930	490	899	0:SP2_SP-NON_SP3	C	C	C	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:C-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CH3)(C)	C(CC[6a]C)(H)3	C(CC[6a]C)	C(C[6a]C[6a]2)(CH3)(C)	C(CC[6a]C)(H)3	C(CC[6a]C)	109.4430	0.000	1	109.4430	0.000	1	109.4430	0.000	1	109.4430	0.000	1	118.9176	49.829	11	118.9176	49.829	11
930	490	899	0:SP2_SP-NON_SP3	C	C	C	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	C(CCO)	C(CH3)(C)(O)	C(CCO)(H)3	C(CCO)	117.1460	0.000	1	117.1460	0.000	1	117.1460	0.000	1	117.1460	0.000	1	118.9176	49.829	11	118.9176	49.829	11
930	490	899	0:SP2_SP-NON_SP3	C	C	C	4:1:1:	3:3:3:1:	3:	C-4:C-1:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(C)(H)	C(CCH)2(CCO)(H)	C(CCH)	C(CCCH)(C)(H)	C(CCH)2(CCO)(H)	C(CCH)	121.9720	0.000	1	121.9720	0.000	1	121.9720	0.000	1	121.9720	0.000	1	118.9176	49.829	11	118.9176	49.829	11
930	490	899	0:SP2_SP-NON_SP3	C	C	C	4:1:1:	4:3:1:1:	3:	C-4:C-1:C-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(C)2	C(CHHP)(CCC)(H)2	C(CCC)	C(CCHH)(C)2	C(CHHP)(CCC)(H)2	C(CCC)	110.7035	0.097	2	110.7035	0.009	2	110.7035	0.009	2	110.7035	0.009	2	118.9176	49.829	11	118.9176	49.829	11
930	490	899	0:SP2_SP-NON_SP3	C	C	C	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)	C(CCO)	C(CCHN)(C)(O)	C(CCCH)(CCO)(NCH)(H)	C(CCO)	117.5480	0.000	1	117.5480	0.000	1	117.5480	0.000	1	117.5480	0.000	1	118.9176	49.829	11	118.9176	49.829	11
930	490	899	0:SP2_SP-NON_SP3	C	C	C	4:1:1:	4:4:3:1:	3:	C-4:C-1:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(C)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CCH)	C(CC[5]CH)(C)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CCH)	129.3570	0.000	2	129.3570	0.000	2	129.3570	0.000	2	129.3570	0.000	2	118.9176	49.829	11	118.9176	49.829	11
930	490	899	0:SP2_SP-NON_SP3	C	C	C	4:3:1:	3:3:3:4:	3:	C-4:B[5]-3:C-1:	C[6a]-3:B[5]-3:C-3:C-4:	C-3:	C(CC[6a]B[5]C)(B[5]O[5]2)(C)	C(C[6a]C[6a]2)(B[5]O[5]2)(CB[5]C)(CH3)	C(CB[5]C)	C(CC[6a]B[5]C)(B[5]O[5]2)(C)	C(C[6a]C[6a]2)(B[5]O[5]2)(CB[5]C)(CH3)	C(CB[5]C)	122.9165	0.972	2	122.9165	0.945	2	122.9165	0.945	2	122.9165	0.945	2	118.9176	49.829	11	118.9176	49.829	11
930	490	899	0:SP2_SP-NON_SP3	C	C	C	4:3:1:	4:3:1:1:	3:	C-4:C-3:C-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(C)	C(CCHH)(CCC)(H)2	C(CCC)	C(CCHH)(CCH)(C)	C(CCHH)(CCC)(H)2	C(CCC)	116.0310	0.000	1	116.0310	0.000	1	116.0310	0.000	1	116.0310	0.000	1	118.9176	49.829	11	118.9176	49.829	11
930	490	901	0:SP2_SP1_SP3	C	C	N	2:4:1:	3:1:1:1:	3:	O-2:C-4:N-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(OC[6])(CCl3)(N)	C(CNO)(Cl)3	N(CCO)	C(OC[6])(CCl3)(N)	C(CNO)(Cl)3	N(CCO)	129.1840	0.000	1	129.1840	0.000	1	129.1840	0.000	1	129.1840	0.000	1	127.0836	513.482	7	127.0836	513.482	7
930	490	901	0:SP2_SP1_SP3	C	C	N	3:4:1:	3:1:1:1:	3:	N-3:C-4:N-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(NC[6a]H)(CCl3)(N)	C(CNN)(Cl)3	N(CCN)	C(NC[6a]H)(CCl3)(N)	C(CNN)(Cl)3	N(CCN)	114.3990	0.000	1	114.3990	0.000	1	114.3990	0.000	1	114.3990	0.000	1	127.0836	513.482	7	127.0836	513.482	7
930	490	901	0:SP2_SP1_SP3	C	C	N	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	N(CCO)	C(CH3)(N)(O)	C(CNO)(H)3	N(CCO)	177.2490	0.000	1	177.2490	0.000	1	177.2490	0.000	1	177.2490	0.000	1	127.0836	513.482	7	127.0836	513.482	7
930	490	901	0:SP2_SP1_SP3	C	C	N	4:2:1:	3:3:3:1:	3:	C-4:N-2:N-1:	C-3:N-3:N-3:Cl-1:	C-3:	C(CClNN)(NC)(N)	C(CNN)(NOO)2(Cl)	N(CCN)	C(CClNN)(NC)(N)	C(CNN)(NOO)2(Cl)	N(CCN)	114.8750	0.000	1	114.8750	0.000	1	114.8750	0.000	1	114.8750	0.000	1	127.0836	513.482	7	127.0836	513.482	7
930	490	901	0:SP2_SP1_SP3	C	C	N	4:2:1:	4:3:1:1:	3:	C-4:O-2:N-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(ONi)(N)	C(NNiCC)(CNO)(H)2	N(CCO)	C(CHHN)(ONi)(N)	C(NNiCC)(CNO)(H)2	N(CCO)	118.2710	0.000	1	118.2710	0.000	1	118.2710	0.000	1	118.2710	0.000	1	127.0836	513.482	7	127.0836	513.482	7
930	490	901	0:SP2_SP1_SP3	C	C	N	4:3:1:	3:3:3:1:	3:	C-4:C-3:N-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(CCC)(N)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	N(CCC)	C(CC[6a]CH)(CCC)(N)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	N(CCC)	117.8035	0.254	2	117.8035	0.064	2	117.8035	0.064	2	117.8035	0.064	2	127.0836	513.482	7	127.0836	513.482	7
930	490	902	0:SP2_SP2_SP3	C	C	C[3]	3:4:1:	3:1:1:1:	4:3:3:	C[3]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[3]-4:N[3]-3:C-3:	C(C[3]C[3]N[3])(CH3)(H)	C(CC[3]H)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	C(C[3]C[3]N[3])(CH3)(H)	C(CC[3]H)(H)3	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	124.7143	1.663	3	124.7143	2.766	3	124.7143	2.766	3	124.7143	2.766	3	122.5386	17.686	26	122.5386	17.686	26
930	490	902	0:SP2_SP2_SP3	C	C	C[3]	3:4:1:	3:3:1:1:	4:3:3:	C[3]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:	C(C[3]C[3]2)(CHHN)(H)	C(CC[3]H)(NHS)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH)	C(C[3]C[3]2)(CHHN)(H)	C(CC[3]H)(NHS)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH){2|C<4>,4|C<3>}	122.3790	0.000	1	122.3790	0.000	1	122.3790	0.000	1	122.3790	0.000	1	122.5386	17.686	26	122.5386	17.686	26
930	490	902	0:SP2_SP2_SP3	C	C	C[3]	3:4:1:	3:4:1:1:	4:3:3:	C[3]-3:C-4:Cl-1:	C-3:C-4:H-1:H-1:	C[3]-4:C[3]-3:C-3:	C(C[3]C[3]2)(CCHH)(Cl)	C(CC[3]Cl)(CCHH)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	C(C[3]C[3]2)(CCHH)(Cl)	C(CC[3]Cl)(CCHH)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	132.0780	0.434	2	132.0780	0.188	2	132.0780	0.188	2	132.0780	0.188	2	122.5386	17.686	26	122.5386	17.686	26
930	490	902	0:SP2_SP2_SP3	C	C	C[3]	3:4:2:	3:3:3:2:	4:4:3:	C[3]-3:C-4:Se-2:	C[6a]-3:C[6a]-3:C-3:O-2:	C[3]-4:C[3]-4:C-3:	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	C(C[6a]C[6a]2)2(CC[3]Se)(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC)	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	C(C[6a]C[6a]2)2(CC[3]Se)(OH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC){2|C<3>}	127.4380	0.000	1	127.4380	0.000	1	127.4380	0.000	1	127.4380	0.000	1	122.5386	17.686	26	122.5386	17.686	26
930	490	902	0:SP2_SP2_SP3	C	C	C[3]	3:4:2:	3:4:1:1:	4:2:3:	C[3]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C[3]-4:N[3]-2:C-3:	C(C[3]C[3]N[3])(CCHH)(NO)	C(CC[3]N)(CCHH)(H)2	C[3](C[3]C[6a]2N[3])(N[3]C[3])(CCN)	C(C[3]C[3]N[3])(CCHH)(NO)	C(CC[3]N)(CCHH)(H)2	C[3](C[3]C[6a]2N[3])(N[3]C[3])(CCN){4|C<3>}	118.5950	0.419	2	118.5950	0.175	2	118.5950	0.175	2	118.5950	0.175	2	122.5386	17.686	26	122.5386	17.686	26
930	490	902	0:SP2_SP2_SP3	C	C	C[3]	3:4:3:	3:2:1:1:	4:3:3:	C[3]-3:C-4:C-3:	C-3:C-2:H-1:H-1:	C[3]-4:C[3]-3:C-3:	C(C[3]C[3]2)(CCHH)(COO)	C(CC[3]C)(CC)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	C(C[3]C[3]2)(CCHH)(COO)	C(CC[3]C)(CC)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	124.8160	0.092	2	124.8160	0.008	2	124.8160	0.008	2	124.8160	0.008	2	122.5386	17.686	26	122.5386	17.686	26
930	490	902	0:SP2_SP2_SP3	C	C	C[3]	3:4:4:	3:1:1:1:	3:4:3:	C[3]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[3]-3:C[3]-4:C-3:	C(C[3]C[3]2)(CH3)2	C(CC[3]C)(H)3	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC)	C(C[3]C[3]2)(CH3)2	C(CC[3]C)(H)3	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC){2|C<4>}	121.4885	1.016	2	121.4885	1.032	2	121.4885	1.032	2	121.4885	1.032	2	122.5386	17.686	26	122.5386	17.686	26
930	490	902	0:SP2_SP2_SP3	C	C	C[3]	3:4:4:	3:3:3:1:	4:4:3:	C[3]-3:C-4:S-4:	C[6a]-3:C-3:C-3:H-1:	C[3]-4:C[3]-4:C-3:	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C[3](C[3]C[3]HH)2(CCS)	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C[3](C[3]C[3]HH)2(CCS)	127.4330	0.000	1	127.4330	0.000	1	127.4330	0.000	1	127.4330	0.000	1	122.5386	17.686	26	122.5386	17.686	26
930	490	902	0:SP2_SP2_SP3	C	C	C[3]	3:4:4:	3:4:1:1:	4:3:3:	C[3]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C[3]-4:N[3]-3:C-3:	C(C[3]C[3]N[3])(CCHH)(CC3)	C(CC[3]C)(CHHO)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	C(C[3]C[3]N[3])(CCHH)(CC3)	C(CC[3]C)(CHHO)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	117.6337	0.498	6	117.6337	0.248	6	117.6337	0.248	6	117.6337	0.248	6	122.5386	17.686	26	122.5386	17.686	26
930	490	902	0:SP2_SP2_SP3	C	C	C[3]	3:4:4:	3:4:4:4:	4:3:3:	C[3]-3:C-4:C-4:	C-3:C-4:C-4:C-4:	C[3]-4:N[3]-3:C-3:	C(C[3]C[3]N[3])(CCHH)(CC3)	C(CC[3]C)(CH3)3	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	C(C[3]C[3]N[3])(CCHH)(CC3)	C(CC[3]C)(CH3)3	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	122.4755	0.588	6	122.4755	0.345	6	122.4755	0.345	6	122.4755	0.345	6	122.5386	17.686	26	122.5386	17.686	26
930	490	908	0:SP2_SP2_SP3	C	C	Se	4:3:3:	4:3:1:1:	4:4:3:	C-4:Se-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(SeCC)(CCF)	C(CCHH)(CSeC)(H)2	Se(CH3)2(CCC)	C(CCHH)(SeCC)(CCF)	C(CCHH)(CSeC)(H)2	Se(CH3)2(CCC)	120.6930	0.000	1	120.6930	0.000	1	120.6930	0.000	1	120.6930	0.000	1	120.6930	0.000	1	120.6930	0.000	1
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	3:1:1:1:	3:3:	S-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:	C(SC[6])(CH3)(O)	C(COS)(H)3	S(C[6]C[6]2)(CCO)	C(SC[6])(CH3)(O)	C(COS)(H)3	S(C[6]C[6]2)(CCO)	111.8870	0.815	2	111.8870	0.664	2	111.8870	0.664	2	112.8003	4.855	26	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	3:1:1:1:	3:3:	S-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CH3)(O)	C(COS)(H)3	S(C[6a]C[6a,6a]2)(CCO)	C(SC[6a])(CH3)(O)	C(COS)(H)3	S(C[6a]C[6a,6a]2)(CCO)	112.9267	0.251	3	112.9267	0.063	3	112.8764	5.170	24	112.8003	4.855	26	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	3:1:1:1:	3:3:	S-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CH3)(O)	C(COS)(H)3	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CH3)(O)	C(COS)(H)3	S(C[6a]C[6a]2)(CCO)	112.8692	2.437	21	112.8692	5.939	21	112.8764	5.170	24	112.8003	4.855	26	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	3:1:1:1:	4:3:	S-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3x6]-4:C-3:	C(SC[3x6])(CH3)(O)	C(COS)(H)3	S(C[3x6]C[6,6,6a]3)(CCO)	C(SC[3x6])(CH3)(O)	C(COS)(H)3	S(C[3x6]C[6,6,6a]3)(CCO)	111.5235	0.537	2	111.5235	0.288	2	111.5235	0.288	2	113.5815	6.243	8	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	3:1:1:1:	4:3:	S-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:	C(SC[4])(CH3)(O)	C(COS)(H)3	S(C[4]C[6a]C[4]N[4])(CCO)	C(SC[4])(CH3)(O)	C(COS)(H)3	S(C[4]C[6a]C[4]N[4])(CCO)	110.5280	0.000	1	110.5280	0.000	1	110.5280	0.000	1	113.5815	6.243	8	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	3:1:1:1:	4:3:	S-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(SC[6])(CH3)(O)	C(COS)(H)3	S(C[6]C[6,6]C[6]H)(CCO)	C(SC[6])(CH3)(O)	C(COS)(H)3	S(C[6]C[6,6]C[6]H)(CCO)	115.0154	1.958	5	115.0154	3.835	5	115.0154	3.835	5	113.5815	6.243	8	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	3:4:3:2:	3:3:	S-2:C-4:O-1:	C-3:C-4:C-3:O-2:	C[6a]-3:C-3:	C(SC[6a])(CCCO)(O)	C(CC[6a]O)(CH3)(COS)(ON)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCCO)(O)	C(CC[6a]O)(CH3)(COS)(ON)	S(C[6a]C[6a]2)(CCO)	112.6660	0.000	1	112.6660	0.000	1	112.6660	0.000	1	112.6660	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:1:1:	3:3:	S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCHH)(H)	C(CCHH)(CHS)(H)2	S(C[6a]C[6a]2)(CCH)	C(SC[6a])(CCHH)(H)	C(CCHH)(CHS)(H)2	S(C[6a]C[6a]2)(CCH)	108.1160	0.000	1	108.1160	0.000	1	108.1160	0.000	1	112.5880	6.377	16	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:1:1:	3:3:	S-2:C-4:O-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CBrCH)(O)	C(CCHN)(COS)(Br)(H)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CBrCH)(O)	C(CCHN)(COS)(Br)(H)	S(C[6a]C[6a]2)(CCO)	116.6190	0.000	1	116.6190	0.000	1	116.6190	0.000	1	112.5880	6.377	16	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:1:1:	3:3:	S-2:C-4:O-1:	C-4:C-3:F-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCFH)(O)	C(CH3)(COS)(F)(H)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCFH)(O)	C(CH3)(COS)(F)(H)	S(C[6a]C[6a]2)(CCO)	113.7680	0.000	1	113.7680	0.000	1	113.7680	0.000	1	112.5880	6.377	16	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:1:1:	3:3:	S-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCHH)(O)	C(CCHH)(COS)(H)2	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCHH)(O)	C(CCHH)(COS)(H)2	S(C[6a]C[6a]2)(CCO)	111.9845	1.256	10	111.9845	1.577	10	112.5312	4.831	13	112.5880	6.377	16	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:1:1:	3:3:	S-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCHH)(O)	C(CC[5]HH)(COS)(H)2	S(C[6a]C[6a,6a]C[6a])(CCO)	C(SC[6a])(CCHH)(O)	C(CC[5]HH)(COS)(H)2	S(C[6a]C[6a,6a]C[6a])(CCO)	113.1350	0.000	1	113.1350	0.000	1	112.5312	4.831	13	112.5880	6.377	16	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:1:1:	3:3:	S-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCHH)(O)	C(CC[6a]CH)(COS)(H)2	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCHH)(O)	C(CC[6a]CH)(COS)(H)2	S(C[6a]C[6a]2)(CCO)	111.1810	0.000	1	111.1810	0.000	1	112.5312	4.831	13	112.5880	6.377	16	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:1:1:	3:3:	S-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCHH)(O)	C(CC[6a]HS)(COS)(H)2	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCHH)(O)	C(CC[6a]HS)(COS)(H)2	S(C[6a]C[6a]2)(CCO)	118.7440	0.000	1	118.7440	0.000	1	112.5312	4.831	13	112.5880	6.377	16	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:3:1:	3:3:	S-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCHN)(O)	C(CC[6a]HS)(COS)(NCH)(H)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCHN)(O)	C(CC[6a]HS)(COS)(NCH)(H)	S(C[6a]C[6a]2)(CCO)	111.5580	0.000	1	111.5580	0.000	1	111.5580	0.000	1	111.5580	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:3:2:	3:3:	S-2:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:	C(SC[6a])(CCCO)(H)	C(CH3)(CHS)(COO)(OH)	S(C[6a]C[6a]2)(CCH)	C(SC[6a])(CCCO)(H)	C(CH3)(CHS)(COO)(OH)	S(C[6a]C[6a]2)(CCH)	110.5080	0.000	1	110.5080	0.000	1	110.5080	0.000	1	112.3065	2.972	4	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:3:2:	3:3:	S-2:C-4:O-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:	C(SC[6a])(CCCO)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCCO)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	S(C[6a]C[6a]2)(CCO)	114.6440	0.000	1	114.6440	0.000	1	112.9060	2.301	3	112.3065	2.972	4	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:3:3:2:	3:3:	S-2:C-4:O-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:	C(SC[6a])(CCCO)(O)	C(CH3)(CCO)(COS)(OH)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCCO)(O)	C(CH3)(CCO)(COS)(OH)	S(C[6a]C[6a]2)(CCO)	112.0370	0.267	2	112.0370	0.071	2	112.9060	2.301	3	112.3065	2.972	4	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:4:3:1:	3:3:	S-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCCH)(O)	C(CC[6a]CH)(CH3)(COS)(H)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCCH)(O)	C(CC[6a]CH)(CH3)(COS)(H)	S(C[6a]C[6a]2)(CCO)	111.5120	0.699	2	111.5120	0.488	2	111.1897	0.556	3	111.1897	0.556	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:4:3:1:	3:3:	S-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCCH)(O)	C(CH3)2(COS)(H)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCCH)(O)	C(CH3)2(COS)(H)	S(C[6a]C[6a]2)(CCO)	110.5450	0.000	1	110.5450	0.000	1	111.1897	0.556	3	111.1897	0.556	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:4:3:1:	4:3:	S-2:C-4:S-1:	C-4:C-4:C-3:H-1:	C[4]-4:C-3:	C(SC[4])(CCCH)(S)	C(CCHH)(CH3)(CSS)(H)	S(C[4]S[4]2C)(CCS)	C(SC[4])(CCCH)(S)	C(CCHH)(CH3)(CSS)(H)	S(C[4]S[4]2C)(CCS)	109.8430	0.000	1	109.8430	0.000	1	109.8430	0.000	1	109.8430	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:4:3:2:	3:3:	S-2:C-4:O-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-3:	C(SC[6a])(CCCO)(O)	C(CC[6a]HO)(CH3)(COS)(OH)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCCO)(O)	C(CC[6a]HO)(CH3)(COS)(OH)	S(C[6a]C[6a]2)(CCO)	112.4790	0.000	1	112.4790	0.000	1	112.4790	0.000	1	112.4790	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:4:3:3:	3:3:	S-2:C-4:O-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-3:	C(SC[6a])(CC3)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CC3)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	S(C[6a]C[6a]2)(CCO)	112.9310	0.000	1	112.9310	0.000	1	113.3680	0.382	2	113.3680	0.382	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:4:3:3:	3:3:	S-2:C-4:O-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-3:	C(SC[6a])(CC3)(O)	C(CH3)2(CNO)(COS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CC3)(O)	C(CH3)2(CNO)(COS)	S(C[6a]C[6a]2)(CCO)	113.8050	0.000	1	113.8050	0.000	1	113.3680	0.382	2	113.3680	0.382	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:4:4:3:	3:3:	S-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[5]-3:C-3:	C(SC[5])(CC3)(O)	C(CH3)3(COS)	S(C[5]C[5]S[5])(CCO)	C(SC[5])(CC3)(O)	C(CH3)3(COS)	S(C[5]C[5]S[5])(CCO)	115.4470	0.000	1	115.4470	0.000	1	115.4470	0.000	1	115.0897	0.180	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:1:	4:4:4:3:	3:3:	S-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(SC[6a])(CC3)(O)	C(CH3)3(COS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CC3)(O)	C(CH3)3(COS)	S(C[6a]C[6a]2)(CCO)	114.9110	0.412	2	114.9110	0.169	2	114.9110	0.169	2	115.0897	0.180	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:2:	3:3:1:1:	4:3:	N-2:C-4:S-2:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(NC[6a])(CCHH)(SC)	