3	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C-4:N-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NCHH)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	C(CC[6]HH)(NCHH)(O)	C(C[6]C[6]2H)(CNO)(H)2	O(CCN)	122.0220	0.000	1	122.0220	0.000	1	122.0220	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[3]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[3]C[3]O[3]H)(CCHH)(O)	C(CC[5]CH)(CC[3]O)(H)2	O(CC[3]C)	C(C[3]C[3]O[3]H)(CCHH)(O)	C(CC[5]CH)(CC[3]O)(H)2	O(CC[3]C)	124.3930	0.000	1	124.3930	0.000	1	124.3930	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[3]-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[3]C[3]2H)(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[3]O)(H)2	O(CC[3]C)	C(C[3]C[3]2H)(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[3]O)(H)2	O(CC[3]C)	121.9870	0.000	1	121.9870	0.000	1	120.1747	3.546	3	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[3]-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[3]C[3]2H)(CC[6]HH)(O)	C(C[6]C[6]O[6]C)(CC[3]O)(H)2	O(CC[3]C)	C(C[3]C[3]2H)(CC[6]HH)(O)	C(C[6]C[6]O[6]C)(CC[3]O)(H)2	O(CC[3]C)	119.2685	1.471	2	119.2685	2.165	2	120.1747	3.546	3	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[3x6]-4:C-4:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(C[3x6]C[4x6]O[6,6]C[6])(CC[5,5]HH)(O)	C(C[5,5]C[5,5]C[5]2)(CC[3x6]O)(H)2	O(CC[3x6]C)	C(C[3x6]C[4x6]O[6,6]C[6])(CC[5,5]HH)(O)	C(C[5,5]C[5,5]C[5]2)(CC[3x6]O)(H)2	O(CC[3x6]C)	122.9800	0.000	1	122.9800	0.000	1	122.9800	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[4]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[4]C[4]2H)(CCHH)(O)	C(CC[6]HH)(CC[4]O)(H)2	O(CC[4]C)	C(C[4]C[4]2H)(CCHH)(O)	C(CC[6]HH)(CC[4]O)(H)2	O(CC[4]C)	120.0250	0.568	5	120.0250	0.323	5	120.0250	0.323	5	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5,6]-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[5,6]O)(H)2	O(CC[5,6]C)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[5,6]O)(H)2	O(CC[5,6]C)	120.3865	0.131	2	120.3865	0.017	2	120.3865	0.017	2	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5,6]-4:C-4:O-1:	S-4:C-3:H-1:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	C(SC[6a]OO)(CC[5,6]O)(H)2	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	C(SC[6a]OO)(CC[5,6]O)(H)2	O(CC[5,6]C)	118.0760	1.074	3	118.0760	1.153	3	118.0760	1.153	3	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C(CC[5]SiH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(O)	C(CC[5]SiH)(CC[5]O)(H)2	O(CC[5]C)	119.4050	0.000	1	119.4050	0.000	1	120.3927	1.505	12	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C(CC[5]HH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5,6]C[5]H)(CCHH)(O)	C(CC[5]HH)(CC[5]O)(H)2	O(CC[5]C)	120.5980	0.000	1	120.5980	0.000	1	120.3927	1.505	12	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C(CC[3]HH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5,6]O[5]H)(CCHH)(O)	C(CC[3]HH)(CC[5]O)(H)2	O(CC[5]C)	120.4210	0.000	1	120.4210	0.000	1	120.3927	1.505	12	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]CH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]CH)(CC[5]O)(H)2	O(CC[5]C)	120.6060	0.000	1	120.6060	0.000	1	120.3927	1.505	12	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]HH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]HH)(CC[5]O)(H)2	O(CC[5]C)	121.2170	0.000	1	121.2170	0.000	1	120.3927	1.505	12	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[6a]HH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[6a]HH)(CC[5]O)(H)2	O(CC[5]C)	119.7377	2.199	3	119.7377	4.835	3	120.3927	1.505	12	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[6a]HO)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[6a]HO)(CC[5]O)(H)2	O(CC[5]C)	121.9200	0.000	1	121.9200	0.000	1	120.3927	1.505	12	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CCHH)(O)	C(CN[6]HH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CN[6]HH)(CC[5]O)(H)2	O(CC[5]C)	121.4090	0.000	1	121.4090	0.000	1	120.3927	1.505	12	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CCHH)(O)	C(CN[6a]HH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CCHH)(O)	C(CN[6a]HH)(CC[5]O)(H)2	O(CC[5]C)	119.7220	0.000	1	119.7220	0.000	1	120.3927	1.505	12	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]CH)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2H)(CCHH)(O)	C(CC[5]CH)(CC[5]O)(H)2	O(CC[5]C)	120.2010	0.000	1	120.2010	0.000	1	120.3927	1.505	12	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2C)(CC[5]HH)(O)	C(C[5]C[5]2C)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2C)(CC[5]HH)(O)	C(C[5]C[5]2C)(CC[5]O)(H)2	O(CC[5]C)	120.2250	0.000	1	120.2250	0.000	1	120.2250	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5,5]C[5]H)(CC[6]HH)(O)	C(C[6]C[6]2H)(CC[5]O)(H)2	O(CC[5]C)	121.0175	0.251	4	121.0175	0.063	4	121.0175	0.063	4	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2Fe)(CHHP)(O)	C(PC[6a]2C[5])(CC[5]O)(H)2	O(CC[5]C)	C(C[5]C[5]2Fe)(CHHP)(O)	C(PC[6a]2C[5])(CC[5]O)(H)2	O(CC[5]C)	120.6610	0.000	1	120.6610	0.000	1	120.6610	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]HH)(O)	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]O)(H)2	O(CC[6,6]C)	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]HH)(O)	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]O)(H)2	O(CC[6,6]C)	120.1930	0.000	1	120.1930	0.000	1	120.1930	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C(CN[5]HH)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C(CN[5]HH)(CC[6]O)(H)2	O(CC[6]C)	121.7897	0.275	4	121.7897	0.076	4	120.9717	1.365	11	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[5]HH)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[5]HH)(CC[6]O)(H)2	O(CC[6]C)	121.4150	0.000	1	121.4150	0.000	1	120.9717	1.365	11	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[5a]CC)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C(CC[5a]CC)(CC[6]O)(H)2	O(CC[6]C)	119.5640	0.144	2	119.5640	0.021	2	120.9717	1.365	11	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C(CC[6a]HH)(CC[6]O)(H)2	O(CC[6]C)	120.7745	1.339	2	120.7745	1.792	2	120.9717	1.365	11	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6a]CH)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C(CC[6a]CH)(CC[6]O)(H)2	O(CC[6]C)	119.2070	0.000	1	119.2070	0.000	1	120.9717	1.365	11	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]O[6]C)(CCHH)(O)	C(CC[6]CC)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]O[6]C)(CCHH)(O)	C(CC[6]CC)(CC[6]O)(H)2	O(CC[6]C)	122.2310	0.000	1	122.2310	0.000	1	120.9717	