C(CC[6a]N)(CNS)(H)2	S(CC[6a]HH)(CCN)	C(NC[6a])(CCHH)(SC)	C(CC[6a]N)(CNS)(H)2	S(CC[6a]HH)(CCN)	113.9210	0.339	2	113.9210	0.115	2	114.2033	0.297	3	114.2033	0.297	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:2:	3:3:1:1:	4:3:	N-2:C-4:S-2:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(NC[6a])(CCHH)(SC)	C(CC[6a]N)(CNS)(H)2	S(CH3)(CCN)	C(NC[6a])(CCHH)(SC)	C(CC[6a]N)(CNS)(H)2	S(CH3)(CCN)	114.7680	0.000	1	114.7680	0.000	1	114.2033	0.297	3	114.2033	0.297	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:3:	4:3:1:1:	3:3:	S-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C[5]-3:C-3:	C(SC[5])(CCHH)(CBrH)	C(CCHH)(CCS)(H)2	S(C[5]N[5]2)(CCC)	C(SC[5])(CCHH)(CBrH)	C(CCHH)(CCS)(H)2	S(C[5]N[5]2)(CCC)	121.2010	0.000	1	121.2010	0.000	1	121.2010	0.000	1	117.2557	23.302	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:3:	4:3:1:1:	3:3:	S-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCHH)(CCH)	C(CCHH)(CCS)(H)2	S(C[6a]C[6a]2)(CCC)	C(SC[6a])(CCHH)(CCH)	C(CCHH)(CCS)(H)2	S(C[6a]C[6a]2)(CCC)	111.8730	0.000	1	111.8730	0.000	1	115.2830	23.256	2	117.2557	23.302	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	2:4:3:	4:3:1:1:	3:3:	S-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(SC[6a])(CCHH)(CCH)	C(CHHO)(CCS)(H)2	S(C[6a]C[6a]2)(CCC)	C(SC[6a])(CCHH)(CCH)	C(CHHO)(CCS)(H)2	S(C[6a]C[6a]2)(CCC)	118.6930	0.000	1	118.6930	0.000	1	115.2830	23.256	2	117.2557	23.302	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	3:2:4:	3:3:1:1:	3:3:	C-3:S-2:C-4:	C-3:C-3:H-1:H-1:	C[5a]-3:C-3:	C(CC[6a]H)(SC[5a])(CCHH)	C(CCS)(COO)(H)2	S(C[5a]C[5a]S[5a])(CCC)	C(CC[6a]H)(SC[5a])(CCHH)	C(CCS)(COO)(H)2	S(C[5a]C[5a]S[5a])(CCC)	115.6440	0.000	1	115.6440	0.000	1	115.6440	0.000	1	116.0485	0.327	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	3:2:4:	3:3:1:1:	3:3:	C-3:S-2:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]H)(SC[6a])(CHHN)	C(CCS)(NCS)(H)2	S(C[6a]C[6a]2)(CCC)	C(CC[6a]H)(SC[6a])(CHHN)	C(CCS)(NCS)(H)2	S(C[6a]C[6a]2)(CCC)	116.4530	0.000	1	116.4530	0.000	1	116.4530	0.000	1	116.0485	0.327	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	3:2:4:	3:3:3:1:	3:3:	C[5]-3:S-2:C-4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	C(CC[5]S)(COO)2(H)	S(C[6a]C[6a]2)(CC[5]C)	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	C(CC[5]S)(COO)2(H)	S(C[6a]C[6a]2)(CC[5]C)	114.0330	0.000	1	114.0330	0.000	1	114.0330	0.000	1	114.0330	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	3:2:4:	3:4:1:1:	3:3:	C[5]-3:S-2:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:	C(C[5]C[5]2)(SC[6a])(CCHH)	C(CC[5]S)(CH3)(H)2	S(C[6a]C[6a]2)(CC[5]C)	C(C[5]C[5]2)(SC[6a])(CCHH)	C(CC[5]S)(CH3)(H)2	S(C[6a]C[6a]2)(CC[5]C)	119.6400	0.000	1	119.6400	0.000	1	119.6400	0.000	1	119.6400	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CC[5a]H)(CH3)(SC)	C(CCS)(H)3	S(CCHH)(CCC)	C(CC[5a]H)(CH3)(SC)	C(CCS)(H)3	S(CCHH)(CCC)	118.3125	0.906	2	118.3125	0.820	2	117.3306	6.969	7	116.3904	8.716	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CC[5a]H)(CH3)(SC)	C(CCS)(H)3	S(CH3)(CCC)	C(CC[5a]H)(CH3)(SC)	C(CCS)(H)3	S(CH3)(CCC)	116.9378	3.094	5	116.9378	9.573	5	117.3306	6.969	7	116.3904	8.716	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	3:4:2:	3:1:1:1:	4:3:	N-3:C-4:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(NPtH)(CH3)(SC)	C(CNS)(H)3	S(CCHH)(CCN)	C(NPtH)(CH3)(SC)	C(CNS)(H)3	S(CCHH)(CCN)	113.1000	0.274	2	113.1000	0.075	2	113.1000	0.075	2	116.3904	8.716	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	3:4:2:	4:3:1:1:	4:3:	C-3:C-4:S-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]H)(CCHH)(SC)	C(CH3)(CCS)(H)2	S(CH3)(CCC)	C(CC[5a]H)(CCHH)(SC)	C(CH3)(CCS)(H)2	S(CH3)(CCC)	118.4355	0.367	2	118.4355	0.135	2	118.2775	0.126	4	119.2136	4.476	5	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	3:4:2:	4:3:1:1:	4:3:	C-3:C-4:S-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]H)(CCHH)(SC)	C(CHHO)(CCS)(H)2	S(CF3)(CCC)	C(CC[6a]H)(CCHH)(SC)	C(CHHO)(CCS)(H)2	S(CF3)(CCC)	118.1195	0.377	2	118.1195	0.142	2	118.2775	0.126	4	119.2136	4.476	5	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	3:4:2:	4:3:1:1:	4:3:	N-3:C-4:S-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(NB[3x3,3x5,12x6]H)(CCHH)(SC)	C(CH3)(CNS)(H)2	S(CCHH)(CCN)	C(NB[3x3,3x5,12x6]H)(CCHH)(SC)	C(CH3)(CNS)(H)2	S(CCHH)(CCN)	122.9580	0.000	1	122.9580	0.000	1	122.9580	0.000	1	119.2136	4.476	5	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:1:1:1:	3:3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(SC)(O)	C(COS)(H)3	S(CCO)2	C(CH3)(SC)(O)	C(COS)(H)3	S(CCO)2	116.3355	7.652	2	116.3355	58.547	2	116.3355	58.547	2	116.3355	58.547	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:1:1:1:	4:3:	C-4:S-2:O-1:	C-3:F-1:F-1:F-1:	C-4:C-3:	C(CF3)(SC)(O)	C(COS)(F)3	S(CC3)(CCO)	C(CF3)(SC)(O)	C(COS)(F)3	S(CC3)(CCO)	113.3185	0.189	2	113.3185	0.036	2	113.3185	0.036	2	113.0886	0.671	20	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:1:1:1:	4:3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(O)	C(COS)(H)3	S(CC3)(CCO)	C(CH3)(SC)(O)	C(COS)(H)3	S(CC3)(CCO)	112.7690	0.000	1	112.7690	0.000	1	113.0631	0.741	18	113.0886	0.671	20	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:1:1:1:	4:3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(O)	C(COS)(H)3	S(CCCH)(CCO)	C(CH3)(SC)(O)	C(COS)(H)3	S(CCCH)(CCO)	114.8470	0.000	1	114.8470	0.000	1	113.0631	0.741	18	113.0886	0.671	20	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:1:1:1:	4:3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(O)	C(COS)(H)3	S(CCHH)(CCO)	C(CH3)(SC)(O)	C(COS)(H)3	S(CCHH)(CCO)	113.1393	0.507	4	113.1393	0.257	4	113.0631	0.741	18	113.0886	0.671	20	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:1:1:1:	4:3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(O)	C(COS)(H)3	S(CC[6a]CH)(CCO)	C(CH3)(SC)(O)	C(COS)(H)3	S(CC[6a]CH)(CCO)	112.0120	0.000	1	112.0120	0.000	1	113.0631	0.741	18	113.0886	0.671	20	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:1:1:1:	4:3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(O)	C(COS)(H)3	S(CC[6a]HH)(CCO)	C(CH3)(SC)(O)	C(COS)(H)3	S(CC[6a]HH)(CCO)	112.9381	0.893	8	112.9381	0.797	8	113.0631	0.741	18	113.0886	0.671	20	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:1:1:1:	4:3:	C-4:S-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(O)	C(COS)(H)3	S(CP[6]HH)(CCO)	C(CH3)(SC)(O)	C(COS)(H)3	S(CP[6]HH)(CCO)	113.1483	0.922	3	113.1483	0.850	3	113.0631	0.741	18	113.0886	0.671	20	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:2:1:1:	4:3:	C-4:S-2:H-1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C(CHHS)(SC)(H)	C(CHS)(SC)(H)2	S(CHHN)(CCH)	C(CHHS)(SC)(H)	C(CHS)(SC)(H)2	S(CHHN)(CCH)	116.2050	0.711	2	116.2050	0.506	2	116.2050	0.506	2	116.2050	0.506	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:3:1:1:	4:3:	C-4:S-2:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(SC)(H)	C(CHS)(NCC)(H)2	S(CCHH)(CCH)	C(CHHN)(SC)(H)	C(CHS)(NCC)(H)2	S(CCHH)(CCH)	116.9330	0.000	1	116.9330	0.000	1	116.9330	0.000	1	113.9930	17.287	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:3:1:1:	4:3:	C-4:S-2:S-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(SC)(S)	C(C[6a]C[6a]2)(CSS)(H)2	S(CC[6a]CH)(CCS)	C(CC[6a]HH)(SC)(S)	C(C[6a]C[6a]2)(CSS)(H)2	S(CC[6a]CH)(CCS)	111.0530	0.000	1	111.0530	0.000	1	111.0530	0.000	1	113.9930	17.287	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:3:2:1:	4:3:	C-4:S-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C[6]-4:C-3:	C(CC[6a]HO)(SC[6])(O)	C(C[6a]C[6a]2)(COS)(OC)(H)	S(C[6]C[6]O[6]H)(CCO)	C(CC[6a]HO)(SC[6])(O)	C(C[6a]C[6a]2)(COS)(OC)(H)	S(C[6]C[6]O[6]H)(CCO)	112.9715	0.452	2	112.9715	0.204	2	112.9715	0.204	2	112.9715	0.204	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:3:2:2:	4:3:	C-4:S-2:S-1:	C-3:C-3:O-2:O-2:	C-4:C-3:	C(CCOO)(SC)(S)	C(CCO)(CSS)(OC)2	S(CH3)(CCS)	C(CCOO)(SC)(S)	C(CCO)(CSS)(OC)2	S(CH3)(CCS)	112.0520	0.000	1	112.0520	0.000	1	112.0520	0.000	1	112.0520	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:4:3:1:	3:3:	C-4:S-2:O-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-3:	C(CN[5]CH)(SC[6a])(O)	C(N[5]C[5]2)(CCCH)(COS)(H)	S(C[6a]C[6a,6a]C[6a])(CCO)	C(CN[5]CH)(SC[6a])(O)	C(N[5]C[5]2)(CCCH)(COS)(H)	S(C[6a]C[6a,6a]C[6a])(CCO)	109.7720	0.000	1	109.7720	0.000	1	111.7210	7.597	2	111.7210	7.597	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	3:4:3:1:	3:3:	C-4:S-2:O-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C-3:	C(CN[5]CH)(SC[6a])(O)	C(N[5]C[5]2)(CCHH)(COS)(H)	S(C[6a]C[6a]2)(CCO)	C(CN[5]CH)(SC[6a])(O)	C(N[5]C[5]2)(CCHH)(COS)(H)	S(C[6a]C[6a]2)(CCO)	113.6700	0.000	1	113.6700	0.000	1	111.7210	7.597	2	111.7210	7.597	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:1:1:	3:3:	C-4:S-2:O-1:	C[5]-4:C-3:Br-1:H-1:	C[6a]-3:C-3:	C(CC[5]BrH)(SC[6a])(O)	C(C[5]C[5]O[5]H)(COS)(Br)(H)	S(C[6a]C[6a]2)(CCO)	C(CC[5]BrH)(SC[6a])(O)	C(C[5]C[5]O[5]H)(COS)(Br)(H)	S(C[6a]C[6a]2)(CCO)	110.2750	0.000	1	110.2750	0.000	1	110.2750	0.000	1	110.5120	0.099	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:1:1:	3:3:	C-4:S-2:O-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[5]HH)(SC[6a])(O)	C(C[5]C[5,6a]C[5]C)(COS)(H)2	S(C[6a]C[6a]2)(CCO)	C(CC[5]HH)(SC[6a])(O)	C(C[5]C[5,6a]C[5]C)(COS)(H)2	S(C[6a]C[6a]2)(CCO)	110.3910	0.000	1	110.3910	0.000	1	110.3910	0.000	1	110.5120	0.099	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:1:1:	3:3:	C-4:S-2:O-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6]HH)(SC[6a])(O)	C(C[6]N[5a,6]C[6]H)(COS)(H)2	S(C[6a]C[6a]2)(CCO)	C(CC[6]HH)(SC[6a])(O)	C(C[6]N[5a,6]C[6]H)(COS)(H)2	S(C[6a]C[6a]2)(CCO)	110.8700	0.000	1	110.8700	0.000	1	110.8700	0.000	1	110.5120	0.099	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:1:1:	4:3:	C-4:S-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(O)	C(CCHH)(COS)(H)2	S(CCHH)(CCO)	C(CCHH)(SC)(O)	C(CCHH)(COS)(H)2	S(CCHH)(CCO)	113.4942	0.899	5	113.4942	0.809	5	113.1568	1.330	6	113.4754	1.763	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:1:1:	4:3:	C-4:S-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(O)	C(CC[6a]CH)(COS)(H)2	S(CC3)(CCO)	C(CCHH)(SC)(O)	C(CC[6a]CH)(COS)(H)2	S(CC3)(CCO)	111.4700	0.000	1	111.4700	0.000	1	113.1568	1.330	6	113.4754	1.763	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:1:1:	4:3:	C-4:S-2:O-1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C-3:	C(CC[5]HH)(SC[5,6])(O)	C(C[5]C[5]O[5]C)(COS)(H)2	S(C[5,6]C[5,5,6]C[5,6]H)(CCO)	C(CC[5]HH)(SC[5,6])(O)	C(C[5]C[5]O[5]C)(COS)(H)2	S(C[5,6]C[5,5,6]C[5,6]H)(CCO)	112.9420	0.000	1	112.9420	0.000	1	112.9420	0.000	1	113.4754	1.763	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:1:1:	4:3:	C-4:S-2:O-1:	C[6]-4:C-3:Cl-1:Cl-1:	C-4:C-3:	C(CC[6]Cl2)(SC)(O)	C(C[6]C[6,6a]C[6]H)(COS)(Cl)2	S(CCCH)(CCO)	C(CC[6]Cl2)(SC)(O)	C(C[6]C[6,6a]C[6]H)(COS)(Cl)2	S(CCCH)(CCO)	116.0340	0.000	1	116.0340	0.000	1	116.0340	0.000	1	113.4754	1.763	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:1:1:	4:3:	C-4:S-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(SC)(O)	C(C[6]C[6]O[6]H)(COS)(H)2	S(CCHH)(CCO)	C(CC[6]HH)(SC)(O)	C(C[6]C[6]O[6]H)(COS)(H)2	S(CCHH)(CCO)	113.3620	0.000	1	113.3620	0.000	1	113.3620	0.000	1	113.4754	1.763	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:2:1:	4:3:	C-4:S-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(SC)(O)	C(CC[6a]HO)(COS)(OC)(H)	S(CC[6a]CH)(CCO)	C(CCHO)(SC)(O)	C(CC[6a]HO)(COS)(OC)(H)	S(CC[6a]CH)(CCO)	111.1910	0.000	1	111.1910	0.000	1	111.1910	0.000	1	111.1910	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:3:1:	3:1:	C-4:S-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(SH)(O)	C(CCHH)(COS)(NCH)(H)	S(CCO)(H)	C(CCHN)(SH)(O)	C(CCHH)(COS)(NCH)(H)	S(CCO)(H)	118.9365	1.480	2	118.9365	2.190	2	118.9365	2.190	2	118.9365	2.190	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:3:1:	4:3:	C-4:S-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(SC)(O)	C(CC[6a]HH)(COS)(NCC)(H)	S(CH3)(CCO)	C(CCHN)(SC)(O)	C(CC[6a]HH)(COS)(NCC)(H)	S(CH3)(CCO)	114.6900	0.000	1	114.6900	0.000	1	114.6900	0.000	1	112.1692	1.202	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:3:1:	4:3:	C-4:S-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(SC)(O)	C(C[5]C[5]2H)(COS)2(H)	S(CC3)(CCO)	C(CC[5]CH)(SC)(O)	C(C[5]C[5]2H)(COS)2(H)	S(CC3)(CCO)	111.8732	0.695	6	111.8732	0.483	6	111.8732	0.483	6	112.1692	1.202	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:3:3:1:	4:3:	C-4:S-2:O-1:	C[5]-4:C-3:C-3:H-1:	C[3x6]-4:C-3:	C(CC[5]CH)(SC[3x6])(O)	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	S(C[3x6]C[6,6]3)(CCO)	C(CC[5]CH)(SC[3x6])(O)	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	S(C[3x6]C[6,6]3)(CCO)	111.7970	0.216	2	111.7970	0.047	2	111.7970	0.047	2	112.1692	1.202	9	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:4:3:1:	4:3:	C-4:S-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(SC)(O)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	S(CH3)(CCO)	C(CCCH)(SC)(O)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	S(CH3)(CCO)	113.0160	0.000	1	113.0160	0.000	1	113.0160	0.000	1	113.0160	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:4:3:3:	3:2:	C-4:S-2:O-1:	C-4:C-4:C-3:N-3:	C-3:S-2:	C(CCCN)(SS)(O)	C(CH3)2(COS)(NCH)	S(CCO)(SC)	C(CCCN)(SS)(O)	C(CH3)2(COS)(NCH)	S(CCO)(SC)	113.7045	0.739	2	113.7045	0.546	2	113.7045	0.546	2	113.7045	0.546	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:1:	4:4:3:3:	3:3:	C-4:S-2:O-1:	C[5]-4:C-4:C-3:C-3:	C[6a]-3:C-3:	C(CC[5]CC)(SC[6a])(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	S(C[6a]C[6a]2)(CCO)	C(CC[5]CC)(SC[6a])(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	S(C[6a]C[6a]2)(CCO)	117.3240	0.571	2	117.3240	0.326	2	117.3240	0.326	2	117.3240	0.326	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:2:	3:1:1:1:	3:2:	C-4:S-2:S-2:	C-3:H-1:H-1:H-1:	C-3:S-2:	C(CH3)(SNi)(SS)	C(CSS)(H)3	S(CCS)(SNi)	C(CH3)(SNi)(SS)	C(CSS)(H)3	S(CCS)(SNi)	117.0725	0.326	2	117.0725	0.106	2	116.8953	0.147	3	116.8953	0.147	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:2:	3:1:1:1:	3:2:	C-4:S-2:S-2:	C-3:H-1:H-1:H-1:	C-3:S-2:	C(CH3)(SPt)(SS)	C(CSS)(H)3	S(CCS)(SPt)	C(CH3)(SPt)(SS)	C(CSS)(H)3	S(CCS)(SPt)	116.5410	0.000	1	116.5410	0.000	1	116.8953	0.147	3	116.8953	0.147	3	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:2:	3:3:1:1:	4:3:	C-4:N-2:S-2:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(NS)(SC)	C(C[6a]C[6a]2)(CNS)(H)2	S(CC[6a]HH)(CCN)	C(CC[6a]HH)(NS)(SC)	C(C[6a]C[6a]2)(CNS)(H)2	S(CC[6a]HH)(CCN)	110.6770	0.000	1	110.6770	0.000	1	110.6770	0.000	1	110.6770	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:2:	4:3:1:1:	4:3:	C-4:N-2:S-2:	C[3]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[3]HH)(NC[6a])(SC)	C(C[3]C[6a]C[3]N[3])(CNS)(H)2	S(CH3)(CCN)	C(CC[3]HH)(NC[6a])(SC)	C(C[3]C[6a]C[3]N[3])(CNS)(H)2	S(CH3)(CCN)	114.2920	0.000	1	114.2920	0.000	1	114.2920	0.000	1	113.8955	0.526	4	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:2:	4:3:1:1:	4:3:	C-4:N-2:S-2:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(NC[6a])(SC)	C(C[5]C[6a]N[5]2)(CNS)(H)2	S(CH3)(CCN)	C(CC[5]HH)(NC[6a])(SC)	C(C[5]C[6a]N[5]2)(CNS)(H)2	S(CH3)(CCN)	114.1290	0.752	2	114.1290	0.566	2	113.7633	0.684	3	113.8955	0.526	4	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:2:2:	4:3:1:1:	4:3:	C-4:N-2:S-2:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(NC[6a])(SC)	C(C[5]C[6a]N[5]O[5])(CNS)(H)2	S(CH3)(CCN)	C(CC[5]HH)(NC[6a])(SC)	C(C[5]C[6a]N[5]O[5])(CNS)(H)2	S(CH3)(CCN)	113.0320	0.000	1	113.0320	0.000	1	113.7633	0.684	3	113.8955	0.526	4	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-3:S-2:	C(CH3)(CCN)(SS)	C(CCS)(H)3	S(CCC)(SC)	C(CH3)(CCN)(SS)	C(CCS)(H)3	S(CCC)(SC)	113.9810	0.195	2	113.9810	0.038	2	113.9810	0.038	2	113.9810	0.038	2	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCH)(SC)	C(CCS)(H)3	S(CH3)(CCC)	C(CH3)(CCH)(SC)	C(CCS)(H)3	S(CH3)(CCC)	119.6506	0.652	7	119.6506	0.425	7	119.6506	0.425	7	119.6506	0.425	7	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:3:2:	3:3:1:1:	4:3:	C-4:C-3:S-2:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(CCH)(SC)	C(CC[5]C[6])(CCS)(H)2	S(CH3)(CCC)	C(CCHH)(CCH)(SC)	C(CC[5]C[6])(CCS)(H)2	S(CH3)(CCC)	111.8640	0.000	1	111.8640	0.000	1	111.8640	0.000	1	112.6220	0.746	5	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:3:2:	3:3:1:1:	4:3:	C-4:N-3:S-2:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(NPtH)(SC)	C(C[6a]C[6a]2)(CNS)(H)2	S(CCHH)(CCN)	C(CC[6a]HH)(NPtH)(SC)	C(C[6a]C[6a]2)(CNS)(H)2	S(CCHH)(CCN)	112.8115	0.869	4	112.8115	0.755	4	112.8115	0.755	4	112.6220	0.746	5	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:3:2:	4:3:1:1:	4:3:	C-4:C-3:S-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(CCC)(SC)	C(CCHH)(CCS)(H)2	S(CF3)(CCC)	C(CCHH)(CCC)(SC)	C(CCHH)(CCS)(H)2	S(CF3)(CCC)	117.2390	0.314	2	117.2390	0.099	2	117.2390	0.099	2	114.9397	3.746	6	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:3:2:	4:3:1:1:	4:3:	C-4:N-3:S-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NPtH)(SC)	C(CH3)(CNS)(H)2	S(CCHH)(CCN)	C(CCHH)(NPtH)(SC)	C(CH3)(CNS)(H)2	S(CCHH)(CCN)	113.7900	0.961	4	113.7900	0.924	4	113.7900	0.924	4	114.9397	3.746	6	113.9710	8.042	179	113.9710	8.042	179
930	490	909	0:SP2_SP2_SP3	C	C	S	4:3:2:	4:3:2:1:	4:3:	C-4:C-3:S-2:	C[6]-4:C-3:S-2:H-1:	C-4:C-3:	C(CC[6]HS)(CCC)(SC)	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	S(CCHH)(CCC)	C(CC[6]HS)(CCC)(SC)	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	S(CCHH)(CCC)	114.9140	0.000	1	114.9140	0.000	1	114.9140	0.000	1	114.9140	0.000	1	113.9710	8.042	179	113.9710	8.042	179
930	490	917	0:SP2_SP3_SP3	C	C	P[4]	4:4:3:	3:4:3:1:	3:3:3:2:	C-4:P[4]-4:C-3:	C[6a]-3:P[6]-4:C-3:H-1:	N[4]-3:N[4]-3:C-3:N-2:	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	P[4](N[4]P[4]C)2(CCC)(NC)	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	P[4](N[4]P[4]C)2(CCC)(NC){1|N<3>}	119.5930	1.055	2	119.5930	1.113	2	119.5930	1.113	2	119.5930	1.113	2	119.5930	1.113	2	119.5930	1.113	2
930	490	921	0:SP2_SP3_SP3	C	C	Se	2:3:4:	4:3:1:1:	3:3:	Se-2:C-3:C-4:	P-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(SeC[6a])(CC[6]H)(CHHP)	C(PC[6a]2O)(CSeC)(H)2	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CC[6]H)(CHHP)	C(PC[6a]2O)(CSeC)(H)2	Se(C[6a]C[6a]2)(CCC)	115.4130	0.000	1	115.4130	0.000	1	115.4130	0.000	1	115.4130	0.000	1	114.0836	4.106	12	114.0836	4.106	12
930	490	921	0:SP2_SP3_SP3	C	C	Se	2:4:1:	3:1:1:1:	3:3:	Se-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(SeC[6a])(CH3)(O)	C(CSeO)(H)3	Se(C[6a]C[6a]2)(CCO)	C(SeC[6a])(CH3)(O)	C(CSeO)(H)3	Se(C[6a]C[6a]2)(CCO)	112.1750	0.000	1	112.1750	0.000	1	112.1750	0.000	1	112.1750	0.000	1	114.0836	4.106	12	114.0836	4.106	12
930	490	921	0:SP2_SP3_SP3	C	C	Se	2:4:3:	3:4:4:2:	3:3:	Se-2:C-4:C-3:	C-3:C-4:C-4:O-2:	C[6a]-3:C-3:	C(SeC[6a])(CCCO)(CCH)	C(CSeC)(CH3)2(OH)	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CCCO)(CCH)	C(CSeC)(CH3)2(OH)	Se(C[6a]C[6a]2)(CCC)	113.0692	0.471	4	113.0692	0.222	4	113.1428	0.194	5	113.1428	0.194	5	114.0836	4.106	12	114.0836	4.106	12
930	490	921	0:SP2_SP3_SP3	C	C	Se	2:4:3:	3:4:4:2:	3:3:	Se-2:C-4:C-3:	C-3:C-4:C-4:O-2:	C[6a]-3:C-3:	C(SeC[6a])(CCCO)(CCS)	C(CSeC)(CH3)2(OH)	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CCCO)(CCS)	C(CSeC)(CH3)2(OH)	Se(C[6a]C[6a]2)(CCC)	113.4370	0.000	1	113.4370	0.000	1	113.1428	0.194	5	113.1428	0.194	5	114.0836	4.106	12	114.0836	4.106	12
930	490	921	0:SP2_SP3_SP3	C	C	Se	2:4:3:	4:3:1:1:	3:3:	Se-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(SeC[6a])(CCHH)(CCF)	C(CCHH)(CSeC)(H)2	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CCHH)(CCF)	C(CCHH)(CSeC)(H)2	Se(C[6a]C[6a]2)(CCC)	116.9860	0.000	1	116.9860	0.000	1	114.0325	17.446	2	114.0325	17.446	2	114.0836	4.106	12	114.0836	4.106	12
930	490	921	0:SP2_SP3_SP3	C	C	Se	2:4:3:	4:3:1:1:	3:3:	Se-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(SeC[6a])(CCHH)(CHS)	C(CCHH)(CSeC)(H)2	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CCHH)(CHS)	C(CCHH)(CSeC)(H)2	Se(C[6a]C[6a]2)(CCC)	111.0790	0.000	1	111.0790	0.000	1	114.0325	17.446	2	114.0325	17.446	2	114.0836	4.106	12	114.0836	4.106	12
930	490	921	0:SP2_SP3_SP3	C	C	Se	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:Se-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CC[5a]H)(CH3)(SeC)	C(CSeC)(H)3	Se(CH3)(CCC)	C(CC[5a]H)(CH3)(SeC)	C(CSeC)(H)3	Se(CH3)(CCC)	116.9730	0.505	2	116.9730	0.255	2	116.9730	0.255	2	116.9730	0.255	2	114.0836	4.106	12	114.0836	4.106	12
930	490	921	0:SP2_SP3_SP3	C	C	Se	3:4:2:	3:3:3:2:	3:3:	C[3]-3:C-4:Se-2:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C-3:	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	C(C[6a]C[6a]2)2(CC[3]Se)(OH)	Se(C[6a]C[6a]2)(CC[3]C)	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	C(C[6a]C[6a]2)2(CC[3]Se)(OH)	Se(C[6a]C[6a]2)(CC[3]C)	113.6900	0.000	1	113.6900	0.000	1	113.6900	0.000	1	113.6900	0.000	1	114.0836	4.106	12	114.0836	4.106	12
930	490	922	0:SP2_SP3_SP3	C	C	S[6]	3:4:3:	3:4:1:1:	3:3:3:	S[6]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C(S[6]C[6,6a]2)(CCHH)(CCH)	C(CS[6]C)(CCHH)(H)2	S[6](C[6,6a]C[6,6a]C[6a])2(CCC)	C(S[6]C[6,6a]2)(CCHH)(CCH)	C(CS[6]C)(CCHH)(H)2	S[6](C[6,6a]C[6,6a]C[6a])2(CCC){1|O<2>,2|H<1>,4|C<3>}	119.0420	0.000	1	119.0420	0.000	1	119.0420	0.000	1	119.0420	0.000	1	119.0420	0.000	1	119.0420	0.000	1
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	3:4:1:	4:3:1:1:	3:	C-3:C-4:Br-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CCHH)(Br)	C(CCHH)(CBrC)(H)2	Br(CCC)	C(CC[6a]C)(CCHH)(Br)	C(CCHH)(CBrC)(H)2	Br(CCC)	111.6300	0.000	1	111.6300	0.000	1	111.6300	0.000	1	111.6300	0.000	1	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:2:1:	4:3:2:1:	3:	C-4:P-2:Br-1:	C[3]-4:C-3:O-2:H-1:	C-3:	C(CC[3]HO)(PC[6a])(Br)	C(C[3]C[3]2H)(CBrP)(OC)(H)	Br(CCP)	C(CC[3]HO)(PC[6a])(Br)	C(C[3]C[3]2H)(CBrP)(OC)(H)	Br(CCP)	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	3:3:1:1:	3:	C-4:C-3:Br-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CHH)(Br)	C(C[6a]C[6a,6a]C[6a])(CBrC)(H)2	Br(CCC)	C(CC[6a]HH)(CHH)(Br)	C(C[6a]C[6a,6a]C[6a])(CBrC)(H)2	Br(CCC)	112.2570	0.000	1	112.2570	0.000	1	112.2570	0.000	1	112.1032	3.295	5	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	3:3:1:1:	3:	C-4:C-3:Br-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CBrC)(Br)	C(N[5]C[5]2)(CBrC)(H)2	Br(CCC)	C(CN[5]HH)(CBrC)(Br)	C(N[5]C[5]2)(CBrC)(H)2	Br(CCC)	115.0380	0.000	1	115.0380	0.000	1	112.0897	6.571	3	112.1032	3.295	5	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	3:3:1:1:	3:	C-4:C-3:Br-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CBrH)(Br)	C(N[5]C[5]2)(CBrC)(H)2	Br(CCC)	C(CN[5]HH)(CBrH)(Br)	C(N[5]C[5]2)(CBrC)(H)2	Br(CCC)	110.6155	0.320	2	110.6155	0.103	2	112.0897	6.571	3	112.1032	3.295	5	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	3:3:1:1:	3:	C-4:C-3:Br-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CBrH)(Br)	C(N[5a]C[5a]2)(CBrC)(H)2	Br(CCC)	C(CN[5a]HH)(CBrH)(Br)	C(N[5a]C[5a]2)(CBrC)(H)2	Br(CCC)	111.9900	0.000	1	111.9900	0.000	1	111.9900	0.000	1	112.1032	3.295	5	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	3:3:2:1:	3:	C-4:C-3:Br-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CCH)(Br)	C(C[6a]C[6a]2)(CBrC)(OH)(H)	Br(CCC)	C(CC[6a]HO)(CCH)(Br)	C(C[6a]C[6a]2)(CBrC)(OH)(H)	Br(CCC)	112.9870	0.000	1	112.9870	0.000	1	112.9870	0.000	1	112.9870	0.000	1	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	3:3:3:1:	3:	C-4:C-3:Br-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(Br)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	Br(CCC)	C(CC[6a]CH)(CHH)(Br)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	Br(CCC)	115.5420	0.000	1	115.5420	0.000	1	115.5420	0.000	1	113.6863	2.584	3	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	3:3:3:1:	3:	C-4:C-3:Br-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CCH)(Br)	C(C[6a]C[6a]2)2(CBrC)(H)	Br(CCC)	C(CC[6a]2H)(CCH)(Br)	C(C[6a]C[6a]2)2(CBrC)(H)	Br(CCC)	112.7585	0.057	2	112.7585	0.003	2	112.7585	0.003	2	113.6863	2.584	3	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	3:3:4:1:	3:	C-4:C-3:Br-1:	C[6a]-3:C-3:C-4:H-1:	C-3:	C(CC[6a]CH)(CC[6a]Br)(Br)	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	Br(CCC)	C(CC[6a]CH)(CC[6a]Br)(Br)	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	Br(CCC)	116.8084	0.752	5	116.8084	0.565	5	116.8084	0.565	5	116.8084	0.565	5	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	3:4:3:3:	3:	C-4:C-3:Br-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(CHH)(Br)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	Br(CCC)	C(CC[6a]CC)(CHH)(Br)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	Br(CCC)	114.2000	0.000	1	114.2000	0.000	1	114.2000	0.000	1	114.2000	0.000	1	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	4:3:1:1:	3:	C-4:C-3:Br-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(Br)	C(CCHH)(CBrC)(H)2	Br(CCC)	C(CCHH)(CCH)(Br)	C(CCHH)(CBrC)(H)2	Br(CCC)	110.9180	0.000	1	110.9180	0.000	1	113.4003	4.958	3	114.6813	3.967	6	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	4:3:1:1:	3:	C-4:C-3:Br-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(Br)	C(CC[5]HH)(CBrC)(H)2	Br(CCC)	C(CCHH)(CCH)(Br)	C(CC[5]HH)(CBrC)(H)2	Br(CCC)	115.2220	0.000	1	115.2220	0.000	1	113.4003	4.958	3	114.6813	3.967	6	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	4:3:1:1:	3:	C-4:C-3:Br-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(Br)	C(CN[5]HH)(CBrC)(H)2	Br(CCC)	C(CCHH)(CHH)(Br)	C(CN[5]HH)(CBrC)(H)2	Br(CCC)	114.0610	0.000	1	114.0610	0.000	1	113.4003	4.958	3	114.6813	3.967	6	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	4:3:1:1:	3:	C-4:C-3:Br-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5,6]HH)(CHH)(Br)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	Br(CCC)	C(CC[5,5,6]HH)(CHH)(Br)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	Br(CCC)	115.7780	0.000	1	115.7780	0.000	1	115.7780	0.000	1	114.6813	3.967	6	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	4:3:1:1:	3:	C-4:C-3:Br-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(Br)	C(C[6]C[6]2C)(CBrC)(H)2	Br(CCC)	C(CC[6]HH)(CHH)(Br)	C(C[6]C[6]2C)(CBrC)(H)2	Br(CCC)	115.9490	0.000	1	115.9490	0.000	1	116.0545	0.022	2	114.6813	3.967	6	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	4:3:1:1:	3:	C-4:C-3:Br-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHN)(Br)	C(C[6]C[6]2H)(CBrC)(H)2	Br(CCC)	C(CC[6]HH)(CHN)(Br)	C(C[6]C[6]2H)(CBrC)(H)2	Br(CCC)	116.1600	0.000	1	116.1600	0.000	1	116.0545	0.022	2	114.6813	3.967	6	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	4:3:2:1:	3:	C-4:C-3:Br-1:	C[3x6]-4:C-3:C-2:H-1:	C-3:	C(CC[3x6]CH)(CHH)(Br)	C(C[3x6]C[6,6]3)(CBrC)(CN)(H)	Br(CCC)	C(CC[3x6]CH)(CHH)(Br)	C(C[3x6]C[6,6]3)(CBrC)(CN)(H)	Br(CCC)	117.1960	0.000	1	117.1960	0.000	1	117.1960	0.000	1	117.1960	0.000	1	114.2070	4.407	28	114.2070	4.407	28
930	490	924	0:SP2_SP-NON_SP3	C	C	Br	4:3:1:	4:4:3:1:	3:	C-4:C-3:Br-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CC[6a]H)(Br)	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	Br(CCC)	C(CC[6]CH)(CC[6a]H)(Br)	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	Br(CCC)	113.3822	0.410	4	113.3822	0.168	4	113.3822	0.168	4	113.3822	0.168	4	114.2070	4.407	28	114.2070	4.407	28
930	490	927	0:SP2_SP2_SP3	C	C	B[6a]	3:4:2:	3:4:1:1:	3:3:3:	B[6a]-3:C-4:C-2:	C-3:C-4:H-1:H-1:	N[6a]-3:N[6a]-3:C-3:	C(B[6a]N[6a]2)(CCHH)(CC)	C(CB[6a]C)(CCHH)(H)2	B[6a](N[6a]C[6a,6a]H)2(CCC)	C(B[6a]N[6a]2)(CCHH)(CC)	C(CB[6a]C)(CCHH)(H)2	B[6a](N[6a]C[6a,6a]H)2(CCC){3|C<3>}	119.6020	0.000	1	119.6020	0.000	1	119.6020	0.000	1	119.6020	0.000	1	119.6020	0.000	1	119.6020	0.000	1
930	490	930	0:SP2_SP2_SP2	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]O[5])(CCHH)(CCO)	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]O[5])(CCHH)(CCO)	117.9040	0.000	1	117.9040	0.000	1	117.9040	0.000	1	117.9040	0.000	1	117.9040	0.000	1	117.9040	0.000	1
930	490	930	0:SP2_SP2_SP3	C	C	C	2:3:4:	4:3:1:1:	4:3:1:	Se-2:C-3:C-4:	P-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(SeC[6a])(CC[6]H)(CHHP)	C(PC[6a]2O)(CSeC)(H)2	C(C[6]C[6]2H)(CSeC)(H)	C(SeC[6a])(CC[6]H)(CHHP)	C(PC[6a]2O)(CSeC)(H)2	C(C[6]C[6]2H)(CSeC)(H)	123.1060	0.000	1	123.1060	0.000	1	123.1060	0.000	1	123.1060	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	2:4:3:	N-2:C-4:C-3:	C-3:F-1:F-1:F-1:	N-2:C-4:C-3:	C(NC[6a])(CF3)(CCN)	C(CCN)(F)3	C(NC[6a])(CF3)(CCN)	C(NC[6a])(CF3)(CCN)	C(CCN)(F)3	C(NC[6a])(CF3)(CCN)	117.7450	0.354	2	117.7450	0.125	2	117.7450	0.125	2	117.7983	0.129	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	2:4:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(NC[6a])(CH3)(CCN)	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(NC[6a])(CH3)(CCN)	117.8026	0.366	25	117.8026	0.134	25	117.8026	0.134	25	117.7983	0.129	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:1:1:	O-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(OC[6])(CH3)(CHH)	C(CCO)(H)3	C(CCO)(H)2	C(OC[6])(CH3)(CHH)	C(CCO)(H)3	C(CCO)(H)2	124.5760	0.000	1	124.5760	0.000	1	124.5760	0.000	1	124.5760	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a])(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	C(NC[6a])(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6])(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6])(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	120.0888	0.628	4	120.0888	0.395	4	116.5976	5.339	39	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6])(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NC[6])(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	119.6680	0.204	2	119.6680	0.041	2	116.5976	5.339	39	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	119.9190	0.417	3	119.9190	0.174	3	116.5976	5.339	39	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.4578	1.240	26	115.4578	1.539	26	116.5976	5.339	39	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	120.8590	0.000	1	120.8590	0.000	1	116.5976	5.339	39	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]N)(CCN)(H)	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]N)(CCN)(H)	114.7400	0.000	1	114.7400	0.000	1	116.5976	5.339	39	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	116.3420	0.000	1	116.3420	0.000	1	116.5976	5.339	39	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NN[5a])(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NN[5a])(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	114.0140	0.000	1	114.0140	0.000	1	116.5976	5.339	39	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-1:	C(NC[6a])(CH3)(CCO)	C(CCN)(H)3	C(CCN)2(O)	C(NC[6a])(CH3)(CCO)	C(CCN)(H)3	C(CCN)2(O)	118.0675	0.699	2	118.0675	0.489	2	117.8327	0.410	3	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-1:	C(NN[6])(CH3)(CCO)	C(CCN)(H)3	C(CCH)(CCN)(O)	C(NN[6])(CH3)(CCO)	C(CCN)(H)3	C(CCH)(CCN)(O)	117.3630	0.000	1	117.3630	0.000	1	117.8327	0.410	3	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:1:	O-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OIn[5,6,6])(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(OIn[5,6,6])(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	119.0320	0.000	1	119.0320	0.000	1	119.0320	0.000	1	116.6628	5.225	44	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:2:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(CN)	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(CN)	117.7153	0.251	7	117.7153	0.063	7	117.7153	0.063	7	117.9386	0.614	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:2:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(CCN)2(NO)	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(CCN)2(NO)	117.4915	1.842	2	117.4915	3.393	2	117.9643	2.367	3	117.9386	0.614	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:2:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(CC[6a]O)(CCN)(NN)	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(CC[6a]O)(CCN)(NN)	118.9100	0.000	1	118.9100	0.000	1	117.9643	2.367	3	117.9386	0.614	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:2:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:S-2:	C(NC[6a])(CH3)(CCS)	C(CCN)(H)3	C(CCN)2(SS)	C(NC[6a])(CH3)(CCS)	C(CCN)(H)3	C(CCN)2(SS)	118.6815	0.436	2	118.6815	0.190	2	118.6815	0.190	2	117.9386	0.614	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:3:	N-2:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:C-3:	C(NC[6a])(CF3)(CCC)	C(CCN)(F)3	C(CC[6a]S)(CCN)(COO)	C(NC[6a])(CF3)(CCC)	C(CCN)(F)3	C(CC[6a]S)(CCN)(COO)	115.3860	0.000	1	115.3860	0.000	1	115.3860	0.000	1	117.6915	2.528	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	C(CCC)(CCN)2	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	C(CCC)(CCN)2	118.7202	0.917	4	118.7202	0.840	4	117.6434	2.047	17	117.6915	2.528	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CHN)(COO)	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CHN)(COO)	121.0480	0.000	1	121.0480	0.000	1	117.6434	2.047	17	117.6915	2.528	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	C(CC[6a]H)(CCN)2	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	C(CC[6a]H)(CCN)2	116.9670	1.107	8	116.9670	1.226	8	117.6434	2.047	17	117.6915	2.528	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	C(CC[6a]O)(CCN)2	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	C(CC[6a]O)(CCN)2	117.0680	0.382	4	117.0680	0.146	4	117.6434	2.047	17	117.6915	2.528	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:C-3:	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]H)(CCH)(CCN)	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]H)(CCH)(CCN)	118.9430	0.000	1	118.9430	0.000	1	117.7170	3.006	2	117.6915	2.528	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:C-3:	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(NCuO)(CCN)2	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(NCuO)(CCN)2	116.4910	0.000	1	116.4910	0.000	1	117.7170	3.006	2	117.6915	2.528	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	P-3:C-3:C-3:	C(NC[6a])(CH3)(CCP)	C(CCN)(H)3	C(PC[6a]2)(CCN)2	C(NC[6a])(CH3)(CCP)	C(CCN)(H)3	C(PC[6a]2)(CCN)2	120.7640	0.000	1	120.7640	0.000	1	120.7640	0.000	1	117.6915	2.528	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	3:4:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Ga)(CH3)(CCN)	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Ga)(CH3)(CCN)	119.0870	0.134	2	119.0870	0.018	2	119.0870	0.018	2	119.0870	0.018	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	4:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(NC[6a])(CH3)(CCO)	C(CCN)(H)3	C(CH3)(CCN)(O)	