1.365	11	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2H)(CC[5]HH)(O)	C(C[5]C[5,6]N[5]H)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2H)(CC[5]HH)(O)	C(C[5]C[5,6]N[5]H)(CC[6]O)(H)2	O(CC[6]C)	120.4540	0.000	1	120.4540	0.000	1	120.4540	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2H)(CC[6]HH)(O)	C(C[6]C[6,6a]C[6]H)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2H)(CC[6]HH)(O)	C(C[6]C[6,6a]C[6]H)(CC[6]O)(H)2	O(CC[6]C)	121.6920	0.000	1	121.6920	0.000	1	120.3647	0.796	4	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2H)(CC[6]HH)(O)	C(C[6]C[6]2C)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2H)(CC[6]HH)(O)	C(C[6]C[6]2C)(CC[6]O)(H)2	O(CC[6]C)	119.8410	0.000	2	119.8410	0.000	2	120.3647	0.796	4	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2H)(CC[6]HH)(O)	C(C[6]C[6]O[6]H)(CC[6]O)(H)2	O(CC[6]C)	C(C[6]C[6]2H)(CC[6]HH)(O)	C(C[6]C[6]O[6]H)(CC[6]O)(H)2	O(CC[6]C)	120.0850	0.000	1	120.0850	0.000	1	120.3647	0.796	4	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:1:1:	3:	P-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(PIrCC)(CCHH)(O)	C(CIrCH)(COP)(H)2	O(CCP)	C(PIrCC)(CCHH)(O)	C(CIrCH)(COP)(H)2	O(CCP)	125.4970	0.000	1	125.4970	0.000	1	125.4970	0.000	1	121.3370	3.616	765	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCCH)(CCHO)(O)	C(CCHH)(CCO)(OSi)(H)	O(CCC)	C(CCCH)(CCHO)(O)	C(CCHH)(CCO)(OSi)(H)	O(CCC)	120.2720	0.000	1	120.2720	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCCH)(CCHO)(O)	C(CH3)(CCO)(OC)(H)	O(CCC)	C(CCCH)(CCHO)(O)	C(CH3)(CCO)(OC)(H)	O(CCC)	121.6370	1.471	2	121.6370	2.163	2	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCFF)(CCHO)(O)	C(CC3)(CCO)(OC)(H)	O(CCC)	C(CCFF)(CCHO)(O)	C(CC3)(CCO)(OC)(H)	O(CCC)	120.4935	0.896	2	120.4935	0.803	2	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCFF)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	O(CCC)	C(CCFF)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	O(CCC)	121.1365	2.771	2	121.1365	7.679	2	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CC3)(CCO)(OC)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CC3)(CCO)(OC)(H)	O(CCC)	118.1370	0.000	1	118.1370	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCCH)(CCO)(OH)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CCCH)(CCO)(OH)(H)	O(CCC)	115.9290	0.000	1	115.9290	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCCO)(CCO)(OH)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CCCO)(CCO)(OH)(H)	O(CCC)	117.7930	0.000	1	117.7930	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	O(CCC)	117.8940	0.000	1	117.8940	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OH)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OH)(H)	O(CCC)	119.8510	0.728	7	119.8510	0.530	7	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OC)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OC)(H)	O(CCC)	116.2420	0.000	1	116.2420	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OH)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OH)(H)	O(CCC)	119.7130	0.000	1	119.7130	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OSi)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OSi)(H)	O(CCC)	117.5890	0.407	4	117.5890	0.165	4	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(OC)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(OC)(H)	O(CCC)	120.0463	1.243	4	120.0463	1.545	4	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHH)(CCHO)(O)	C(CC[6a]HO)(CCO)(OC)(H)	O(CCC)	C(CCHH)(CCHO)(O)	C(CC[6a]HO)(CCO)(OC)(H)	O(CCC)	118.7720	0.000	1	118.7720	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CC3)(O)	C(CCHO)(CCO)(OC)(H)	O(CCC)	C(CCHO)(CC3)(O)	C(CCHO)(CCO)(OC)(H)	O(CCC)	119.6453	0.645	4	119.6453	0.417	4	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CC3)(O)	C(CC[6]HH)(CCO)(OH)(H)	O(CCC)	C(CCHO)(CC3)(O)	C(CC[6]HH)(CCO)(OH)(H)	O(CCC)	119.8010	0.000	1	119.8010	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CH3)(O)	C(CCCO)(CCO)(OC)(H)	O(CCC)	C(CCHO)(CH3)(O)	C(CCCO)(CCO)(OC)(H)	O(CCC)	119.4300	0.000	1	119.4300	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CH3)(O)	C(CCHO)(CCO)(OH)(H)	O(CCC)	C(CCHO)(CH3)(O)	C(CCHO)(CCO)(OH)(H)	O(CCC)	118.9373	0.472	3	118.9373	0.222	3	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CH3)(O)	C(CC[5]HH)(CCO)(OC)(H)	O(CCC)	C(CCHO)(CH3)(O)	C(CC[5]HH)(CCO)(OC)(H)	O(CCC)	119.7050	0.000	1	119.7050	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CH3)(O)	C(CC[6a]HH)(CCO)(OH)(H)	O(CCC)	C(CCHO)(CH3)(O)	C(CC[6a]HH)(CCO)(OH)(H)	O(CCC)	120.2440	0.000	1	120.2440	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CH3)(O)	C(CC[6a]HH)(CCO)(ON)(H)	O(CCC)	C(CCHO)(CH3)(O)	C(CC[6a]HH)(CCO)(ON)(H)	O(CCC)	118.5130	0.000	1	118.5130	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CH3)(O)	C(CC[6a]HO)(CCO)(OH)(H)	O(CCC)	C(CCHO)(CH3)(O)	C(CC[6a]HO)(CCO)(OH)(H)	O(CCC)	119.3185	0.087	2	119.3185	0.008	2	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHHN)(O)	C(CCHO)(CCO)(OH)(H)	O(CCC)	C(CCHO)(CHHN)(O)	C(CCHO)(CCO)(OH)(H)	O(CCC)	122.4278	1.483	4	122.4278	2.200	4	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHHP)(O)	C(CH3)(CCO)(OH)(H)	O(CCC)	C(CCHO)(CHHP)(O)	C(CH3)(CCO)(OH)(H)	O(CCC)	120.5925	1.175	4	120.5925	1.381	4	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[5,5,6]CH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	O(CCC)	C(CC[5,5,6]CH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	O(CCC)	120.8650	0.000	1	120.8650	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[5]HH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	O(CCC)	C(CC[5]HH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	O(CCC)	118.0990	0.000	1	118.0990	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]HH)(CCHO)(O)	C(CCCH)(CCO)(OH)(H)	O(CCC)	C(CC[6a]HH)(CCHO)(O)	C(CCCH)(CCO)(OH)(H)	O(CCC)	119.3560	0.000	1	119.3560	0.000	1	119.6835	2.647	54	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C-4:C-3:S-2:H-1:	C-3:	C(CCHS)(CC3)(O)	C(CN[5a]HH)(CCO)(SC)(H)	O(CCC)	C(CCHS)(CC3)(O)	C(CN[5a]HH)(CCO)(SC)(H)	O(CCC)	118.3140	0.000	1	118.3140	0.000	1	118.3140	0.000	1	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C[3]-4:C-3:O-2:H-1:	C-3:	C(CC[3]HO)(CCCH)(O)	C(C[3]C[3]2H)(CCO)(OH)(H)	O(CCC)	C(CC[3]HO)(CCCH)(O)	C(C[3]C[3]2H)(CCO)(OH)(H)	O(CCC)	117.5860	0.000	1	117.5860	0.000	1	117.5860	0.000	1	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C[4]-4:C-3:O-2:H-1:	C-3:	C(CC[4]HO)(CCCH)(O)	C(C[4]C[4]2H)(CCO)(OC)(H)	O(CCC)	C(CC[4]HO)(CCCH)(O)	C(C[4]C[4]2H)(CCO)(OC)(H)	O(CCC)	118.7030	0.346	