C(NC[6a])(CH3)(CCO)	C(CCN)(H)3	C(CH3)(CCN)(O)	115.4250	0.000	1	115.4250	0.000	1	115.4250	0.000	1	117.3290	2.593	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	4:3:1:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	P-4:C-3:H-1:	C(NC[6a])(CH3)(CHP)	C(CCN)(H)3	C(PC[6a]3)(CCN)(H)	C(NC[6a])(CH3)(CHP)	C(CCN)(H)3	C(PC[6a]3)(CCN)(H)	117.9637	1.214	3	117.9637	1.473	3	117.9637	1.473	3	117.3290	2.593	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:1:1:1:	4:3:2:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(CH3)(CCN)(NN)	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	C(CH3)(CCN)(NN)	118.3515	0.500	2	118.3515	0.250	2	118.3515	0.250	2	118.3515	0.250	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:3:1:1:	3:1:1:	O-2:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(OC[6a])(CHHN)(CHH)	C(CCO)(NCC)(H)2	C(CCO)(H)2	C(OC[6a])(CHHN)(CHH)	C(CCO)(NCC)(H)2	C(CCO)(H)2	124.6793	2.457	3	124.6793	6.037	3	124.6793	6.037	3	124.6793	6.037	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:3:1:1:	3:3:1:	O-2:C-4:C-3:	C-3:C-3:F-1:F-1:	C-3:C-3:H-1:	C(OC[6a])(CCFF)(CCH)	C(CCO)2(F)2	C(CCF)(CCO)(H)	C(OC[6a])(CCFF)(CCH)	C(CCO)2(F)2	C(CCF)(CCO)(H)	127.8600	0.639	4	127.8600	0.408	4	127.8600	0.408	4	127.8600	0.408	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:4:3:1:	3:3:1:	N-2:C-4:C-3:	C-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(NC[6a])(CCCH)(CCH)	C(CN[5]O)(CH3)(CCN)(H)	C(CC[6a]H)(CCN)(H)	C(NC[6a])(CCCH)(CCH)	C(CN[5]O)(CH3)(CCN)(H)	C(CC[6a]H)(CCN)(H)	120.0530	0.133	2	120.0530	0.018	2	120.0530	0.018	2	120.0530	0.018	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:4:4:2:	3:3:1:	Se-2:C-4:C-3:	C-3:C-4:C-4:O-2:	C-3:C-3:H-1:	C(SeC[6a])(CCCO)(CCH)	C(CSeC)(CH3)2(OH)	C(CSeC)(CCC)(H)	C(SeC[6a])(CCCO)(CCH)	C(CSeC)(CH3)2(OH)	C(CSeC)(CCC)(H)	121.8623	0.353	4	121.8623	0.125	4	121.8623	0.125	4	121.8623	0.125	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	3:4:4:2:	3:4:3:	Se-2:C-4:C-3:	C-3:C-4:C-4:O-2:	S-3:C-4:C-3:	C(SeC[6a])(CCCO)(CCS)	C(CSeC)(CH3)2(OH)	C(SC[6a]O)(CCHH)(CSeC)	C(SeC[6a])(CCCO)(CCS)	C(CSeC)(CH3)2(OH)	C(SC[6a]O)(CCHH)(CSeC)	128.9210	0.000	1	128.9210	0.000	1	128.9210	0.000	1	128.9210	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:3:1:1:	3:1:1:	S-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:Br-1:H-1:	C(SC[5])(CCHH)(CBrH)	C(CCHH)(CCS)(H)2	C(CCS)(Br)(H)	C(SC[5])(CCHH)(CBrH)	C(CCHH)(CCS)(H)2	C(CCS)(Br)(H)	120.5320	0.000	1	120.5320	0.000	1	120.5320	0.000	1	120.5320	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:3:1:1:	3:2:1:	N-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(NN[5a])(CCHH)(COO)	C(CCHH)(CCN)(H)2	C(CCN)(OC)(O)	C(NN[5a])(CCHH)(COO)	C(CCHH)(CCN)(H)2	C(CCN)(OC)(O)	115.4410	0.000	1	115.4410	0.000	1	115.4410	0.000	1	115.4410	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:3:1:1:	3:3:1:	N-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a])(CCHH)(CCH)	C(CC[6a]HN)(CCN)(H)2	C(CC[6a]H)(CCN)(H)	C(NC[6a])(CCHH)(CCH)	C(CC[6a]HN)(CCN)(H)2	C(CC[6a]H)(CCN)(H)	122.2580	0.000	1	122.2580	0.000	1	122.2580	0.000	1	123.1920	8.322	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:3:1:1:	3:3:1:	O-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(OC[6a])(CCHH)(CCH)	C(CCHH)(CCO)(H)2	C(CCO)(CNO)(H)	C(OC[6a])(CCHH)(CCH)	C(CCHH)(CCO)(H)2	C(CCO)(CNO)(H)	126.4280	0.000	1	126.4280	0.000	1	126.4280	0.000	1	123.1920	8.322	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:3:1:1:	3:3:1:	S-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(SC[6a])(CCHH)(CCH)	C(CHHO)(CCS)(H)2	C(CCH)(CCS)(H)	C(SC[6a])(CCHH)(CCH)	C(CHHO)(CCS)(H)2	C(CCH)(CCS)(H)	120.8900	0.000	1	120.8900	0.000	1	120.8900	0.000	1	123.1920	8.322	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:3:1:1:	4:3:1:	I-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C(IC[6a])(CCHH)(CClC)	C(CH3)(CCI)(H)2	C(CCHH)(CCI)(Cl)	C(IC[6a])(CCHH)(CClC)	C(CH3)(CCI)(H)2	C(CCHH)(CCI)(Cl)	130.6420	0.000	1	130.6420	0.000	1	130.6420	0.000	1	125.4808	18.886	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:3:1:1:	4:3:1:	S-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(SC[6a])(CCHH)(CCH)	C(CCHH)(CCS)(H)2	C(CCHS)(CCS)(H)	C(SC[6a])(CCHH)(CCH)	C(CCHH)(CCS)(H)2	C(CCHS)(CCS)(H)	122.4340	0.000	1	122.4340	0.000	1	122.4340	0.000	1	125.4808	18.886	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:3:1:1:	4:3:1:	Se-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:F-1:	C(SeC[6a])(CCHH)(CCF)	C(CCHH)(CSeC)(H)2	C(CCHH)(CSeC)(F)	C(SeC[6a])(CCHH)(CCF)	C(CCHH)(CSeC)(H)2	C(CCHH)(CSeC)(F)	121.3820	0.000	1	121.3820	0.000	1	121.3820	0.000	1	125.4808	18.886	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:3:1:1:	4:3:1:	Se-2:C-4:C-3:	C-4:C-3:H-1:H-1:	S-4:C-3:H-1:	C(SeC[6a])(CCHH)(CHS)	C(CCHH)(CSeC)(H)2	C(SC[6a]OO)(CSeC)(H)	C(SeC[6a])(CCHH)(CHS)	C(CCHH)(CSeC)(H)2	C(SC[6a]OO)(CSeC)(H)	127.4650	0.000	1	127.4650	0.000	1	127.4650	0.000	1	125.4808	18.886	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:3:3:1:	3:4:3:	O-2:C-4:C-3:	C-4:C-3:C-3:H-1:	In-3:C-4:C-3:	C(OC[6a])(CCCH)(CInC)	C(CH3)(CCO)(COO)(H)	C(InII)(CH3)(CCO)	C(OC[6a])(CCCH)(CInC)	C(CH3)(CCO)(COO)(H)	C(InII)(CH3)(CCO)	128.9900	0.000	1	128.9900	0.000	1	128.9900	0.000	1	128.9900	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:4:3:1:	3:1:1:	O-2:C-4:C-3:	P-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(OC[6a])(CCHP)(CHH)	C(PC[6a]2O)(CH3)(CCO)(H)	C(CCO)(H)2	C(OC[6a])(CCHP)(CHH)	C(PC[6a]2O)(CH3)(CCO)(H)	C(CCO)(H)2	126.4010	0.000	1	126.4010	0.000	1	126.4010	0.000	1	126.4010	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:4:3:1:	4:3:2:	I-2:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:	C(IC[6a])(CCCH)(CCO)	C(CH3)2(CCI)(H)	C(CH3)(CCI)(OC)	C(IC[6a])(CCCH)(CCO)	C(CH3)2(CCI)(H)	C(CH3)(CCI)(OC)	124.3650	0.000	1	124.3650	0.000	1	124.3650	0.000	1	124.3650	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:4:3:3:	4:3:1:	O-2:C-4:C-3:	C-4:C-4:C-3:C-3:	C-4:C-3:I-1:	C(OC[6a])(CC3)(CCI)	C(CH3)2(CCO)(COO)	C(CH3)(CCO)(I)	C(OC[6a])(CC3)(CCI)	C(CH3)2(CCO)(COO)	C(CH3)(CCO)(I)	125.6660	0.000	1	125.6660	0.000	1	125.6660	0.000	1	125.6660	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:4:4:3:	2:4:3:	P-2:C-4:C-3:	C-4:C-4:C-4:C-3:	P-2:C-4:C-3:	C(PC[5])(CC3)(CCP)	C(CH3)3(CCP)	C(PC[5])(CC3)(CCP)	C(PC[5])(CC3)(CCP)	C(CH3)3(CCP)	C(PC[5])(CC3)(CCP)	123.9410	0.334	2	123.9410	0.111	2	123.9410	0.111	2	123.9410	0.111	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:4:4:3:	3:3:1:	N-2:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6])(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6])(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	115.8310	0.000	1	115.8310	0.000	1	117.1160	3.302	2	117.1160	3.302	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:4:4:3:	3:3:1:	N-2:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a])(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a])(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	118.4010	0.000	1	118.4010	0.000	1	117.1160	3.302	2	117.1160	3.302	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	2:4:3:	4:4:4:3:	4:3:1:	O-2:C-4:C-3:	C-4:C-4:C-4:C-3:	C-4:C-3:F-1:	C(OC[6a])(CC3)(CCF)	C(CH3)3(CCO)	C(CC3)(CCO)(F)	C(OC[6a])(CC3)(CCF)	C(CH3)3(CCO)	C(CC3)(CCO)(F)	127.8410	0.000	1	127.8410	0.000	1	127.8410	0.000	1	127.8410	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	3:1:1:1:	3:3:1:	C-3:N-2:C-4:	C-3:Cl-1:F-1:F-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(NC[6a])(CClFF)	C(CCN)(Cl)(F)2	C(C[5]C[5]N[5])(CCN)(H)	C(CC[5]H)(NC[6a])(CClFF)	C(CCN)(Cl)(F)2	C(C[5]C[5]N[5])(CCN)(H)	116.4990	0.000	1	116.4990	0.000	1	116.4990	0.000	1	116.4420	0.006	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	3:1:1:1:	3:3:1:	C-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NC[6a])(CH3)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(O)	C(CC[6a]O)(NC[6a])(CH3)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(O)	116.3850	0.000	1	116.3850	0.000	1	116.3850	0.000	1	116.4420	0.006	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	3:1:1:1:	3:3:2:	C-3:I-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(IC[6a])(CH3)	C(CCI)(H)3	C(C[6a]C[6a]2)(CCI)(OC)	C(CC[6a]O)(IC[6a])(CH3)	C(CCI)(H)3	C(C[6a]C[6a]2)(CCI)(OC)	124.5580	0.000	1	124.5580	0.000	1	124.5580	0.000	1	120.8895	26.916	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	3:1:1:1:	3:3:2:	C-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(NC[6a])(CH3)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(NC)	C(CC[6a]N)(NC[6a])(CH3)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(NC)	117.2210	0.000	1	117.2210	0.000	1	117.2210	0.000	1	120.8895	26.916	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	3:1:1:1:	3:3:3:	C-3:O-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[5]-3:C-3:	C(CC[6a]C[5])(OC[6a])(CH3)	C(CCO)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C(CC[6a]C[5])(OC[6a])(CH3)	C(CCO)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	129.2100	0.000	1	129.2100	0.000	1	129.2100	0.000	1	129.2100	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	3:1:1:1:	3:4:3:	C-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:C-3:	C(CN[5]C)(NC[6a])(CH3)	C(CCN)(H)3	C(N[5]C[5,6a]Ga[5])(CH3)(CCN)	C(CN[5]C)(NC[6a])(CH3)	C(CCN)(H)3	C(N[5]C[5,6a]Ga[5])(CH3)(CCN)	118.1940	0.000	1	118.1940	0.000	1	118.1940	0.000	1	122.0160	29.215	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	3:1:1:1:	3:4:3:	C-3:O-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:P[6]-4:C-3:	C(CC[6a]P[6])(OC[6a])(CH3)	C(CCO)(H)3	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCO)	C(CC[6a]P[6])(OC[6a])(CH3)	C(CCO)(H)3	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCO)	125.8380	0.000	1	125.8380	0.000	1	125.8380	0.000	1	122.0160	29.215	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	3:3:1:1:	3:3:1:	C-3:S-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(SC[5a])(CCHH)	C(CCS)(COO)(H)2	C(C[6a]C[6a]2)(CCS)(H)	C(CC[6a]H)(SC[5a])(CCHH)	C(CCS)(COO)(H)2	C(C[6a]C[6a]2)(CCS)(H)	127.3500	0.000	1	127.3500	0.000	1	127.3500	0.000	1	124.8585	12.415	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	3:3:1:1:	3:3:1:	C-3:S-2:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(SC[6a])(CHHN)	C(CCS)(NCS)(H)2	C(C[6a]C[6a]2)(CCS)(H)	C(CC[6a]H)(SC[6a])(CHHN)	C(CCS)(NCS)(H)2	C(C[6a]C[6a]2)(CCS)(H)	122.3670	0.000	1	122.3670	0.000	1	122.3670	0.000	1	124.8585	12.415	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	4:3:1:1:	3:3:1:	C-3:O-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(OC[5])(CCHH)	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)	C(CC[6a]H)(OC[5])(CCHH)	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)	123.8990	0.000	1	123.8990	0.000	1	123.8990	0.000	1	123.8990	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	4:3:1:1:	3:3:2:	C-3:N-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(NC[6a])(CCHH)	C(CH3)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(NC)	C(CC[6a]N)(NC[6a])(CCHH)	C(CH3)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(NC)	117.4480	0.000	1	117.4480	0.000	1	117.4480	0.000	1	117.4480	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:2:4:	4:3:1:1:	3:4:3:	C-3:O-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(OC[6a])(CCHH)	C(CCHH)(CCO)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	C(CC[6a]C)(OC[6a])(CCHH)	C(CCHH)(CCO)(H)2	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	129.9310	0.000	1	129.9310	0.000	1	129.9310	0.000	1	129.9310	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:1:1:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:Br-1:H-1:	C(C[6a]C[6a]O[6a])(CBrH)(CH3)	C(CC[6a]C)(H)3	C(CC[6a]C)(Br)(H)	C(C[6a]C[6a]O[6a])(CBrH)(CH3)	C(CC[6a]C)(H)3	C(CC[6a]C)(Br)(H)	126.2735	0.170	2	126.2735	0.029	2	126.2735	0.029	2	126.2735	0.029	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:2:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:C-2:Br-1:	C(CBrC)2(CH3)	C(CCC)(H)3	C(CCC)(COs)(Br)	C(CBrC)2(CH3)	C(CCC)(H)3	C(CCC)(COs)(Br)	120.4030	0.000	1	120.4030	0.000	1	120.4030	0.000	1	120.4030	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	B-3:C-3:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:H-1:	C(BC[6a]2)(CN[6]H)(CH3)	C(CBC)(H)3	C(N[6]C[6]2)(CBC)(H)	C(BC[6a]2)(CN[6]H)(CH3)	C(CBC)(H)3	C(N[6]C[6]2)(CBC)(H)	123.5135	0.060	2	123.5135	0.004	2	123.5135	0.004	2	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	B[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(B[5]O[5]2)(CC[6a]H)(CH3)	C(CB[5]C)(H)3	C(C[6a]C[6a]2)(CB[5]C)(H)	C(B[5]O[5]2)(CC[6a]H)(CH3)	C(CB[5]C)(H)3	C(C[6a]C[6a]2)(CB[5]C)(H)	125.2390	0.000	1	125.2390	0.000	1	125.2390	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:C-3:Br-1:	C(CBrC)2(CH3)	C(CCC)(H)3	C(COsH)(CCC)(Br)	C(CBrC)2(CH3)	C(CCC)(H)3	C(COsH)(CCC)(Br)	122.8330	0.000	1	122.8330	0.000	1	122.8330	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:C-3:Cl-1:	C(CClC)2(CH3)	C(CCC)(H)3	C(COsH)(CCC)(Cl)	C(CClC)2(CH3)	C(CCC)(H)3	C(COsH)(CCC)(Cl)	122.8440	0.000	1	122.8440	0.000	1	121.6555	2.825	2	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:C-3:Cl-1:	C(CClC)2(CH3)	C(CCC)(H)3	C(COsO)(CCC)(Cl)	C(CClC)2(CH3)	C(CCC)(H)3	C(COsO)(CCC)(Cl)	120.4670	0.000	1	120.4670	0.000	1	121.6555	2.825	2	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)2(CH3)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(H)	C(CC[5]H)2(CH3)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(H)	120.3390	0.000	1	120.3390	0.000	1	116.0920	8.952	4	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)2(CH3)	C(CCC)(H)3	C(C[5]C[5]N[5])(CCC)(H)	C(CC[5]H)2(CH3)	C(CCC)(H)3	C(C[5]C[5]N[5])(CCC)(H)	113.3730	0.000	1	113.3730	0.000	1	116.0920	8.952	4	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[6a]H)(CC[5]H)(CH3)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(H)	C(CC[6a]H)(CC[5]H)(CH3)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(H)	115.3280	0.508	2	115.3280	0.258	2	116.0920	8.952	4	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:O-1:	C(CC[5]O)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[5]C[5,6]C[5])(CCC)(O)	C(CC[5]O)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[5]C[5,6]C[5])(CCC)(O)	115.8247	0.386	3	115.8247	0.149	3	115.4690	0.606	4	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:O-1:	C(CC[5]O)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(O)	C(CC[5]O)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(O)	114.4020	0.000	1	114.4020	0.000	1	115.4690	0.606	4	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CC[6a]H)(CH3)	C(CCC)(H)3	C(C[5a]C[5a]S[5a])(CCC)(H)	C(CC[5a]H)(CC[6a]H)(CH3)	C(CCC)(H)3	C(C[5a]C[5a]S[5a])(CCC)(H)	119.6108	0.501	13	119.6108	0.251	13	119.6108	0.251	13	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CC[6]O)(CH3)	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(H)	C(CC[6]H)(CC[6]O)(CH3)	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(H)	119.9400	0.437	2	119.9400	0.191	2	119.9400	0.191	2	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:O-1:	C(CC[6]H)(CC[6]O)(CH3)	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(O)	C(CC[6]H)(CC[6]O)(CH3)	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(O)	114.7443	1.188	3	114.7443	1.412	3	114.7443	1.412	3	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5a]H)(CC[6a]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5a]H)(CC[6a]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	124.0770	1.355	13	124.0770	1.836	13	123.5446	4.896	17	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]C)(CC[6a]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C)(CC[6a]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	123.9730	0.000	1	123.9730	0.000	1	123.5446	4.896	17	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC[5]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CC[5]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	118.7475	1.169	2	118.7475	1.366	2	123.5446	4.896	17	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	125.7890	0.000	1	125.7890	0.000	1	123.5446	4.896	17	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]C)(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]C)(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	112.4070	0.211	2	112.4070	0.044	2	113.5480	3.428	5	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]C[5])(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]C[5])(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	112.2070	0.000	1	112.2070	0.000	1	113.5480	3.428	5	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]H)(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]H)(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	116.5220	0.000	1	116.5220	0.000	1	113.5480	3.428	5	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	114.1970	0.000	1	114.1970	0.000	1	113.5480	3.428	5	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C-3:C-3:Cl-1:	C(CClC)(NCuC)(CH3)	C(CCN)(H)3	C(CCN)2(Cl)	C(CClC)(NCuC)(CH3)	C(CCN)(H)3	C(CCN)2(Cl)	118.2210	0.151	2	118.2210	0.023	2	118.1500	0.235	8	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C-3:C-3:Cl-1:	C(CClC)(NMgC)(CH3)	C(CCN)(H)3	C(CCN)2(Cl)	C(CClC)(NMgC)(CH3)	C(CCN)(H)3	C(CCN)2(Cl)	118.1263	0.567	6	118.1263	0.321	6	118.1500	0.235	8	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(NCuC)(CH3)	C(CCN)(H)3	C(C[5]C[5]N[5])(CCN)(H)	C(CC[5]H)(NCuC)(CH3)	C(CCN)(H)3	C(C[5]C[5]N[5])(CCN)(H)	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[5]N[5,6]C[5])(CC[6a]H)(CH3)	C(CC[5]C)(H)3	C(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]N[5,6]C[5])(CC[6a]H)(CH3)	C(CC[5]C)(H)3	C(C[6a]C[6a]2)(CC[5]C)(H)	124.0760	0.000	1	124.0760	0.000	1	124.0760	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[5a]-3:C-3:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	C(CC[5a]C)(F)3	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	C(CC[5a]C)(F)3	C(C[6a]C[6a]2)(CC[5a]C)(H)	118.8030	0.000	1	118.8030	0.000	1	118.8030	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:O-1:	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	C(CC[6]C)(H)3	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	C(CC[6]C)(H)3	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	119.8860	0.000	1	119.8860	0.000	1	119.8860	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(C[6]C[6]2)(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[6]2)(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)(O)	112.1920	0.048	2	112.1920	0.002	2	114.4518	11.831	4	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)(O)	119.4560	0.000	1	119.4560	0.000	1	114.4518	11.831	4	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(C[6]N[5,6]C[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]N[5,6]C[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)(O)	113.9670	0.000	1	113.9670	0.000	1	114.4518	11.831	4	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:Cl-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CClHH)	C(CC[6a]C)(Cl)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CClHH)	C(CC[6a]C)(Cl)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	122.5770	0.000	1	122.5770	0.000	1	122.5770	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CF3)	C(CC[6a]C)(F)3	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CF3)	C(CC[6a]C)(F)3	C(C[6a]C[6a]2)(CC[6a]C)(H)	118.6053	0.382	3	118.6053	0.146	3	118.6053	0.146	3	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:C-3:Br-1:	C(C[6a]C[6a]2)(CBrC)(CH3)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCO)(Br)	C(C[6a]C[6a]2)(CBrC)(CH3)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCO)(Br)	123.1590	0.829	2	123.1590	0.687	2	123.1590	0.687	2	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:F-1:	C(C[6a]C[6a]2)(CC[5a]F)(CH3)	C(CC[6a]C)(H)3	C(C[5a]C[5a]N[5a])(CC[6a]C)(F)	C(C[6a]C[6a]2)(CC[5a]F)(CH3)	C(CC[6a]C)(H)3	C(C[5a]C[5a]N[5a])(CC[6a]C)(F)	123.0460	0.000	1	123.0460	0.000	1	123.0460	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]H)(CH3)	C(CC[6a]C)(H)3	C(C[6]C[6,6a]C[6])(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6]H)(CH3)	C(CC[6a]C)(H)3	C(C[6]C[6,6a]C[6])(CC[6a]C)(H)	121.2560	0.000	1	121.2560	0.000	1	121.2560	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(H)	122.4965	1.132	11	122.4965	1.280	11	122.4362	1.208	12	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]N[6a])(CC[6a]H)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]N[6a])(CC[6a]H)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(H)	121.7730	0.000	1	121.7730	0.000	1	122.4362	1.208	12	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	N-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:C-3:Br-1:	C(NC[6]H)(CBrC)(CH3)	C(CCN)(H)3	C(CCN)(CCO)(Br)	C(NC[6]H)(CBrC)(CH3)	C(CCN)(H)3	C(CCN)(CCO)(Br)	123.1557	1.251	4	123.1557	1.564	4	123.1557	1.564	4	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	N-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:C-3:Cl-1:	C(NC[6a]Cu)(CClC)(CH3)	C(CCN)(H)3	C(CCN)2(Cl)	C(NC[6a]Cu)(CClC)(CH3)	C(CCN)(H)3	C(CCN)2(Cl)	119.3823	0.630	6	119.3823	0.397	6	119.2734	0.330	10	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	N-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:C-3:Cl-1:	C(NC[6a]Pd)(CClC)(CH3)	C(CCN)(H)3	C(CCN)2(Cl)	C(NC[6a]Pd)(CClC)(CH3)	C(CCN)(H)3	C(CCN)2(Cl)	119.1100	0.519	4	119.1100	0.269	4	119.2734	0.330	10	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	N-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(NC[6a]Ni)(CC[6]H)(CH3)	C(CCN)(H)3	C(C[6]C[6]N[6])(CCN)(H)	C(NC[6a]Ni)(CC[6]H)(CH3)	C(CCN)(H)3	C(C[6]C[6]N[6])(CCN)(H)	115.4755	1.292	2	115.4755	1.669	2	115.4755	1.669	2	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	N[6]-3:C-3:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:H-1:	C(N[6]C[6]2)(CC[6a]H)(CF3)	C(CN[6]C)(F)3	C(C[6a]C[6a]2)(CN[6]C)(H)	C(N[6]C[6]2)(CC[6a]H)(CF3)	C(CN[6]C)(F)3	C(C[6a]C[6a]2)(CN[6]C)(H)	118.5300	0.000	1	118.5300	0.000	1	118.5300	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:1:	P[4]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(P[4]C[4,6a]C[4])(CC[6a]H)(CH3)	C(CP[4]C)(H)3	C(C[6a]C[6a]2)(CP[4]C)(H)	C(P[4]C[4,6a]C[4])(CC[6a]H)(CH3)	C(CP[4]C)(H)3	C(C[6a]C[6a]2)(CP[4]C)(H)	119.5470	0.000	1	119.5470	0.000	1	119.5470	0.000	1	119.8730	12.057	108	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:2:	C-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(NCuO)(CH3)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(NN)	C(CC[6a]N)(NCuO)(CH3)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(NN)	120.5170	0.000	1	120.5170	0.000	1	120.5170	0.000	1	125.1194	11.119	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(OS)	122.9910	0.000	1	122.9910	0.000	1	122.9910	0.000	1	125.1194	11.119	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:2:	N[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(N[5]C[5]2)(CC[6a]O)(CH3)	C(CN[5]C)(H)3	C(C[6a]C[6a]2)(CN[5]C)(OC)	C(N[5]C[5]2)(CC[6a]O)(CH3)	C(CN[5]C)(H)3	C(C[6a]C[6a]2)(CN[5]C)(OC)	128.4860	0.000	1	128.4860	0.000	1	128.1140	0.277	2	125.1194	11.119	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:2:	N[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(N[5]C[5]N[5])(CC[6a]O)(CH3)	C(CN[5]C)(H)3	C(C[6a]C[6a]2)(CN[5]C)(OC)	C(N[5]C[5]N[5])(CC[6a]O)(CH3)	C(CN[5]C)(H)3	C(C[6a]C[6a]2)(CN[5]C)(OC)	127.7420	0.000	1	127.7420	0.000	1	128.1140	0.277	2	125.1194	11.119	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:2:	N[5a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(N[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C(CN[5a]C)(H)3	C(C[6a]C[6a]2)(CN[5a]C)(OC)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C(CN[5a]C)(H)3	C(C[6a]C[6a]2)(CN[5a]C)(OC)	125.8610	0.000	1	125.8610	0.000	1	125.8610	0.000	1	125.1194	11.119	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-3:	C(CC[6a]C[5])(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCC)	C(CC[6a]C[5])(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCC)	123.2300	0.000	1	123.2300	0.000	1	123.2300	0.000	1	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CC[6a]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CP[6]H)(CCC)	C(CC[6a]C)(CC[6a]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CP[6]H)(CCC)	116.5930	0.000	1	116.5930	0.000	1	117.4585	14.461	6	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)2(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(CCH)	C(CC[6a]C)2(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(CCH)	114.4130	0.308	2	114.4130	0.095	2	117.4585	14.461	6	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)2(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)2	C(CC[6a]C)2(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)2	114.8750	0.000	1	114.8750	0.000	1	117.4585	14.461	6	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)2(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CCC)	C(CC[6a]C)2(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CCC)	122.2285	0.855	2	122.2285	0.731	2	117.4585	14.461	6	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-3:	C(CC[6]C)(NPtN)(CH3)	C(CCN)(H)3	C(C[6]C[6]N[6])(CC[6a]O)(CCN)	C(CC[6]C)(NPtN)(CH3)	C(CCN)(H)3	C(C[6]C[6]N[6])(CC[6a]O)(CCN)	118.6645	1.083	2	118.6645	1.172	2	118.6645	1.172	2	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:N-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-3:	C(CC[6a]N)(NNiO)(CH3)	C(CCN)(H)3	C(C[6a]C[6a]2)(NNiC)(CCN)	C(CC[6a]N)(NNiO)(CH3)	C(CCN)(H)3	C(C[6a]C[6a]2)(NNiC)(CCN)	125.1210	0.000	1	125.1210	0.000	1	125.1210	0.000	1	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C-3:N-3:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:C-3:	C(CN[5]C)(NCuC)(CH3)	C(CCN)(H)3	C(N[5]C[5]2)(CCN)2	C(CN[5]C)(NCuC)(CH3)	C(CCN)(H)3	C(N[5]C[5]2)(CCN)2	118.0070	0.313	2	118.0070	0.098	2	118.0070	0.098	2	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	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:	C[6a]-3:C-3:C-3:	C(C[5]C[5]2)(CC[6a]C)(CH3)	C(CC[5]C)(H)3	C(C[6a]C[6a]2)(CC[5]C)(CHH)	C(C[5]C[5]2)(CC[6a]C)(CH3)	C(CC[5]C)(H)3	C(C[6a]C[6a]2)(CC[5]C)(CHH)	113.7070	0.000	1	113.7070	0.000	1	113.7070	0.000	1	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-3:	C(C[6]C[6]N[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)(OZn2)	C(C[6]C[6]N[6])(CC[6a]O)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)(OZn2)	119.5882	0.490	5	119.5882	0.240	5	119.5882	0.240	5	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CC[6a]O)	123.6410	0.000	1	123.6410	0.000	1	122.5442	1.078	6	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	122.1208	1.018	4	122.1208	1.037	4	122.5442	1.078	6	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(COO)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(COO)	123.1410	0.000	1	123.1410	0.000	1	122.5442	1.078	6	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	C(C[6a]N[6a]O[6a])(CC[6a]N)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(NHH)	C(C[6a]N[6a]O[6a])(CC[6a]N)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(NHH)	122.6660	0.000	1	122.6660	0.000	1	122.6660	0.000	1	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)2(CC[6a]C)	122.7232	0.594	4	122.7232	0.353	4	122.7232	0.353	4	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:3:	N[6]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	N[4]-3:C-3:C-3:	C(N[6]C[6]2)(CN[4]C)(CH3)	C(CN[6]C)(H)3	C(N[4]C[4,5]C[4])(CN[6]C)(COO)	C(N[6]C[6]2)(CN[4]C)(CH3)	C(CN[6]C)(H)3	C(N[4]C[4,5]C[4])(CN[6]C)(COO)	122.0350	0.000	1	122.0350	0.000	1	122.0350	0.000	1	120.2984	9.843	30	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:4:	C[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-4:	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CC[5]C)(CH3)	116.1990	0.594	2	116.1990	0.353	2	116.1990	0.353	2	121.2442	9.865	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:4:	C[5]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:C-4:	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C(CC[5]C)(H)3	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C(CC[5]C)(H)3	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	115.7443	1.571	3	115.7443	2.469	3	115.7443	2.469	3	121.2442	9.865	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:4:	C[5a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C(CC[5a]C)(H)3	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C(CC[5a]C)(H)3	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	115.7893	1.451	3	115.7893	2.107	3	115.7893	2.107	3	121.2442	9.865	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:4:	C[5a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	C(CC[5a]C)(H)3	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	C(CC[5a]C)(H)3	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	121.8593	1.281	4	121.8593	1.641	4	122.7815	1.954	8	121.2442	9.865	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:4:	C[5a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:C-4:	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C(CC[5a]C)(H)3	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C(CC[5a]C)(H)3	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	123.7037	0.807	4	123.7037	0.651	4	122.7815	1.954	8	121.2442	9.865	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:	C-3:Br-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CBrHH)	C(CC[6a]C)(Br)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CBrHH)	C(C[6a]C[6a]2)(CC[6a]C)(CBrHH)	C(CC[6a]C)(Br)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CBrHH)	122.2503	0.130	3	122.2503	0.017	3	122.2503	0.017	3	121.2442	9.865	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CCCH)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CCCH)	121.2595	1.050	2	121.2595	1.103	2	122.7797	2.155	18	121.2442	9.865	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	122.9697	1.422	16	122.9697	2.022	16	122.7797	2.155	18	121.2442	9.865	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:4:3:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CHHS)(CCC)	C(CC[6a]C)(CC[6a]O)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CHHS)(CCC)	126.2030	0.477	2	126.2030	0.227	2	125.1710	3.309	3	125.1710	3.309	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	3:4:3:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)2(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CHHO)(CCC)	C(CC[6a]C)2(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CHHO)(CCC)	123.1070	0.000	1	123.1070	0.000	1	125.1710	3.309	3	125.1710	3.309	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CC[5]O)(CH3)	C(CCC)(H)3	C(C[3]C[3]2H)(CCC)(H)	C(CC[3]H)(CC[5]O)(CH3)	C(CCC)(H)3	C(C[3]C[3]2H)(CCC)(H)	123.3231	1.168	8	123.3231	1.365	8	123.3231	1.365	8	120.0631	24.644	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:O-1:	C(CC[3]H)(CC[5]O)(CH3)	C(CCC)(H)3	C(C[5]C[5]2H)(CCC)(O)	C(CC[3]H)(CC[5]O)(CH3)	C(CCC)(H)3	C(C[5]C[5]2H)(CCC)(O)	115.1450	0.000	1	115.1450	0.000	1	114.7741	1.592	8	120.0631	24.644	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:O-1:	C(CC[3]H)(CC[5]O)(CH3)	C(CCC)(H)3	C(C[5]C[5]2O)(CCC)(O)	C(CC[3]H)(CC[5]O)(CH3)	C(CCC)(H)3	C(C[5]C[5]2O)(CCC)(O)	114.7211	1.353	7	114.7211	1.831	7	114.7741	1.592	8	120.0631	24.644	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[5]O)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[6]2H)(CCC)(H)	C(CC[5]O)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[6]2H)(CCC)(H)	124.5547	1.152	4	124.5547	1.328	4	124.5492	0.797	6	120.0631	24.644	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CC[6]O)(CH3)	C(CCC)(H)3	C(C[6]C[6]2H)(CCC)(H)	C(CC[6]H)(CC[6]O)(CH3)	C(CCC)(H)3	C(C[6]C[6]2H)(CCC)(H)	124.5180	0.000	1	124.5180	0.000	1	124.5492	0.797	6	120.0631	24.644	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:1:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6a]O)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[6]2H)(CCC)(H)	C(CC[6a]O)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[6]2H)(CCC)(H)	124.5580	0.000	1	124.5580	0.000	1	124.5492	0.797	6	120.0631	24.644	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[4]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(C[4]C[4]2)(CC[6]H)(CH3)	C(CC[4]C)(H)3	C(C[6]C[6]2H)(CC[4]C)(H)	C(C[4]C[4]2)(CC[6]H)(CH3)	C(CC[4]C)(H)3	C(C[6]C[6]2H)(CC[4]C)(H)	112.4270	0.000	1	112.4270	0.000	1	111.6570	1.186	2	120.0631	24.644	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[4]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(C[4]C[4]2)(CC[6]H)(CH3)	C(CC[4]C)(H)3	C(C[6]C[6]N[6]H)(CC[4]C)(H)	C(C[4]C[4]2)(CC[6]H)(CH3)	C(CC[4]C)(H)3	C(C[6]C[6]N[6]H)(CC[4]C)(H)	110.8870	0.000	1	110.8870	0.000	1	111.6570	1.186	2	120.0631	24.644	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(CH3)	C(CC[6a]C)(H)3	C(C[5]C[5]O[5]H)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[5]H)(CH3)	C(CC[6a]C)(H)3	C(C[5]C[5]O[5]H)(CC[6a]C)(H)	123.6640	0.000	1	123.6640	0.000	1	123.6640	0.000	1	120.0631	24.644	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	P[6]-4:C-3:H-1:	C(C[6a]C[6a]2)(CP[6]H)(CH3)	C(CC[6a]C)(H)3	C(P[6]O[6]2O)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CP[6]H)(CH3)	C(CC[6a]C)(H)3	C(P[6]O[6]2O)(CC[6a]C)(H)	122.5900	0.000	1	122.5900	0.000	1	122.5900	0.000	1	120.0631	24.644	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:2:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	Si-4:C-3:C-2:	C(CSiC)2(CH3)	C(CCC)(H)3	C(SiC3)(CCC)(COs)	C(CSiC)2(CH3)	C(CCC)(H)3	C(SiC3)(CCC)(COs)	118.9600	0.000	1	118.9600	0.000	1	118.9600	0.000	1	118.9600	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:3:	C-3:C-3:C-4:	C-3:H-1:H-1:H-1:	Si-4:C-3:C-3:	C(CSiC)2(CH3)	C(CCC)(H)3	C(SiC3)(COsH)(CCC)	C(CSiC)2(CH3)	C(CCC)(H)3	C(SiC3)(COsH)(CCC)	118.8030	0.000	1	118.8030	0.000	1	118.8030	0.000	1	121.3200	5.040	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:1:1:1:	4:3:3:	C-3:O-3:C-4:	C-3:H-1:H-1:H-1:	Si-4:C-3:C-3:	C(CSiC)(OLi2)(CH3)	C(CCO)(H)3	C(SiC3)(CCO)(CHP)	C(CSiC)(OLi2)(CH3)	C(CCO)(H)3	C(SiC3)(CCO)(CHP)	122.5785	0.760	2	122.5785	0.578	2	122.5785	0.578	2	121.3200	5.040	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:2:1:1:	3:3:1:	C-3:N-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NC[6a]O)(CHHO)	C(CCN)(OH)(H)2	C(C[6a]C[6a]2)(CCN)(O)	C(CC[6a]O)(NC[6a]O)(CHHO)	C(CCN)(OH)(H)2	C(C[6a]C[6a]2)(CCN)(O)	119.6040	0.000	1	119.6040	0.000	1	119.6040	0.000	1	122.5406	3.882	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:2:1:1:	3:3:1:	C[5a]-3:C-3:C-4:	C-3:O-2:H-1:H-1:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[5a]H)(CHHO)	