2	118.7030	0.120	2	118.7030	0.120	2	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CCCH)(O)	C(C[5]C[5]2H)(CCO)(OC)(H)	O(CCC)	C(CC[5]HO)(CCCH)(O)	C(C[5]C[5]2H)(CCO)(OC)(H)	O(CCC)	120.5070	0.263	2	120.5070	0.069	2	119.5148	0.813	6	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	O(CCC)	C(CC[5]HO)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	O(CCC)	118.2920	0.000	1	118.2920	0.000	1	119.5148	0.813	6	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)(OS)(H)	O(CCC)	C(CC[5]HO)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)(OS)(H)	O(CCC)	119.7300	0.000	1	119.7300	0.000	1	119.5148	0.813	6	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(OH)(H)	O(CCC)	C(CC[5]HO)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(OH)(H)	O(CCC)	119.0265	0.087	2	119.0265	0.008	2	119.5148	0.813	6	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HH)(CC[6]HO)(O)	C(C[6]C[6,6a]2C)(CCO)(OH)(H)	O(CCC)	C(CC[6]HH)(CC[6]HO)(O)	C(C[6]C[6,6a]2C)(CCO)(OH)(H)	O(CCC)	118.5620	0.000	1	118.5620	0.000	1	118.5620	0.000	1	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C[5]-4:C-4:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(C[5]C[5]2O)(CC[6]HO)(O)	C(C[6]C[6]O[6]C)(CC[5]O)(OH)(H)	O(CC[5]C)	C(C[5]C[5]2O)(CC[6]HO)(O)	C(C[6]C[6]O[6]C)(CC[5]O)(OH)(H)	O(CC[5]C)	118.9460	0.000	1	118.9460	0.000	1	118.9460	0.000	1	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C[6]-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:	C(C[6]C[6]2H)(CCHO)(O)	C(CC[6a]HO)(CC[6]O)(OC)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHO)(O)	C(CC[6a]HO)(CC[6]O)(OC)(H)	O(CC[6]C)	119.2940	0.000	1	119.2940	0.000	1	119.2940	0.000	1	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:2:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(C[6]C[6]2H)(CC[6]HO)(O)	C(C[6]C[6]2H)(CC[6]O)(OC)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CC[6]HO)(O)	C(C[6]C[6]2H)(CC[6]O)(OC)(H)	O(CC[6]C)	121.4670	0.000	1	121.4670	0.000	1	121.4670	0.000	1	119.5819	2.347	68	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:F-1:	C-3:	C(CCCF)(CCCH)(O)	C(CH3)(CCO)(COO)(F)	O(CCC)	C(CCCF)(CCCH)(O)	C(CH3)(CCO)(COO)(F)	O(CCC)	118.0440	0.000	1	118.0440	0.000	1	118.0440	0.000	1	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CC3)(O)	C(CC[6a]CH)(CCO)(COO)(H)	O(CCC)	C(CCCH)(CC3)(O)	C(CC[6a]CH)(CCO)(COO)(H)	O(CCC)	120.7350	0.000	1	120.7350	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCCO)(O)	C(CC3)(CCO)2(H)	O(CCC)	C(CCCH)(CCCO)(O)	C(CC3)(CCO)2(H)	O(CCC)	123.9120	0.000	2	123.9120	0.000	2	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CCCH)(CCH)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CCCH)(CCH)(CCO)(H)	O(CCC)	121.4270	0.000	1	121.4270	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)2(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)2(H)	O(CCC)	120.5870	0.000	1	120.5870	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[5a]CH)(CCO)(COO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[5a]CH)(CCO)(COO)(H)	O(CCC)	119.2720	0.000	1	119.2720	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCO)(CNO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCO)(CNO)(H)	O(CCC)	118.7720	0.000	1	118.7720	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CH3)(CCH)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CH3)(CCH)(CCO)(H)	O(CCC)	120.1910	0.000	1	120.1910	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CH3)(CCO)(COO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CH3)(CCO)(COO)(H)	O(CCC)	121.4910	0.000	1	121.4910	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CCHH)(CCO)2(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CCHH)(CCO)2(H)	O(CCC)	120.8762	0.594	5	120.8762	0.352	5	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CCHN)(CCO)(COO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CCHN)(CCO)(COO)(H)	O(CCC)	120.4377	0.180	3	120.4377	0.033	3	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[5a]CH)(CCO)(COO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[5a]CH)(CCO)(COO)(H)	O(CCC)	120.5310	0.146	2	120.5310	0.021	2	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[5a]C[6a]H)(CCO)2(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[5a]C[6a]H)(CCO)2(H)	O(CCC)	120.5295	0.648	2	120.5295	0.420	2	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[5a]HH)(CCO)(CNO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[5a]HH)(CCO)(CNO)(H)	O(CCC)	121.3490	0.000	1	121.3490	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]2H)(CCO)(CNO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]2H)(CCO)(CNO)(H)	O(CCC)	120.7980	0.000	1	120.7980	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]3)(CCO)2(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]3)(CCO)2(H)	O(CCC)	120.8610	2.585	2	120.8610	6.683	2	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CCO)2(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CCO)2(H)	O(CCC)	120.4800	0.817	8	120.4800	0.667	8	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	O(CCC)	120.3483	0.331	3	120.3483	0.110	3	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)(CNO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)(CNO)(H)	O(CCC)	122.1820	0.000	1	122.1820	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)2(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)2(H)	O(CCC)	120.8102	0.532	6	120.8102	0.283	6	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CCO)2(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CCO)2(H)	O(CCC)	119.6015	0.196	2	119.6015	0.038	2	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	O(CCC)	121.0565	0.050	2	121.0565	0.003	2	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCO)(COO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCO)(COO)(H)	O(CCC)	121.0030	0.000	1	121.0030	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	O(CCC)	118.5135	0.984	2	118.5135	0.967	2	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)2(O)	C(CC3)(CCO)2(H)	O(CCC)	C(CCCH)2(O)	C(CC3)(CCO)2(H)	O(CCC)	118.5320	0.000	2	118.5320	0.000	2	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)2(O)	C(CCHH)(CCO)2(H)	O(CCC)	C(CCCH)2(O)	C(CCHH)(CCO)2(H)	O(CCC)	121.0110	0.000	1	121.0110	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)2(O)	C(CH3)(CCO)(CNO)(H)	O(CCC)	C(CCCH)2(O)	C(CH3)(CCO)(CNO)(H)	O(CCC)	121.1080	0.000	1	121.1080	0.000	1	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:	C(CC[3x6]HH)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	O(CCC)	C(CC[3x6]HH)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	