C(CC[5a]C)(OH)(H)2	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C(C[5a]N[5a]O[5a])(CC[5a]H)(CHHO)	C(CC[5a]C)(OH)(H)2	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	124.4960	0.000	1	124.4960	0.000	1	124.4960	0.000	1	122.5406	3.882	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:2:1:1:	3:3:1:	C[6]-3:C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(CHHO)	C(CC[6]C)(OH)(H)2	C(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2)(CC[6a]H)(CHHO)	C(CC[6]C)(OH)(H)2	C(C[6a]C[6a]2)(CC[6]C)(H)	124.1290	0.000	1	124.1290	0.000	1	124.1290	0.000	1	122.5406	3.882	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:2:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CHHO)	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CHHO)	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	121.8060	0.000	1	121.8060	0.000	1	122.2370	0.372	2	122.5406	3.882	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:2:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CHHO)	C(CC[6a]C)(OH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CHHO)	C(CC[6a]C)(OH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	122.6680	0.000	1	122.6680	0.000	1	122.2370	0.372	2	122.5406	3.882	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:S-2:	C(C[6a]C[6a]2)(CC[6a]S)(CHHO)	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	C(C[6a]C[6a]2)(CC[6a]S)(CHHO)	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	122.0580	0.000	1	122.0580	0.000	1	122.0745	0.001	2	122.0745	0.001	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:S-2:	C(C[6a]C[6a]2)(CC[6a]S)(CHHO)	C(CC[6a]C)(OC[6a])(H)2	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	C(C[6a]C[6a]2)(CC[6a]S)(CHHO)	C(CC[6a]C)(OC[6a])(H)2	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	122.0910	0.000	1	122.0910	0.000	1	122.0745	0.001	2	122.0745	0.001	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:2:1:1:	3:3:4:	C[6a]-3:C-3:C-4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CHHS)	C(CC[6a]C)(SC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CHHS)	C(C[6a]C[6a]2)(CC[6a]C)(CHHS)	C(CC[6a]C)(SC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CHHS)	122.9450	0.000	1	122.9450	0.000	1	122.9450	0.000	1	122.9450	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C-3:N-3:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(NC[6a]C)(CHHN)	C(NC[6a]H)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6a]H)(NC[6a]C)(CHHN)	C(NC[6a]H)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)	125.9610	0.000	1	125.9610	0.000	1	125.9610	0.000	1	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[5]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]H)(CCHH)	C(CC[5]C)(CCO)(H)2	C(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(CC[6a]H)(CCHH)	C(CC[5]C)(CCO)(H)2	C(C[6a]C[6a]2)(CC[5]C)(H)	123.0040	0.000	1	123.0040	0.000	1	123.0040	0.000	1	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[5a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CC[5a]N)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CC[5a]N)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[5a]C)(H)	119.1900	0.000	1	119.1900	0.000	1	119.1900	0.000	1	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CC[6a]H)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]H)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	123.5550	0.000	1	123.5550	0.000	1	120.4816	5.825	8	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CCN)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CCN)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	119.0550	0.000	1	119.0550	0.000	1	120.4816	5.825	8	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CC[6]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CC[6]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	124.0900	0.000	1	124.0900	0.000	1	120.4816	5.825	8	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]C)(H)	117.2070	0.000	1	117.2070	0.000	1	120.4816	5.825	8	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	120.5680	0.000	1	120.5680	0.000	1	120.4816	5.825	8	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	121.4480	0.000	1	121.4480	0.000	1	120.4816	5.825	8	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]N[6a])(CC[6a]H)(CCHH)	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]N[6a])(CC[6a]H)(CCHH)	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	118.9650	0.085	2	118.9650	0.007	2	120.4816	5.825	8	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	123.8750	0.502	2	123.8750	0.252	2	123.6407	0.291	3	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	C(CC[6a]C)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	C(CC[6a]C)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	123.1720	0.000	1	123.1720	0.000	1	123.6407	0.291	3	121.6379	6.972	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OC)	121.3105	0.455	2	121.3105	0.207	2	121.9517	1.337	3	122.0918	0.970	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OS)	123.2340	0.000	1	123.2340	0.000	1	121.9517	1.337	3	122.0918	0.970	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:S-2:	C(C[6a]C[6a]2)(CC[6a]S)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	C(C[6a]C[6a]2)(CC[6a]S)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	122.5120	0.000	1	122.5120	0.000	1	122.5120	0.000	1	122.0918	0.970	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]C)	120.1305	1.098	2	120.1305	1.206	2	120.1305	1.206	2	120.1305	1.206	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:1:1:	3:4:3:	C[6a]-3:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:S-4:C-3:	C(C[6a]C[6a]2)(CC[6a]S)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]S)(CCHH)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]C)	120.8520	0.000	1	120.8520	0.000	1	120.8520	0.000	1	120.8520	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:3:1:	3:3:4:	C[6a]-3:C-3:C-4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CCCH)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CC[6a]C)(CCCH)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)	119.4250	0.122	2	119.4250	0.015	2	119.4250	0.015	2	119.4250	0.015	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:3:1:	4:3:1:	B[5]-3:C-3:C-4:	C-3:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(CB[5]C)(CCH)2(H)	C(C[3]C[3]2H)(CB[5]C)(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(CB[5]C)(CCH)2(H)	C(C[3]C[3]2H)(CB[5]C)(H)	121.4370	0.000	1	121.4370	0.000	1	121.5860	0.088	3	121.7022	0.133	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:3:1:	4:3:1:	B[5]-3:C-3:C-4:	C-3:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(CB[5]C)2(CCH)(H)	C(C[3]C[3]2H)(CB[5]C)(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(CB[5]C)2(CCH)(H)	C(C[3]C[3]2H)(CB[5]C)(H)	121.6605	0.377	2	121.6605	0.142	2	121.5860	0.088	3	121.7022	0.133	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:3:1:	4:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[6a]C)(CCH)2(H)	C(C[3]C[3]2H)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[6a]C)(CCH)2(H)	C(C[3]C[3]2H)(CC[6a]C)(H)	121.7702	0.355	5	121.7702	0.126	5	121.7255	0.146	15	121.7022	0.133	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:3:1:	4:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[6a]C)2(CCH)(H)	C(C[3]C[3]2H)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[6a]C)2(CCH)(H)	C(C[3]C[3]2H)(CC[6a]C)(H)	121.6763	0.384	7	121.6763	0.148	7	121.7255	0.146	15	121.7022	0.133	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:3:1:	4:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[6a]C)3(H)	C(C[3]C[3]2H)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[6a]C)3(H)	C(C[3]C[3]2H)(CC[6a]C)(H)	121.7657	0.556	3	121.7657	0.310	3	121.7255	0.146	15	121.7022	0.133	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:3:4:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-3:C-4:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]C)(H)	120.4700	0.000	1	120.4700	0.000	1	120.4700	0.000	1	120.4700	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[5a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	C(CC[5a]C)(CHHN)(H)2	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	C(CC[5a]C)(CHHN)(H)2	C(C[6a]C[6a]2)(CC[5a]C)(H)	120.3430	0.000	1	120.3430	0.000	1	123.1790	6.306	3	122.4810	9.658	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[5a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[5a]C)(H)	124.0740	0.000	1	124.0740	0.000	1	123.1790	6.306	3	122.4810	9.658	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[5a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C(CC[5a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[5a]C)(H)	125.1200	0.000	1	125.1200	0.000	1	123.1790	6.306	3	122.4810	9.658	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-4:F-1:F-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCFF)	C(CC[6a]C)(CBrFF)(F)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCFF)	C(CC[6a]C)(CBrFF)(F)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	117.6100	0.113	2	117.6100	0.013	2	117.6100	0.013	2	122.4810	9.658	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:Br-1:	C(C[6a]C[6a]2)(CC[6a]Br)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(Br)	C(C[6a]C[6a]2)(CC[6a]Br)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(Br)	124.7130	0.199	2	124.7130	0.040	2	124.7130	0.040	2	122.4810	9.658	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	123.2500	0.000	1	123.2500	0.000	1	123.5423	6.001	3	122.4810	9.658	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]C)(H)	126.1250	0.000	1	126.1250	0.000	1	123.5423	6.001	3	122.4810	9.658	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CRuCC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]C)(CRuCC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	121.2520	0.000	1	121.2520	0.000	1	123.5423	6.001	3	122.4810	9.658	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[5a]-3:C-3:O-2:	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	122.7840	0.000	1	122.7840	0.000	1	122.7840	0.000	1	122.8154	0.574	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OC)	123.2190	0.000	1	123.2190	0.000	1	122.8168	0.601	22	122.8154	0.574	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OP)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OP)	121.3540	0.000	1	121.3540	0.000	1	122.8168	0.601	22	122.8154	0.574	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OS)	122.9522	0.712	18	122.9522	0.507	18	122.8168	0.601	22	122.8154	0.574	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]C)(OS)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]C)(OS)	122.5900	0.000	1	122.5900	0.000	1	122.8168	0.601	22	122.8154	0.574	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:O-2:	C(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OS)	121.6680	0.000	1	121.6680	0.000	1	122.8168	0.601	22	122.8154	0.574	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[5a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	C(CC[5a]C)(CH3)(H)2	C(C[6a]C[6a]2)2(CC[5a]C)	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	C(CC[5a]C)(CH3)(H)2	C(C[6a]C[6a]2)2(CC[5a]C)	124.6770	0.673	2	124.6770	0.453	2	124.6770	0.453	2	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	122.7450	0.000	1	122.7450	0.000	1	122.4710	0.150	2	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CSi2H)(H)2	C(C[6a]C[6a]2)(CC[6a]C)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CSi2H)(H)2	C(C[6a]C[6a]2)(CC[6a]C)2	122.1970	0.000	1	122.1970	0.000	1	122.4710	0.150	2	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]N)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(NCH)	C(C[6a]C[6a]2)(CC[6a]N)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(NCH)	124.2460	0.000	1	124.2460	0.000	1	123.5055	1.097	2	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]N)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]2)	C(C[6a]C[6a]2)(CC[6a]N)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]2)	122.7650	0.000	1	122.7650	0.000	1	123.5055	1.097	2	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C[6]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C[6])(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[6])(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]C)	119.4510	0.000	1	119.4510	0.000	1	119.4510	0.000	1	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)2(CC[6a]C)	123.3743	1.294	3	123.3743	1.673	3	123.4333	0.548	32	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CF3)(H)2	C(C[6a]C[6a]2)2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CF3)(H)2	C(C[6a]C[6a]2)2(CC[6a]C)	121.8830	0.000	1	121.8830	0.000	1	123.4333	0.548	32	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)2(CC[6a]C)	123.4950	0.641	28	123.4950	0.411	28	123.4333	0.548	32	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:N[6]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]N[6])(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]N[6])(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]C)	122.3160	0.000	1	122.3160	0.000	1	122.3160	0.000	1	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(CHHN)	C(CC[6a]C)(NCHH)(H)2	C(C[6a]C[6a]2)2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2)(CHHN)	C(CC[6a]C)(NCHH)(H)2	C(C[6a]C[6a]2)2(CC[6a]C)	120.1840	0.000	1	120.1840	0.000	1	120.1840	0.000	1	123.2469	1.247	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	123.6250	0.456	3	123.6250	0.208	3	123.6780	0.161	12	123.6780	0.161	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	123.6496	0.412	8	123.6496	0.170	8	123.6780	0.161	12	123.6780	0.161	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CHHO)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(CC[6a]C)(CHHO)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCHH)	124.0640	0.000	1	124.0640	0.000	1	123.6780	0.161	12	123.6780	0.161	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[5]-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[5]C[5]2C)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)	C(CC[6a]C)(CCHH)(H)2	C(C[5]C[5]2C)(CC[6a]C)(H)	121.5760	0.000	1	121.5760	0.000	1	121.5760	0.000	1	121.5760	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	4:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:H-1:	C[5]-4:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C[5])(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CC[6a]C)	122.7175	0.478	4	122.7175	0.229	4	122.7175	0.229	4	122.7175	0.229	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:1:1:	6:3:3:	C-3:C[6a]-3:C-4:	C-3:C-4:H-1:H-1:	C[5x3,5x5,20x6]-6:C[6a]-3:C-3:	C(CC[5x3,5x5,20x6]C[6a])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(CC[6a]C)	C(CC[5x3,5x5,20x6]C[6a])(C[6a]C[6a]2)(CCHH)	C(CC[6a]C)(CH3)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(CC[6a]C)	128.7295	0.342	2	128.7295	0.117	2	128.7295	0.117	2	128.7295	0.117	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:2:1:	3:3:1:	N[5]-3:C-3:C-4:	C-3:C-4:O-2:H-1:	C[6a]-3:C-3:H-1:	C(N[5]C[5]N[5])(CC[6a]H)(CCHO)	C(CN[5]C)(CC3)(OH)(H)	C(C[6a]C[6a]2)(CN[5]C)(H)	C(N[5]C[5]N[5])(CC[6a]H)(CCHO)	C(CN[5]C)(CC3)(OH)(H)	C(C[6a]C[6a]2)(CN[5]C)(H)	126.6013	1.217	6	126.6013	1.482	6	126.6013	1.482	6	126.6534	1.209	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:2:1:	3:3:1:	N[5a]-3:C-3:C-4:	C-3:C-4:O-2:H-1:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	C(CN[5a]C)(CC3)(OH)(H)	C(C[6a]C[6a]2)(CN[5a]C)(H)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	C(CN[5a]C)(CC3)(OH)(H)	C(C[6a]C[6a]2)(CN[5a]C)(H)	126.8095	0.995	2	126.8095	0.990	2	126.8095	0.990	2	126.6534	1.209	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:3:1:	3:3:1:	C[5a]-3:C-3:C-4:	C-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C(CC[5a]C)(CHOO)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C(CC[5a]C)(CHOO)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]C)(H)	124.3060	0.000	1	124.3060	0.000	1	124.3060	0.000	1	121.1360	20.098	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:3:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CC[6a]C)(CHNO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CC[6a]C)(CHNO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(H)	117.9660	0.000	1	117.9660	0.000	1	117.9660	0.000	1	121.1360	20.098	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:4:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-4:C-4:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CC[6a]C)(CH3)2(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CC[6a]C)(CH3)2(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]C)(H)	121.6590	0.000	1	121.6590	0.000	1	121.6590	0.000	1	121.6590	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:4:1:	3:3:3:	C[6a]-3:C-3:C-4:	C-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(CCCH)	C(CC[6a]C)(CH3)2(H)	C(C[6a]C[6a]2)2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2)(CCCH)	C(CC[6a]C)(CH3)2(H)	C(C[6a]C[6a]2)2(CC[6a]C)	122.8550	0.000	1	122.8550	0.000	1	122.8550	0.000	1	122.8550	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:4:2:	3:3:4:	C[6a]-3:C-3:C-4:	C-3:C-4:C-4:O-2:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CCCO)	C(CC[6a]C)(CH3)2(OH)	C(C[6a]C[6a]2)(CC[6a]C)(CCCO)	C(C[6a]C[6a]2)(CC[6a]C)(CCCO)	C(CC[6a]C)(CH3)2(OH)	