O(CCC)	120.4095	0.729	2	120.4095	0.531	2	120.5939	1.269	56	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHH)(CCHN)(O)	C(CCHH)(CCO)(NCH)(H)	O(CCC)	C(CCHH)(CCHN)(O)	C(CCHH)(CCO)(NCH)(H)	O(CCC)	121.6920	0.000	1	121.6920	0.000	1	121.6920	0.000	1	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C-4:S-3:C-3:H-1:	C-3:	C(CCHS)(CH3)(O)	C(CCHH)(SIr2)(CCO)(H)	O(CCC)	C(CCHS)(CH3)(O)	C(CCHH)(SIr2)(CCO)(H)	O(CCC)	120.7040	0.959	2	120.7040	0.919	2	120.7040	0.919	2	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C[4,5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[4,5]C[6a]H)(CH3)(O)	C(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(CCO)(H)	O(CCC)	C(CC[4,5]C[6a]H)(CH3)(O)	C(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(CCO)(H)	O(CCC)	121.3810	0.000	1	121.3810	0.000	1	121.3810	0.000	1	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C[5,5]-4:C-3:C-3:H-1:	C-3:	C(CC[5,5]CH)(CH3)(O)	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	O(CCC)	C(CC[5,5]CH)(CH3)(O)	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	O(CCC)	120.6445	0.293	2	120.6445	0.086	2	120.6445	0.086	2	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)2(H)	O(CCC)	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)2(H)	O(CCC)	121.3600	0.495	2	121.3600	0.245	2	120.5627	1.149	4	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)2(H)	O(CCC)	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)2(H)	O(CCC)	119.7655	0.812	2	119.7655	0.660	2	120.5627	1.149	4	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(CH3)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	O(CCC)	C(CC[6]CH)(CH3)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	O(CCC)	121.6953	0.356	4	121.6953	0.127	4	121.6953	0.127	4	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(CCHH)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCO)(H)	O(CCC)	C(CC[6a]C[6]H)(CCHH)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCO)(H)	O(CCC)	121.6420	0.000	2	121.6420	0.000	2	121.6420	0.000	2	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C-4:C-4:O-1:	P-4:C-3:N-3:H-1:	C-3:	C(CHNP)(CH3)(O)	C(PO3)(CCO)(NCH)(H)	O(CCC)	C(CHNP)(CH3)(O)	C(PO3)(CCO)(NCH)(H)	O(CCC)	120.4260	0.000	1	120.4260	0.000	1	120.4260	0.000	1	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[3]-4:C-3:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	O(CC[5]C)	124.0550	0.000	1	124.0550	0.000	1	123.9260	0.014	3	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:1:	3:	C[5]-4:C-4:O-1:	C[3]-4:C-3:C-3:H-1:	C-3:	C(C[5]C[5]2C)(CC[3]CH)(O)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	O(CC[5]C)	C(C[5]C[5]2C)(CC[3]CH)(O)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	O(CC[5]C)	123.8615	0.056	2	123.8615	0.003	2	123.9260	0.014	3	120.7999	1.580	77	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:2:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCH)(CCCO)(O)	C(CCHH)(CCO)2(OH)	O(CCC)	C(CCCH)(CCCO)(O)	C(CCHH)(CCO)2(OH)	O(CCC)	119.6670	1.143	4	119.6670	1.307	4	119.1613	1.671	12	119.2087	1.561	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:2:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(CCHH)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	O(CCC)	C(CCCO)(CCHH)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	O(CCC)	120.5230	0.000	1	120.5230	0.000	1	119.1613	1.671	12	119.2087	1.561	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:2:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(CCHH)(O)	C(CH3)(CCO)(COS)(OH)	O(CCC)	C(CCCO)(CCHH)(O)	C(CH3)(CCO)(COS)(OH)	O(CCC)	117.0060	0.000	1	117.0060	0.000	1	119.1613	1.671	12	119.2087	1.561	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:2:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(CH3)(O)	C(CCCH)(CCO)(CNO)(OH)	O(CCC)	C(CCCO)(CH3)(O)	C(CCCH)(CCO)(CNO)(OH)	O(CCC)	119.2830	0.000	1	119.2830	0.000	1	119.1613	1.671	12	119.2087	1.561	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:2:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CCO)2(OO)	O(CCC)	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CCO)2(OO)	O(CCC)	118.9150	2.032	2	118.9150	4.130	2	119.1613	1.671	12	119.2087	1.561	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:2:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(CH3)(O)	C(CC[6a]HN)(CCO)2(OH)	O(CCC)	C(CCCO)(CH3)(O)	C(CC[6a]HN)(CCO)2(OH)	O(CCC)	118.5150	1.283	2	118.5150	1.645	2	119.1613	1.671	12	119.2087	1.561	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:2:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]HH)(CCCO)(O)	C(CH3)(CCO)(COS)(OH)	O(CCC)	C(CC[6a]HH)(CCCO)(O)	C(CH3)(CCO)(COS)(OH)	O(CCC)	119.5960	0.000	1	119.5960	0.000	1	119.1613	1.671	12	119.2087	1.561	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:2:	3:	C-4:C-4:O-1:	C-4:C-3:N-3:C-2:	C-3:	C(CCCN)(CH3)(O)	C(CCHO)(CCO)(NHS)(CC)	O(CCC)	C(CCCN)(CH3)(O)	C(CCHO)(CCO)(NHS)(CC)	O(CCC)	119.7770	0.000	1	119.7770	0.000	1	119.7770	0.000	1	119.2087	1.561	13	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:3:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC3)(CH3)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	O(CCC)	C(CC3)(CH3)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	O(CCC)	121.1090	0.000	1	121.1090	0.000	1	120.4960	0.752	2	120.4206	2.714	5	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:3:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC3)2(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	O(CCC)	C(CC3)2(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	O(CCC)	119.8830	0.000	1	119.8830	0.000	1	120.4960	0.752	2	120.4206	2.714	5	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:3:	3:	C-4:C-4:O-1:	C-4:C-3:C-3:N-3:	C-3:	C(CCCN)(CH3)(O)	C(CCHO)(CCO)(COO)(NCC)	O(CCC)	C(CCCN)(CH3)(O)	C(CCHO)(CCO)(COO)(NCC)	O(CCC)	117.8790	0.000	1	117.8790	0.000	1	117.8790	0.000	1	120.4206	2.714	5	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:3:3:	3:	C-4:C-4:O-1:	C[5]-4:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]2C[5])(CCHH)(O)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)2(CCO)	O(CCC)	C(CC[6a]2C[5])(CCHH)(O)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)2(CCO)	O(CCC)	121.6160	0.880	2	121.6160	0.774	2	121.6160	0.774	2	120.4206	2.714	5	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:4:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	O(CC[5]C)	C(C[5]C[5]2H)(CCCH)(O)	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	O(CC[5]C)	119.9135	0.005	2	119.9135	0.000	2	120.7110	1.908	3	121.2947	2.635	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:4:1:	3:	C[5]-4:C-4:O-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[5]C[5]2O)(CCCH)(O)	C(CC[6]HO)(CC[5]O)(CH3)(H)	O(CC[5]C)	C(C[5]C[5]2O)(CCCH)(O)	C(CC[6]HO)(CC[5]O)(CH3)(H)	O(CC[5]C)	122.3060	0.000	1	122.3060	0.000	1	120.7110	1.908	3	121.2947	2.635	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:4:1:	3:	C[5]-4:C-4:O-1:	C[3]-4:C-3:C-4:H-1:	C-3:	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	O(CC[5]C)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C(C[3]C[3]2H)(CC[5]O)(CCHO)(H)	O(CC[5]C)	123.0460	0.000	1	123.0460	0.000	1	123.0460	0.000	1	121.2947	2.635	4	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:4:2:	3:	C[5]-4:C-4:O-1:	C[5]-4:C-3:C-4:O-2:	C-3:	C(C[5]C[5]2O)(CC[5]CO)(O)	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	O(CC[5]C)	C(C[5]C[5]2O)(CC[5]CO)(O)	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	O(CC[5]C)	120.1515	0.016	2	120.1515	0.000	2	120.1515	0.000	2	120.1515	0.000	2	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:3:4:3:	3:	C-4:N-4:O-1:	C[5]-4:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]C[5]C)(NH3)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	O(CCN)	C(CC[6a]C[5]C)(NH3)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	O(CCN)	122.7490	0.000	1	122.7490	0.000	1	122.7490	0.000	1	122.7490	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:Br-1:	C-3:	C(CBrCC)(CH3)(O)	C(CHOO)(CH3)(CCO)(Br)	O(CCC)	C(CBrCC)(CH3)(O)	C(CHOO)(CH3)(CCO)(Br)	O(CCC)	117.7230	0.000	1	117.7230	0.000	1	117.7230	0.000	1	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCF)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	C(CCCF)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	123.3370	0.000	1	123.3370	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CC3)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CC3)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	119.1283	0.674	10	119.1283	0.454	10	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CF3)(CCO)(H)	O(CCC)	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CF3)(CCO)(H)	O(CCC)	118.0390	0.000	1	118.0390	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)(CCO)(H)	O(CCC)	119.2587	0.778	4	119.2587	0.605	4	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CC3)(O)	C(CHHO)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CC3)(O)	C(CHHO)(CH3)(CCO)(H)	O(CCC)	118.8600	0.000	1	118.8600	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCCO)(O)	C(CCHH)2(CCO)(H)	O(CCC)	C(CCCH)(CCCO)(O)	C(CCHH)2(CCO)(H)	O(CCC)	123.0960	0.000	2	123.0960	0.000	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CCCH)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CCCH)(CH3)(CCO)(H)	O(CCC)	121.8350	0.000	1	121.8350	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	120.7130	0.675	10	120.7130	0.456	10	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	121.8770	0.124	2	121.8770	0.015	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[5,6]HH)(CCCH)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[5,6]HH)(CCCH)(CCO)(H)	O(CCC)	122.0840	0.000	1	122.0840	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	O(CCC)	121.6970	0.000	1	121.6970	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	O(CCC)	120.2860	0.000	1	120.2860	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCHH)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCHH)(CCO)(H)	O(CCC)	120.2340	0.000	1	120.2340	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	O(CCC)	120.6325	0.276	4	120.6325	0.076	4	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(O)	C(CH3)2(CCO)(H)	O(CCC)	C(CCCH)(CCHH)(O)	C(CH3)2(CCO)(H)	O(CCC)	121.7065	0.636	2	121.7065	0.404	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHO)(O)	C(CCHH)(CCHO)(CCO)(H)	O(CCC)	C(CCCH)(CCHO)(O)	C(CCHH)(CCHO)(CCO)(H)	O(CCC)	120.5980	0.000	1	120.5980	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CCHO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	O(CCC)	120.9550	0.000	1	120.9550	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHO)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	O(CCC)	C(CCCH)(CCHO)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	O(CCC)	120.8770	0.000	1	120.8770	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHS)(O)	C(CCCH)(CCHH)(CCO)(H)	O(CCC)	C(CCCH)(CCHS)(O)	C(CCCH)(CCHH)(CCO)(H)	O(CCC)	123.5240	0.000	1	123.5240	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CCCH)(CCHH)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CCCH)(CCHH)(CCO)(H)	O(CCC)	120.6030	0.000	1	120.6030	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CCHN)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CCHN)(CH3)(CCO)(H)	O(CCC)	120.9620	0.000	1	120.9620	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	120.6274	1.119	8	120.6274	1.252	8	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]B[5]H)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]B[5]H)(CH3)(CCO)(H)	O(CCC)	121.6525	0.260	2	121.6525	0.067	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	O(CCC)	123.0920	0.000	1	123.0920	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CH3)(CCO)(H)	O(CCC)	121.4770	0.000	1	121.4770	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	O(CCC)	119.6927	0.455	7	119.6927	0.207	7	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	O(CCC)	120.0515	0.429	2	120.0515	0.184	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CClHH)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CClHH)(CCO)(H)	O(CCC)	120.5470	0.000	1	120.5470	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	O(CCC)	119.9190	1.075	2	119.9190	1.155	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CH3)(CCO)(H)	O(CCC)	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CH3)(CCO)(H)	O(CCC)	120.8330	0.287	2	120.8330	0.082	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	120.3648	1.498	5	120.3648	2.244	5	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)2(O)	C(CCHH)2(CCO)(H)	O(CCC)	C(CCCH)2(O)	C(CCHH)2(CCO)(H)	O(CCC)	120.8900	0.000	1	120.8900	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	120.4856	0.651	5	120.4856	0.424	5	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)2(O)	C(CC[3]HO)(CHHO)(CCO)(H)	O(CCC)	C(CCCH)2(O)	C(CC[3]HO)(CHHO)(CCO)(H)	O(CCC)	120.1720	0.000	1	120.1720	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)2(O)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	O(CCC)	C(CCCH)2(O)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	O(CCC)	120.0005	0.518	2	120.0005	