C(C[6a]C[6a]2)(CC[6a]C)(CCCO)	129.6460	0.099	2	129.6460	0.010	2	129.6460	0.010	2	129.6460	0.010	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:4:3:	3:3:1:	C[6a]-3:C-3:C-4:	C-3:C-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CC3)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CC3)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(C[6a]C[6a]2)(CC[6a]C)(H)	119.1890	0.000	1	119.1890	0.000	1	119.1890	0.000	1	119.1890	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:4:4:	3:3:2:	C[6a]-3:C-3:C-4:	C-3:C-4:C-4:C-4:	B[5]-3:C-3:C-2:	C(C[6a]C[6a]2)(CB[5]C)(CC3)	C(CC[6a]C)(CH3)3	C(B[5]O[5]2)(CC[6a]C)(CC[6a])	C(C[6a]C[6a]2)(CB[5]C)(CC3)	C(CC[6a]C)(CH3)3	C(B[5]O[5]2)(CC[6a]C)(CC[6a])	126.8510	0.000	1	126.8510	0.000	1	126.8510	0.000	1	126.8510	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:4:4:	3:3:4:	C[6a]-3:C-3:C-4:	C-3:C-4:C-4:C-4:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CC3)	C(CC[6a]C)(CH3)3	C(C[6a]C[6a]2)(CC[6a]C)(CC3)	C(C[6a]C[6a]2)(CC[6a]C)(CC3)	C(CC[6a]C)(CH3)3	C(C[6a]C[6a]2)(CC[6a]C)(CC3)	126.8050	0.324	2	126.8050	0.105	2	126.8050	0.105	2	126.8050	0.105	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	3:4:4:4:	4:3:1:	C[6a]-3:C-3:C-4:	C-3:C-4:C-4:C-4:	Si[4]-4:C-3:H-1:	C(C[6a]C[6a]2)(CSi[4]H)(CC3)	C(CC[6a]C)(CH3)3	C(Si[4]C[4,6a]C[6a]C[4])(CC[6a]C)(H)	C(C[6a]C[6a]2)(CSi[4]H)(CC3)	C(CC[6a]C)(CH3)3	C(Si[4]C[4,6a]C[6a]C[4])(CC[6a]C)(H)	123.7500	0.000	1	123.7500	0.000	1	123.7500	0.000	1	123.7500	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CC[6]O)(CCHH)	C(CCCH)(CCC)(H)2	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CC[6]O)(CCHH)	C(CCCH)(CCC)(H)2	C(C[5a]C[5a]N[5a])(CCC)(H)	122.9790	0.000	1	122.9790	0.000	1	122.9790	0.000	1	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]C[4])(CC[6a]H)(CCHH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]C[4])(CC[6a]H)(CCHH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.7460	0.000	1	124.7460	0.000	1	126.5809	0.980	8	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC[3]O)(CCHH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CC[3]O)(CCHH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.1600	0.000	1	126.1600	0.000	1	126.5809	0.980	8	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC[6a]O)(CCHH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CC[6a]O)(CCHH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.9186	0.779	5	126.9186	0.606	5	126.5809	0.980	8	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC[6a]O)(CCHH)	C(CHHO)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CC[6a]O)(CCHH)	C(CHHO)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	127.1480	0.000	1	127.1480	0.000	1	126.5809	0.980	8	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]H)(CC[6a]O)(CCHH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]H)(CC[6a]O)(CCHH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	116.6146	0.807	5	116.6146	0.651	5	116.3354	0.543	8	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]H)(CC[6a]O)(CCHH)	C(CHHO)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]H)(CC[6a]O)(CCHH)	C(CHHO)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	116.0570	0.000	1	116.0570	0.000	1	116.3354	0.543	8	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]N)(CC[6a]O)(CCHH)	C(CCHN)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]N)(CC[6a]O)(CCHH)	C(CCHN)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	115.7765	0.323	2	115.7765	0.104	2	116.3354	0.543	8	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]HN)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CC[6a]HN)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	123.1585	0.684	2	123.1585	0.468	2	123.1585	0.468	2	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	P-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CHHP)	C(PC[6a]2S)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CHHP)	C(PC[6a]2S)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	120.0820	0.000	1	120.0820	0.000	1	120.0820	0.000	1	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:1:	C[6a]-3:C-3:C-4:	S-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(CHHS)	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CHHS)	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(H)	118.4450	0.000	1	118.4450	0.000	1	118.4450	0.000	1	121.4835	22.503	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:3:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[4]-3:C[6a]-3:C-3:	C(CC[6a]C[4])(CC[6a]H)(CCHH)	C(CCHH)(CCC)(H)2	C(C[4]Si[4]C[4])(C[6a]C[6a]2)(CCC)	C(CC[6a]C[4])(CC[6a]H)(CCHH)	C(CCHH)(CCC)(H)2	C(C[4]Si[4]C[4])(C[6a]C[6a]2)(CCC)	116.8510	0.000	1	116.8510	0.000	1	116.8510	0.000	1	118.0787	1.156	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	3:3:3:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CC[6a]O)(CCHH)	C(CCHN)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(NCH)	C(CC[6a]N)(CC[6a]O)(CCHH)	C(CCHN)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(NCH)	118.6925	0.226	2	118.6925	0.051	2	118.6925	0.051	2	118.0787	1.156	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	4:3:1:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[3]-4:C-3:O-1:	C(CC[6a]H)(CC[3]O)(CCHH)	C(CCHH)(CCC)(H)2	C(C[3]C[3]2C)(CCC)(O)	C(CC[6a]H)(CC[3]O)(CCHH)	C(CCHH)(CCC)(H)2	C(C[3]C[3]2C)(CCC)(O)	118.6090	0.000	1	118.6090	0.000	1	118.6090	0.000	1	117.1660	3.498	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	4:3:1:	C-3:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:O-1:	C(CC[5a]H)(CC[6]O)(CCHH)	C(CCCH)(CCC)(H)2	C(C[6]C[6]2H)(CCC)(O)	C(CC[5a]H)(CC[6]O)(CCHH)	C(CCCH)(CCC)(H)2	C(C[6]C[6]2H)(CCC)(O)	115.0530	0.000	1	115.0530	0.000	1	115.0530	0.000	1	117.1660	3.498	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:1:1:	4:3:1:	C[6a]-3:C-3:C-4:	S-4:C-3:H-1:H-1:	C[3]-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[3]H)(CHHS)	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[3]C[3]2P)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[3]H)(CHHS)	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[3]C[3]2P)(CC[6a]C)(H)	117.8360	0.000	1	117.8360	0.000	1	117.8360	0.000	1	117.1660	3.498	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:2:1:	3:3:3:	C-3:C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]Co)(CC[6a]C)(CCHO)	C(CH3)(CCC)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]Co)(CCC)	C(CC[6a]Co)(CC[6a]C)(CCHO)	C(CH3)(CCC)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]Co)(CCC)	120.0680	0.000	1	120.0680	0.000	1	120.0680	0.000	1	120.0680	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:3:2:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:C-3:C-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC[6a]O)(CC3)	C(CCCH)(CCC)(COO)(CN)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CC[6a]O)(CC3)	C(CCCH)(CCC)(COO)(CN)	C(C[6a]C[6a]2)(CCC)(H)	122.8360	0.977	2	122.8360	0.955	2	122.4843	0.848	3	118.9817	15.198	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:3:2:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:C-3:C-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC[6a]O)(CC3)	C(CCHH)(CCC)(COO)(CN)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CC[6a]O)(CC3)	C(CCHH)(CCC)(COO)(CN)	C(C[6a]C[6a]2)(CCC)(H)	121.7810	0.000	1	121.7810	0.000	1	122.4843	0.848	3	118.9817	15.198	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:3:2:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:C-3:C-2:	C[6a]-3:C-3:O-1:	C(CC[6a]H)(CC[6a]O)(CC3)	C(CCCH)(CCC)(COO)(CN)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]H)(CC[6a]O)(CC3)	C(CCCH)(CCC)(COO)(CN)	C(C[6a]C[6a]2)(CCC)(O)	115.6295	0.739	2	115.6295	0.546	2	115.4790	0.341	3	118.9817	15.198	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:3:3:2:	3:3:1:	C-3:C-3:C-4:	C-4:C-3:C-3:C-2:	C[6a]-3:C-3:O-1:	C(CC[6a]H)(CC[6a]O)(CC3)	C(CCHH)(CCC)(COO)(CN)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]H)(CC[6a]O)(CC3)	C(CCHH)(CCC)(COO)(CN)	C(C[6a]C[6a]2)(CCC)(O)	115.1780	0.000	1	115.1780	0.000	1	115.4790	0.341	3	118.9817	15.198	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:4:3:1:	3:3:1:	N-3:C-3:C-4:	C-4:C-4:C-3:H-1:	C[5]-3:C-3:H-1:	C(NC[6a]Zn)(CC[5]H)(CCCH)	C(CH3)2(CCN)(H)	C(C[5]N[5]O[5])(CCN)(H)	C(NC[6a]Zn)(CC[5]H)(CCCH)	C(CH3)2(CCN)(H)	C(C[5]N[5]O[5])(CCN)(H)	116.3700	0.658	2	116.3700	0.432	2	116.3700	0.432	2	116.3700	0.432	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:4:4:3:	3:3:1:	C-3:N-3:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(NLiSi)(CC3)	C(CH3)3(CCN)	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6a]H)(NLiSi)(CC3)	C(CH3)3(CCN)	C(C[6a]C[6a]2)(CCN)(H)	117.7855	0.340	2	117.7855	0.116	2	117.7855	0.116	2	122.1456	20.275	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:4:4:3:	3:3:1:	C-3:O-3:C-4:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OZn2)(CC3)	C(CH3)3(CCO)	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(OZn2)(CC3)	C(CH3)3(CCO)	C(C[6]C[6]N[6])(CCO)(H)	122.9387	0.395	3	122.9387	0.156	3	122.9387	0.156	3	122.1456	20.275	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:3:4:	4:4:4:3:	3:3:1:	C-3:P-3:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(PC[6]P)(CC3)	C(CH3)3(CCP)	C(C[6a]C[6a]2)(CCP)(H)	C(CC[6a]H)(PC[6]P)(CC3)	C(CH3)3(CCP)	C(C[6a]C[6a]2)(CCP)(H)	124.2593	6.640	3	124.2593	44.094	3	124.2593	44.094	3	122.1456	20.275	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	2:3:1:1:	3:3:1:	C-3:C-4:H-1:	O-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(H)	C(OC[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHO)(H)	C(OC[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	125.2690	0.000	1	125.2690	0.000	1	125.2690	0.000	1	124.8750	0.353	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	2:3:1:1:	3:3:1:	C-3:C-4:H-1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHS)(H)	C(SC[6a])(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCH)(H)	C(CC[6a]H)(CHHS)(H)	C(SC[6a])(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCH)(H)	125.1640	0.000	1	125.1640	0.000	1	125.1640	0.000	1	124.8750	0.353	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	2:3:1:1:	3:3:1:	C-3:C-4:H-1:	Se-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CSeHH)(H)	C(SeC[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CSeHH)(H)	C(SeC[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.1920	0.000	1	124.1920	0.000	1	124.1920	0.000	1	124.8750	0.353	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	2:3:1:1:	3:4:3:	C-3:C-4:H-1:	O-2:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHO)(H)	C(OC[6])(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CHHO)(H)	C(OC[6])(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	126.4790	0.000	1	126.4790	0.000	1	126.4790	0.000	1	126.5075	0.002	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	2:3:1:1:	3:4:3:	C-3:C-4:H-1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHS)(H)	C(SC[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(CHHS)(H)	C(SC[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	126.5360	0.000	1	126.5360	0.000	1	126.5360	0.000	1	126.5075	0.002	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	2:3:1:1:	4:3:1:	C-3:C-4:H-1:	O-2:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHO)(H)	C(OC[6])(CCH)(H)2	C(C[5]C[5,6,6]C[5]H)(CCH)(H)	C(CC[5]H)(CHHO)(H)	C(OC[6])(CCH)(H)2	C(C[5]C[5,6,6]C[5]H)(CCH)(H)	123.8595	0.052	2	123.8595	0.003	2	123.8595	0.003	2	125.7726	3.119	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	2:3:1:1:	4:3:1:	C-3:C-4:H-1:	O-2:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CHHO)(H)	C(OP[6])(CCH)(H)2	C(C[6]C[6]O[6]H)(CCH)(H)	C(CC[6]H)(CHHO)(H)	C(OP[6])(CCH)(H)2	C(C[6]C[6]O[6]H)(CCH)(H)	127.0480	0.369	3	127.0480	0.136	3	127.0480	0.136	3	125.7726	3.119	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	2:3:3:1:	3:3:1:	C-3:C-4:H-1:	O-2:C-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(OC[6a])(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(OC[6a])(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.0590	2.507	2	124.0590	6.287	2	124.0590	6.287	2	124.0590	6.287	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	2:4:3:1:	3:3:1:	C-3:C-4:H-1:	O-2:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(OC[4])(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(OC[4])(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.8650	0.000	1	123.8650	0.000	1	123.8650	0.000	1	123.8650	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	2:4:3:1:	3:3:3:	C-3:C-4:H-1:	S-2:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCHS)(H)	C(SC[6a])(CCHH)(CCH)(H)	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CCHS)(H)	C(SC[6a])(CCHH)(CCH)(H)	C(C[6a]C[6a]2)2(CCH)	126.4980	0.000	1	126.4980	0.000	1	126.4980	0.000	1	126.4980	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	2:3:1:	C-3:C-4:Cl-1:	C-3:H-1:H-1:H-1:	O-2:C-3:Cl-1:	C(CClO)(CH3)(Cl)	C(CClC)(H)3	C(OC[6])(CClC)(Cl)	C(CClO)(CH3)(Cl)	C(CClC)(H)3	C(OC[6])(CClC)(Cl)	128.1120	0.000	1	128.1120	0.000	1	128.1120	0.000	1	128.1120	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:2:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:N-2:Cl-1:	C(CClN)(CH3)(O)	C(CCO)(H)3	C(CCO)(NN)(Cl)	C(CClN)(CH3)(O)	C(CCO)(H)3	C(CCO)(NN)(Cl)	117.2387	0.212	6	117.2387	0.045	6	117.2387	0.045	6	117.2387	0.045	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:2:3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C[6a]-3:S-2:C-3:	C(CC[6a]S)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)(SC[6a])(CCH)	C(CC[6a]S)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)(SC[6a])(CCH)	124.8610	0.000	1	124.8610	0.000	1	124.8610	0.000	1	124.8610	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:Cl-1:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CF3)(Cl)	C(CClC)(F)3	C(C[6a]C[6a]2)(CClC)(H)	C(CC[6a]H)(CF3)(Cl)	C(CClC)(F)3	C(C[6a]C[6a]2)(CClC)(H)	122.3230	0.267	2	122.3230	0.071	2	122.3230	0.071	2	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)(CCH)(H)	123.5982	1.512	8	123.5982	2.287	8	123.5982	2.287	8	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:N-3:Cl-1:	C(CClN)(CH3)(H)	C(CCH)(H)3	C(CCH)(NCS)(Cl)	C(CClN)(CH3)(H)	C(CCH)(H)3	C(CCH)(NCS)(Cl)	124.2610	0.000	1	124.2610	0.000	1	124.2610	0.000	1	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]2)(CCH)(H)	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]2)(CCH)(H)	123.3550	0.000	1	123.3550	0.000	1	123.3550	0.000	1	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:Cl-1:	C(CC[5a]Cl)(CH3)(H)	C(CCH)(H)3	C(C[5a]C[5a,6a]C[5a])(CCH)(Cl)	C(CC[5a]Cl)(CH3)(H)	C(CCH)(H)3	C(C[5a]C[5a,6a]C[5a])(CCH)(Cl)	126.4120	0.000	1	126.4120	0.000	1	126.4120	0.000	1	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(H)	C(CCH)(H)3	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C(CC[5a]H)(CH3)(H)	C(CCH)(H)3	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	126.8480	0.000	1	126.8480	0.000	1	126.9960	1.678	3	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(H)	C(CCH)(H)3	C(C[5a]N[5a]2)(CCH)(H)	C(CC[5a]H)(CH3)(H)	C(CCH)(H)3	C(C[5a]N[5a]2)(CCH)(H)	127.0700	1.823	2	127.0700	3.323	2	126.9960	1.678	3	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6,6]C[6])(CCH)(H)	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6,6]C[6])(CCH)(H)	127.0360	0.379	4	127.0360	0.143	4	126.2000	1.218	7	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]2)(CCH)(H)	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]2)(CCH)(H)	125.3180	0.000	1	125.3180	0.000	1	126.2000	1.218	7	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]O[6])(CCH)(H)	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]O[6])(CCH)(H)	124.9690	0.525	2	124.9690	0.275	2	126.2000	1.218	7	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[5,6a]C[6a])(CCH)(H)	C(CC[6a]H)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[5,6a]C[6a])(CCH)(H)	122.9645	0.535	2	122.9645	0.287	2	124.6696	5.555	12	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCH)(H)	125.2169	2.726	8	125.2169	7.433	8	124.6696	5.555	12	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]O[6a])(CCH)(H)	C(CC[6a]H)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]O[6a])(CCH)(H)	124.1855	0.329	2	124.1855	0.108	2	124.6696	5.555	12	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:H-1:	C(CN[5a]H)(CH3)(H)	C(CCH)(H)3	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	C(CN[5a]H)(CH3)(H)	C(CCH)(H)3	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	126.9420	0.000	1	126.9420	0.000	1	126.9420	0.000	1	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CCl3)(O)	C(CCO)(Cl)3	C(C[5]C[5]N[5])(CCO)(H)	C(CC[5]H)(CCl3)(O)	C(CCO)(Cl)3	C(C[5]C[5]N[5])(CCO)(H)	115.3570	0.000	1	115.3570	0.000	1	115.3570	0.000	1	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:Br-1:	C(CBrC)(CH3)(O)	C(CCO)(H)3	C(CCN)(CCO)(Br)	C(CBrC)(CH3)(O)	C(CCO)(H)3	C(CCN)(CCO)(Br)	120.3852	0.967	4	120.3852	0.934	4	120.3852	0.934	4	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5,5]O[5])(CCO)(H)	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5,5]O[5])(CCO)(H)	117.2840	0.000	1	117.2840	0.000	1	116.7960	0.474	6	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5,6a]N[5])(CCO)(H)	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5,6a]N[5])(CCO)(H)	