0.269	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)2(O)	C(CC[6a]HH)2(CCO)(H)	O(CCC)	C(CCCH)2(O)	C(CC[6a]HH)2(CCO)(H)	O(CCC)	120.0425	0.497	2	120.0425	0.247	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)2(O)	C(CH3)2(CCO)(H)	O(CCC)	C(CCCH)2(O)	C(CH3)2(CCO)(H)	O(CCC)	119.5260	0.000	2	119.5260	0.000	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[3]HO)(CCCH)(O)	C(CCCO)(CCHH)(CCO)(H)	O(CCC)	C(CC[3]HO)(CCCH)(O)	C(CCCO)(CCHH)(CCO)(H)	O(CCC)	121.2590	0.000	1	121.2590	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[4]HO)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	C(CC[4]HO)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	122.2950	0.519	2	122.2950	0.269	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	C(CC[5]CH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	120.6840	0.000	1	120.6840	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[5]CO)(CCCH)(O)	C(CC[5]CH)(CCHH)(CCO)(H)	O(CCC)	C(CC[5]CO)(CCCH)(O)	C(CC[5]CH)(CCHH)(CCO)(H)	O(CCC)	119.9335	0.605	2	119.9335	0.366	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[5]HH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	C(CC[5]HH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	120.7160	0.000	1	120.7160	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[5]HH)(CCCH)(O)	C(CH3)2(CCO)(H)	O(CCC)	C(CC[5]HH)(CCCH)(O)	C(CH3)2(CCO)(H)	O(CCC)	122.7570	0.000	1	122.7570	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[5]HO)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	C(CC[5]HO)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	122.9880	0.093	2	122.9880	0.009	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	C(CC[6]CH)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	O(CCC)	119.4995	0.787	2	119.4995	0.619	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6]HH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	C(CC[6]HH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	121.1867	1.031	3	121.1867	1.063	3	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]3)(CCCH)(O)	C(CH3)2(CCO)(H)	O(CCC)	C(CC[6a]3)(CCCH)(O)	C(CH3)2(CCO)(H)	O(CCC)	119.7590	0.798	2	119.7590	0.636	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	C(CC[6a]CH)(CCCH)(O)	C(CCHH)(CH3)(CCO)(H)	O(CCC)	122.0490	0.127	2	122.0490	0.016	2	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]CO)(CCCH)(O)	C(CC[5]CC)(CCHH)(CCO)(H)	O(CCC)	C(CC[6a]CO)(CCCH)(O)	C(CC[5]CC)(CCHH)(CCO)(H)	O(CCC)	122.2580	0.000	1	122.2580	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CPtCC)(CCCH)(O)	C(CH3)2(CCO)(H)	O(CCC)	C(CPtCC)(CCCH)(O)	C(CH3)2(CCO)(H)	O(CCC)	123.0670	0.000	1	123.0670	0.000	1	120.6188	1.585	113	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[3]-4:C-4:C-3:H-1:	C-3:	C(CC[3]CH)(CC3)(O)	C(C[3]C[3]2H)(CC3)(CCO)(H)	O(CCC)	C(CC[3]CH)(CC3)(O)	C(C[3]C[3]2H)(CC3)(CCO)(H)	O(CCC)	119.2890	0.620	4	119.2890	0.384	4	119.2890	0.384	4	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[5,5,6]-4:C-4:C-3:H-1:	C-3:	C(CC[5,5,6]CH)(CCHO)(O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	O(CCC)	C(CC[5,5,6]CH)(CCHO)(O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	O(CCC)	123.3870	0.000	1	123.3870	0.000	1	123.3870	0.000	1	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[5,6]-4:C-4:C-3:H-1:	C-3:	C(CC[5,6]CH)(CC3)(O)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	O(CCC)	C(CC[5,6]CH)(CC3)(O)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	O(CCC)	120.5310	0.000	1	120.5310	0.000	1	119.9455	0.686	2	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[5,6]-4:C-4:C-3:H-1:	C-3:	C(CC[5,6]CH)(CCHH)(O)	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	O(CCC)	C(CC[5,6]CH)(CCHH)(O)	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	O(CCC)	119.3600	0.000	1	119.3600	0.000	1	119.9455	0.686	2	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCCH)(O)	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	O(CCC)	C(CC[5]CH)(CCCH)(O)	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	O(CCC)	120.6910	0.000	1	120.6910	0.000	1	120.1454	0.627	7	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2Fe)(CC[5]CH)(CCO)(H)	O(CCC)	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2Fe)(CC[5]CH)(CCO)(H)	O(CCC)	120.3900	0.000	1	120.3900	0.000	1	120.1454	0.627	7	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2H)(CCHH)(CCO)(H)	O(CCC)	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2H)(CCHH)(CCO)(H)	O(CCC)	119.3815	0.370	2	119.3815	0.137	2	120.1454	0.627	7	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2O)(CCHH)(CCO)(H)	O(CCC)	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2O)(CCHH)(CCO)(H)	O(CCC)	119.2690	0.000	1	119.2690	0.000	1	120.1454	0.627	7	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	O(CCC)	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	O(CCC)	121.0800	0.000	1	121.0800	0.000	1	120.1454	0.627	7	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]2O)(CH3)(CCO)(H)	O(CCC)	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]2O)(CH3)(CCO)(H)	O(CCC)	120.8250	0.000	1	120.8250	0.000	1	120.1454	0.627	7	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[5]HH)(CC[6]CH)(O)	C(C[6]C[6]2C)(CH3)(CCO)(H)	O(CCC)	C(CC[5]HH)(CC[6]CH)(O)	C(C[6]C[6]2C)(CH3)(CCO)(H)	O(CCC)	120.1160	0.000	1	120.1160	0.000	1	120.7596	1.989	11	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCCH)(O)	C(C[6]C[6]O[6]H)(CCHH)(CCO)(H)	O(CCC)	C(CC[6]CH)(CCCH)(O)	C(C[6]C[6]O[6]H)(CCHH)(CCO)(H)	O(CCC)	121.1675	2.078	2	121.1675	4.319	2	120.7596	1.989	11	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCHH)(O)	C(C[6]C[5a,6]N[6]H)(CCHH)(CCO)(H)	O(CCC)	C(CC[6]CH)(CCHH)(O)	C(C[6]C[5a,6]N[6]H)(CCHH)(CCO)(H)	O(CCC)	120.6080	0.000	1	120.6080	0.000	1	120.7596	1.989	11	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6,6a]C[6]H)(CCHH)(CCO)(H)	O(CCC)	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6,6a]C[6]H)(CCHH)(CCO)(H)	O(CCC)	119.7657	0.254	3	119.7657	0.065	3	120.7596	1.989	11	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6]N[6]H)(CCCH)(CCO)(H)	O(CCC)	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6]N[6]H)(CCCH)(CCO)(H)	O(CCC)	121.9890	0.000	1	121.9890	0.000	1	120.7596	1.989	11	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CH3)(CCO)(H)	O(CCC)	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CH3)(CCO)(H)	O(CCC)	119.8110	0.000	1	119.8110	0.000	1	120.7596	1.989	11	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CF3)(O)	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	O(CCC)	C(CC[6]CH)(CF3)(O)	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	O(CCC)	123.7890	0.000	1	123.7890	0.000	1	120.7596	1.989	11	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CH3)(O)	C(C[6]C[6]N[6]H)(CH3)(CCO)(H)	O(CCC)	C(CC[6]CH)(CH3)(O)	C(C[6]C[6]N[6]H)(CH3)(CCO)(H)	O(CCC)	120.4110	0.000	1	120.4110	0.000	1	120.7596	1.989	11	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:1:	3:	C-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(CC[6]2H)(CH3)(O)	C(C[6]C[6]2H)2(CCO)(H)	O(CCC)	C(CC[6]2H)(CH3)(O)	C(C[6]C[6]2H)2(CCO)(H)	O(CCC)	119.9090	0.000	1	119.9090	0.000	1	119.9090	0.000	1	120.5526	1.646	140	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:2:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CCHH)(O)	C(CC[5]HO)(CH3)(CCO)(OH)	O(CCC)	C(CCCO)(CCHH)(O)	C(CC[5]HO)(CH3)(CCO)(OH)	O(CCC)	118.9190	0.392	4	118.9190	0.154	4	119.4926	0.419	16	119.4250	0.580	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:2:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CCHH)(O)	C(CH3)2(CCO)(OH)	O(CCC)	C(CCCO)(CCHH)(O)	C(CH3)2(CCO)(OH)	O(CCC)	119.5789	0.547	7	119.5789	0.299	7	119.4926	0.419	16	119.4250	0.580	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:2:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CH3)(CCO)(OH)	O(CCC)	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CH3)(CCO)(OH)	O(CCC)	119.2620	0.000	1	119.2620	0.000	1	119.4926	0.419	16	119.4250	0.580	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:2:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CC[5,6]HH)(CCCO)(O)	C(CH3)2(CCO)(OH)	O(CCC)	C(CC[5,6]HH)(CCCO)(O)	C(CH3)2(CCO)(OH)	O(CCC)	120.1525	1.210	2	120.1525	1.464	2	119.4926	0.419	16	119.4250	0.580	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:2:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CC[5a]HH)(CCCO)(O)	C(CH3)2(CCO)(OH)	O(CCC)	C(CC[5a]HH)(CCCO)(O)	C(CH3)2(CCO)(OH)	O(CCC)	120.0080	0.000	1	120.0080	0.000	1	119.4926	0.419	16	119.4250	0.580	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:2:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:	C(CC[6]HH)(CCCO)(O)	C(CH3)2(CCO)(OC)	O(CCC)	C(CC[6]HH)(CCCO)(O)	C(CH3)2(CCO)(OC)	O(CCC)	119.5780	0.000	1	119.5780	0.000	1	119.4926	0.419	16	119.4250	0.580	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:2:	3:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:O-2:	C-3:	C(CC[5]CO)(CCCH)(O)	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	O(CCC)	C(CC[5]CO)(CCCH)(O)	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	O(CCC)	119.7345	0.771	2	119.7345	0.595	2	119.7147	0.299	3	119.4250	0.580	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:2:	3:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:O-2:	C-3:	C(CC[5]CO)(CH3)(O)	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	O(CCC)	C(CC[5]CO)(CH3)(O)	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	O(CCC)	119.6750	0.000	1	119.6750	0.000	1	119.7147	0.299	3	119.4250	0.580	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:2:	3:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:O-2:	C-3:	C(CC[6]CO)(CH3)(O)	C(C[6]C[6]N[6]H)(CH3)(CCO)(OH)	O(CCC)	C(CC[6]CO)(CH3)(O)	C(C[6]C[6]N[6]H)(CH3)(CCO)(OH)	O(CCC)	117.4750	0.000	1	117.4750	0.000	1	117.4750	0.000	1	119.4250	0.580	20	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CH3)(O)	C(CCHH)(CH3)(CCO)(COO)	O(CCC)	C(CC3)(CH3)(O)	C(CCHH)(CH3)(CCO)(COO)	O(CCC)	120.8220	0.000	1	120.8220	0.000	1	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CH3)(O)	C(CCHH)2(CCO)2	O(CCC)	C(CC3)(CH3)(O)	C(CCHH)2(CCO)2	O(CCC)	121.0140	0.572	3	121.0140	0.327	3	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CH3)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	O(CCC)	C(CC3)(CH3)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	O(CCC)	120.1360	0.000	1	120.1360	0.000	1	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	O(CCC)	C(CC3)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	O(CCC)	121.2940	0.000	1	121.2940	0.000	1	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CH3)(O)	C(CC[6a]HH)2(CCO)2	O(CCC)	C(CC3)(CH3)(O)	C(CC[6a]HH)2(CCO)2	O(CCC)	120.6043	0.806	3	120.6043	0.650	3	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CH3)(O)	C(CH3)2(CCO)2	O(CCC)	C(CC3)(CH3)(O)	C(CH3)2(CCO)2	O(CCC)	120.8920	0.000	1	120.8920	0.000	1	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)2(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	O(CCC)	C(CC3)2(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	O(CCC)	119.9950	0.000	1	119.9950	0.000	1	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)2(O)	C(CC[6a]HH)2(CCO)(COO)	O(CCC)	C(CC3)2(O)	C(CC[6a]HH)2(CCO)(COO)	O(CCC)	119.8385	0.179	4	119.8385	0.032	4	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CCCH)(CC3)(O)	C(CH3)2(CCO)(CNO)	O(CCC)	C(CCCH)(CC3)(O)	C(CH3)2(CCO)(CNO)	O(CCC)	117.6580	0.000	1	117.6580	0.000	1	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CCHH)(CC3)(O)	C(CCHH)2(CCO)2	O(CCC)	C(CCHH)(CC3)(O)	C(CCHH)2(CCO)2	O(CCC)	121.2685	0.251	2	121.2685	0.063	2	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CCHH)(CC3)(O)	C(CH3)2(CCH)(CCO)	O(CCC)	C(CCHH)(CC3)(O)	C(CH3)2(CCH)(CCO)	O(CCC)	121.1059	0.810	8	121.1059	0.656	8	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CCHH)(CC3)(O)	C(CH3)2(CCO)2	O(CCC)	C(CCHH)(CC3)(O)	C(CH3)2(CCO)2	O(CCC)	121.2262	0.718	4	121.2262	0.515	4	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CCHO)(CC3)(O)	C(CH3)2(CCH)(CCO)	O(CCC)	C(CCHO)(CC3)(O)	C(CH3)2(CCH)(CCO)	O(CCC)	121.4737	0.208	4	121.4737	0.043	4	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC[5,6]CH)(CC3)(O)	C(CCHH)(CH3)(CCH)(CCO)	O(CCC)	C(CC[5,6]CH)(CC3)(O)	C(CCHH)(CH3)(CCH)(CCO)	O(CCC)	120.4750	0.000	1	120.4750	0.000	1	120.7904	0.805	35	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(CH3)(O)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	O(CCC)	C(CCCN)(CH3)(O)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	O(CCC)	118.6050	0.000	1	118.6050	0.000	1	120.0280	4.050	2	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:3:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(CH3)(O)	C(CC[6a]HO)(CH3)(CCO)(NCH)	O(CCC)	C(CCCN)(CH3)(O)	C(CC[6a]HO)(CH3)(CCO)(NCH)	O(CCC)	121.4510	0.000	1	121.4510	0.000	1	120.0280	4.050	2	120.7492	0.904	37	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CBrCH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CBrCH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	122.6820	0.000	1	122.6820	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CH3)(O)	C(CCHH)2(CH3)(CCO)	O(CCC)	C(CC3)(CH3)(O)	C(CCHH)2(CH3)(CCO)	O(CCC)	120.7810	0.000	1	120.7810	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CH3)(O)	C(CCHW)(CH3)2(CCO)	O(CCC)	C(CC3)(CH3)(O)	C(CCHW)(CH3)2(CCO)	O(CCC)	121.4310	0.000	1	121.4310	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CH3)(O)	C(CH3)3(CCO)	O(CCC)	C(CC3)(CH3)(O)	C(CH3)3(CCO)	O(CCC)	121.6790	0.000	1	121.6790	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCCH)(CC3)(O)	C(CCHH)(CH3)2(CCO)	O(CCC)	C(CCCH)(CC3)(O)	C(CCHH)(CH3)2(CCO)	O(CCC)	121.4190	0.000	1	121.4190	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCCH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	O(CCC)	C(CCCH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	O(CCC)	119.4580	1.212	9	119.4580	1.470	9	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCCH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	O(CCC)	C(CCCH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	O(CCC)	119.1535	0.127	2	119.1535	0.016	2	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCCH)(CC3)(O)	C(CC[6a]HH)(CH3)2(CCO)	O(CCC)	C(CCCH)(CC3)(O)	C(CC[6a]HH)(CH3)2(CCO)	O(CCC)	121.1840	0.000	1	121.1840	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)2(CCO)	O(CCC)	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)2(CCO)	O(CCC)	121.3830	0.000	1	121.3830	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCCH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CCCH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	121.3051	0.911	8	121.3051	0.831	8	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCFF)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CCFF)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	123.5110	0.000	1	123.5110	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCFH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CCFH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	123.4727	0.465	3	123.4727	0.216	3	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCHH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	O(CCC)	C(CCHH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	O(CCC)	119.3630	0.000	2	119.3630	0.000	2	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCHH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	O(CCC)	C(CCHH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	O(CCC)	121.4510	0.000	1	121.4510	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCHH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CCHH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	121.2498	0.831	4	121.2498	0.691	4	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCHH)(CC3)(O)	C(CHHO)(CC3)(CH3)(CCO)	O(CCC)	C(CCHH)(CC3)(O)	C(CHHO)(CC3)(CH3)(CCO)	O(CCC)	120.5660	0.931	2	120.5660	0.866	2	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCHO)(CC3)(O)	C(CCHH)(CH3)2(CCO)	O(CCC)	C(CCHO)(CC3)(O)	C(CCHH)(CH3)2(CCO)	O(CCC)	120.1910	0.000	1	120.1910	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCHS)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CCHS)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	122.4950	0.000	1	122.4950	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[3]CH)(CC3)(O)	C(CCHH)2(CH3)(CCO)	O(CCC)	C(CC[3]CH)(CC3)(O)	C(CCHH)2(CH3)(CCO)	O(CCC)	119.9515	0.741	4	119.9515	0.549	4	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[5]HH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CC[5]HH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	121.7180	0.000	1	121.7180	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[6]HH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CC[6]HH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	120.4540	1.247	4	120.4540	1.554	4	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[6a]3)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CC[6a]3)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	115.9390	0.000	1	115.9390	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[6a]CH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CC[6a]CH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	120.5940	0.000	1	120.5940	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CHHN)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CHHN)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	122.4405	0.708	2	122.4405	0.501	2	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CHHO)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CHHO)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	120.9257	1.120	4	120.9257	1.255	4	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CHHP)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CHHP)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	122.4130	0.000	1	122.4130	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CHHS)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CHHS)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	122.1980	0.000	1	122.1980	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CN[5]HH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CN[5]HH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	121.9050	0.000	1	121.9050	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CN[5a]CH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CN[5a]CH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	121.3297	0.515	3	121.3297	0.265	3	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CPdCH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	C(CPdCH)(CC3)(O)	C(CH3)3(CCO)	O(CCC)	122.8310	0.000	1	122.8310	0.000	1	120.9099	2.220	65	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C[5]-4:C-4:C-4:C-3:	C-3:	C(CC[5]CC)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	O(CCC)	C(CC[5]CC)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	O(CCC)	121.0170	0.000	1	121.0170	0.000	1	121.0170	0.000	1	120.9115	2.186	66	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP2_SP2_SP3	C	C	O	5:4:1:	3:1:1:1:	3:	C-5:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CRu3C)(CH3)(O)	C(CCO)(H)3	O(CCC)	C(CRu3C)(CH3)(O)	C(CCO)(H)3	O(CCC)	120.8520	0.000	1	120.8520	0.000	1	120.8520	0.000	1	120.8520	0.000	1	121.3938	10.296	36913	121.3938	10.296	36913
930	490	863	0:SP3_SP2_SP3	C	C	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:O-1:	C[6,6]-4:C-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(CC[6,6]CH)(O)	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6,6]CH)(O)	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	O(CC[6a]C)	119.1050	0.000	1	119.1050	0.000	1	119.1050	0.000	1	119.1050	0.000	1	119.1050	0.000	1	119.1050	0.000	1