116.0240	0.315	2	116.0240	0.099	2	116.7960	0.474	6	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]N[5])(CCO)(H)	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]N[5])(CCO)(H)	117.0700	0.000	1	117.0700	0.000	1	116.7960	0.474	6	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]O[5])(CCO)(H)	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]O[5])(CCO)(H)	116.7080	0.000	1	116.7080	0.000	1	116.7960	0.474	6	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	C(C[5]N[5]S[5])(CCO)(H)	C(CC[5]H)(CH3)(O)	C(CCO)(H)3	C(C[5]N[5]S[5])(CCO)(H)	117.6660	0.000	1	117.6660	0.000	1	116.7960	0.474	6	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]N[6])(CCO)(H)	119.1305	0.323	2	119.1305	0.104	2	117.9415	3.030	4	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]O[6])(CCO)(H)	C(CC[6]H)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]O[6])(CCO)(H)	115.4620	0.000	1	115.4620	0.000	1	117.9415	3.030	4	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(O)	C(CCO)(H)3	C(C[6]N[6]2)(CCO)(H)	C(CC[6]H)(CH3)(O)	C(CCO)(H)3	C(C[6]N[6]2)(CCO)(H)	118.0430	0.000	1	118.0430	0.000	1	117.9415	3.030	4	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CH3)(O)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)(O)	C(CC[6a]O)(CH3)(O)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)(O)	116.9420	0.000	1	116.9420	0.000	1	116.9420	0.000	1	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:C-4:S-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(S)	C(CCS)(H)3	C(C[5]S[5]2)(CCS)(H)	C(CC[5]H)(CH3)(S)	C(CCS)(H)3	C(C[5]S[5]2)(CCS)(H)	117.1640	0.000	1	117.1640	0.000	1	117.1640	0.000	1	122.6108	14.800	53	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:F-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(CH3)(F)	C(CCF)(H)3	C(C[6a]C[6a]2)(CCF)(OS)	C(CC[6a]O)(CH3)(F)	C(CCF)(H)3	C(C[6a]C[6a]2)(CCF)(OS)	129.6340	0.000	1	129.6340	0.000	1	129.6340	0.000	1	124.1646	23.906	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)(CCH)(OC)	C(CC[6a]O)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)(CCH)(OC)	127.6435	0.484	2	127.6435	0.235	2	127.6435	0.235	2	124.1646	23.906	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCH)(ONi)	C(CC[6a]O)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCH)(ONi)	124.9530	0.000	1	124.9530	0.000	1	125.8170	1.493	2	124.1646	23.906	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCH)(OP)	C(CC[6a]O)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCH)(OP)	126.6810	0.000	1	126.6810	0.000	1	125.8170	1.493	2	124.1646	23.906	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:I-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(CH3)(I)	C(CCI)(H)3	C(C[6a]C[6a]2)(CCI)(CN)	C(CC[6a]C)(CH3)(I)	C(CCI)(H)3	C(C[6a]C[6a]2)(CCI)(CN)	127.2680	0.000	1	127.2680	0.000	1	127.2680	0.000	1	124.1646	23.906	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(CH3)(O)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)(CC)	C(CC[6a]C)(CH3)(O)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)(CC)	117.7320	0.000	1	117.7320	0.000	1	117.3465	0.297	2	124.1646	23.906	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(CH3)(O)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)(CRu)	C(CC[6a]C)(CH3)(O)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)(CRu)	116.9610	0.000	1	116.9610	0.000	1	117.3465	0.297	2	124.1646	23.906	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:2:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:N-2:	C(CN[6]N)(CH3)(O)	C(CCO)(H)3	C(N[6]C[6]2)(CCO)(NN)	C(CN[6]N)(CH3)(O)	C(CCO)(H)3	C(N[6]C[6]2)(CCO)(NN)	118.9650	0.000	1	118.9650	0.000	1	118.9650	0.000	1	124.1646	23.906	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:F-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CH3)(F)	C(CCF)(H)3	C(C[6a]C[6a]2)2(CCF)	C(CC[6a]2)(CH3)(F)	C(CCF)(H)3	C(C[6a]C[6a]2)2(CCF)	131.4210	0.000	1	131.4210	0.000	1	131.4210	0.000	1	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)(CCH)(NCH)	C(CC[6a]N)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)(CCH)(NCH)	125.4570	0.000	1	125.4570	0.000	1	125.4570	0.000	1	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)2(CCH)	127.9420	0.000	1	127.9420	0.000	1	127.9420	0.000	1	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:F-1:F-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CFFH)(H)	C(CCH)(F)2(H)	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CFFH)(H)	C(CCH)(F)2(H)	C(C[6a]C[6a]2)2(CCH)	124.9020	0.000	1	124.9020	0.000	1	124.9020	0.000	1	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:N-3:	C(CC[5]N)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]2)(CCH)(NCS)	C(CC[5]N)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]2)(CCH)(NCS)	126.6505	0.930	2	126.6505	0.865	2	126.6505	0.865	2	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-3:	C(CC[6a]C[5])(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCH)	C(CC[6a]C[5])(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCH)	126.5160	0.000	1	126.5160	0.000	1	126.5160	0.000	1	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCC)(CCH)	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCC)(CCH)	127.9715	1.255	2	127.9715	1.575	2	127.2413	1.248	4	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCH)(COO)	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCH)(COO)	126.5110	0.187	2	126.5110	0.035	2	127.2413	1.248	4	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCH)(NCC)	C(CC[6a]N)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCH)(NCC)	126.7240	0.758	6	126.7240	0.575	6	126.7240	0.575	6	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCH)	C(CC[6a]2)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCH)	126.9610	0.000	1	126.9610	0.000	1	126.7157	0.108	3	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)2(CCH)	126.5930	0.355	2	126.5930	0.126	2	126.7157	0.108	3	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-3:	C(CC[6a]N)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(CCH)	C(CC[6a]N)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(NC[6a]C)(CCH)	127.1380	0.000	1	127.1380	0.000	1	127.1380	0.000	1	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	N[6a]-3:C[6a]-3:C-3:	C(CC[6a]N[6a])(CH3)(H)	C(CCH)(H)3	C(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCH)	C(CC[6a]N[6a])(CH3)(H)	C(CCH)(H)3	C(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCH)	125.7880	0.000	1	125.7880	0.000	1	125.7880	0.000	1	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:O-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CHHO)(H)	C(CCH)(H)2(O)	C(C[6a]C[6a]2)(CCC)(CCH)	C(CC[6a]C)(CHHO)(H)	C(CCH)(H)2(O)	C(C[6a]C[6a]2)(CCC)(CCH)	125.6645	0.257	2	125.6645	0.066	2	125.6645	0.066	2	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5,6a]O[5])(CCO)2	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5,6a]O[5])(CCO)2	119.3535	3.846	2	119.3535	14.791	2	121.1274	8.985	8	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]N[5])(CCO)(COO)	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]N[5])(CCO)(COO)	118.1980	0.000	1	118.1980	0.000	1	121.1274	8.985	8	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]N[5]S[5])(CCO)2	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]N[5]S[5])(CCO)2	123.1500	2.223	2	123.1500	4.942	2	121.1274	8.985	8	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]S[5]2)(CC[6a]O)(CCO)	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]S[5]2)(CC[6a]O)(CCO)	119.5900	0.000	1	119.5900	0.000	1	121.1274	8.985	8	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]Se[5]N[5])(CCO)2	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]Se[5]N[5])(CCO)2	123.1120	3.141	2	123.1120	9.866	2	121.1274	8.985	8	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C[6a]-3:C-3:	C(CC[6a]C[5])(CH3)(O)	C(CCO)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCO)	C(CC[6a]C[5])(CH3)(O)	C(CCO)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCO)	118.4825	0.356	2	118.4825	0.127	2	118.4825	0.127	2	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(CH3)(O)	C(CCO)(H)3	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	C(CC[5a]C)(CH3)(O)	C(CCO)(H)3	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	121.1625	0.821	2	121.1625	0.674	2	121.1625	0.674	2	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C[5]-3:C-3:	C(CC[5a]C[5])(CH3)(O)	C(CCO)(H)3	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	C(CC[5a]C[5])(CH3)(O)	C(CCO)(H)3	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	115.0270	0.000	1	115.0270	0.000	1	115.0270	0.000	1	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]2)(CCO)2	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]2)(CCO)2	122.0964	1.702	8	122.0964	2.895	8	122.2225	2.731	12	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]N[6])(CCO)2	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]N[6])(CCO)2	120.9905	0.640	2	120.9905	0.410	2	122.2225	2.731	12	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]N[6]2)(CCO)2	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]N[6]2)(CCO)2	123.9590	0.409	2	123.9590	0.167	2	122.2225	2.731	12	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(O)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(O)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	122.0623	1.758	15	122.0623	3.092	15	122.0623	3.092	15	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C[5]-3:C-3:	C(CC[6a]C[5])(CH3)(O)	C(CCO)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C(CC[6a]C[5])(CH3)(O)	C(CCO)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	117.2790	0.000	1	117.2790	0.000	1	117.2790	0.000	1	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:C-3:	C(CN[5a]C)(CH3)(O)	C(CCO)(H)3	C(N[5a]C[5a]N[5a])(CCO)2	C(CN[5a]C)(CH3)(O)	C(CCO)(H)3	C(N[5a]C[5a]N[5a])(CCO)2	122.6875	0.795	2	122.6875	0.633	2	122.6875	0.633	2	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	S[5]-3:C-3:C-3:	C(CS[5]C)(CH3)(O)	C(CCO)(H)3	C(S[5]C[5,6]C[5])(CCO)(COO)	C(CS[5]C)(CH3)(O)	C(CCO)(H)3	C(S[5]C[5,6]C[5])(CCO)(COO)	119.7320	0.000	1	119.7320	0.000	1	119.7320	0.000	1	123.3320	10.759	68	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:F-1:	C-3:F-1:F-1:F-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CF3)(F)	C(CCF)(F)3	C(C[6a]C[6a]2)(CCHH)(CCF)	C(CC[6a]C)(CF3)(F)	C(CCF)(F)3	C(C[6a]C[6a]2)(CCHH)(CCF)	132.2810	0.000	1	132.2810	0.000	1	132.2810	0.000	1	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C[6a]-3:S-4:C-3:	C(CC[6a]S)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)(SNOO)(CCH)	C(CC[6a]S)(CF3)(H)	C(CCH)(F)3	C(C[6a]C[6a]2)(SNOO)(CCH)	126.8260	0.000	1	126.8260	0.000	1	126.8260	0.000	1	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5,6]C[5])(CH3)(CCH)	125.8300	0.000	1	125.8300	0.000	1	125.7790	0.005	2	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]2)(CH3)(CCH)	125.7280	0.000	1	125.7280	0.000	1	125.7790	0.005	2	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(CH3)(H)	C(CCH)(H)3	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	C(CC[5a]C)(CH3)(H)	C(CCH)(H)3	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	127.1635	0.432	2	127.1635	0.187	2	127.1635	0.187	2	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CC3)(CCH)	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CC3)(CCH)	124.8630	0.000	1	124.8630	0.000	1	126.7764	1.920	5	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCCH)(CCH)	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CCCH)(CCH)	127.8550	0.000	1	127.8550	0.000	1	126.7764	1.920	5	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	126.4775	0.790	2	126.4775	0.624	2	126.7764	1.920	5	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(CH3)(CCH)	128.2090	0.000	1	128.2090	0.000	1	126.7764	1.920	5	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C[5]-4:C-3:	C(CC[6a]C[5])(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)	C(CC[6a]C[5])(CH3)(H)	C(CCH)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)	126.1360	0.000	1	126.1360	0.000	1	126.1360	0.000	1	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:I-1:	C-3:F-1:H-1:H-1:	C[6a]-3:P-4:C-3:	C(CC[6a]P)(CFHH)(I)	C(CCI)(F)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCI)	C(CC[6a]P)(CFHH)(I)	C(CCI)(F)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCI)	127.6620	0.401	5	127.6620	0.160	5	127.6620	0.160	5	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:I-1:	C-3:F-1:H-1:H-1:	C[6a]-3:P[6]-4:C-3:	C(CC[6a]P[6])(CFHH)(I)	C(CCI)(F)(H)2	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCI)	C(CC[6a]P[6])(CFHH)(I)	C(CCI)(F)(H)2	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCI)	127.5110	0.000	1	127.5110	0.000	1	127.5110	0.000	1	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:I-1:	C-3:H-1:H-1:I-1:	C[6a]-3:P-4:C-3:	C(CC[6a]P)(CHHI)(I)	C(CCI)(H)2(I)	C(C[6a]C[6a]2)(PC[6a]2O)(CCI)	C(CC[6a]P)(CHHI)(I)	C(CCI)(H)2(I)	C(C[6a]C[6a]2)(PC[6a]2O)(CCI)	129.4545	0.883	2	129.4545	0.780	2	129.4545	0.780	2	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:S-4:C-3:	C(CC[5]S)(CH3)(O)	C(CCO)(H)3	C(C[5]N[5]O[5])(SCOO)(CCO)	C(CC[5]S)(CH3)(O)	C(CCO)(H)3	C(C[5]N[5]O[5])(SCOO)(CCO)	122.5370	0.000	1	122.5370	0.000	1	122.5370	0.000	1	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]N[6])(CH3)(CCO)	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]N[6])(CH3)(CCO)	117.2180	0.000	1	117.2180	0.000	1	117.0990	0.163	4	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	116.7845	0.127	2	116.7845	0.016	2	117.0990	0.163	4	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	3:4:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	117.6090	0.000	1	117.6090	0.000	1	117.0990	0.163	4	125.6269	17.547	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:Cl-1:	C-3:F-1:F-1:F-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CF3)(Cl)	C(CClC)(F)3	C(C[3]C[3]2H)(CClC)(H)	C(CC[3]H)(CF3)(Cl)	C(CClC)(F)3	C(C[3]C[3]2H)(CClC)(H)	123.4768	0.548	9	123.4768	0.300	9	123.4768	0.300	9	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:F-1:	C-3:F-1:F-1:F-1:	Ge-4:C-3:F-1:	C(CGeF)(CF3)(F)	C(CCF)(F)3	C(GeC[6a]3)(CCF)(F)	C(CGeF)(CF3)(F)	C(CCF)(F)3	C(GeC[6a]3)(CCF)(F)	128.9640	0.000	1	128.9640	0.000	1	128.9640	0.000	1	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C-4:C-3:Br-1:	C(CBrC)(CF3)(H)	C(CCH)(F)3	C(CC[6a]2H)(CCH)(Br)	C(CBrC)(CF3)(H)	C(CCH)(F)3	C(CC[6a]2H)(CCH)(Br)	126.8420	0.147	2	126.8420	0.022	2	126.8420	0.022	2	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	Ge-4:C-3:H-1:	C(CGeH)(CF3)(H)	C(CCH)(F)3	C(GeC[6a]3)(CCH)(H)	C(CGeH)(CF3)(H)	C(CCH)(F)3	C(GeC[6a]3)(CCH)(H)	125.7950	0.018	2	125.7950	0.000	2	125.7950	0.000	2	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	B[5,5]-4:C-3:H-1:	C(CB[5,5]H)(CH3)(H)	C(CCH)(H)3	C(B[5,5]N[5,5]O[5]2)(CCH)(H)	C(CB[5,5]H)(CH3)(H)	C(CCH)(H)3	C(B[5,5]N[5,5]O[5]2)(CCH)(H)	126.0260	0.000	1	126.0260	0.000	1	126.0260	0.000	1	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CH3)(H)	C(CCH)(H)3	C(C[3]C[3,6]2C)(CCH)(H)	C(CC[3]H)(CH3)(H)	C(CCH)(H)3	C(C[3]C[3,6]2C)(CCH)(H)	126.9510	0.000	1	126.9510	0.000	1	126.9510	0.000	1	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:H-1:	C(CC[4]H)(CH3)(H)	C(CCH)(H)3	C(C[4]C[4]2H)(CCH)(H)	C(CC[4]H)(CH3)(H)	C(CCH)(H)3	C(C[4]C[4]2H)(CCH)(H)	126.7410	0.561	2	126.7410	0.315	2	125.6567	3.685	3	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:H-1:	C(CC[4]H)(CH3)(H)	C(CCH)(H)3	C(C[4]C[4]O[4]H)(CCH)(H)	C(CC[4]H)(CH3)(H)	C(CCH)(H)3	C(C[4]C[4]O[4]H)(CCH)(H)	123.4880	0.000	1	123.4880	0.000	1	125.6567	3.685	3	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,5]-4:C-3:H-1:	C(CC[5,5]H)(CH3)(H)	C(CCH)(H)3	C(C[5,5]C[5,5]N[5]O[5])(CCH)(H)	C(CC[5,5]H)(CH3)(H)	C(CCH)(H)3	C(C[5,5]C[5,5]N[5]O[5])(CCH)(H)	123.3735	0.088	2	123.3735	0.008	2	123.3735	0.008	2	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:H-1:	C(CC[5,6]H)(CH3)(H)	C(CCH)(H)3	C(C[5,6]C[5a,6]N[5,6]C[5])(CCH)(H)	C(CC[5,6]H)(CH3)(H)	C(CCH)(H)3	C(C[5,6]C[5a,6]N[5,6]C[5])(CCH)(H)	125.5010	0.000	1	125.5010	0.000	1	125.5010	0.000	1	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5,5]C[5]O)(CCH)(H)	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5,5]C[5]O)(CCH)(H)	125.6125	0.054	2	125.6125	0.003	2	125.1923	1.928	12	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5,5]O[5]H)(CCH)(H)	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5,5]O[5]H)(CCH)(H)	125.7670	0.000	1	125.7670	0.000	1	125.1923	1.928	12	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5,6]C[5]H)(CCH)(H)	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5,6]C[5]H)(CCH)(H)	125.0175	0.868	2	125.0175	0.753	2	125.1923	1.928	12	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5,6]C[5]O)(CCH)(H)	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5,6]C[5]O)(CCH)(H)	128.8310	0.000	1	128.8310	0.000	1	125.1923	1.928	12	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]2H)(CCH)(H)	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]2H)(CCH)(H)	125.1600	0.601	2	125.1600	0.361	2	125.1923	1.928	12	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[6a]C[5]2)(CCH)(H)	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	C(C[5]C[6a]C[5]2)(CCH)(H)	124.0325	0.493	4	124.0325	0.243	4	125.1923	1.928	12	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:H-1:	C(CC[6,6]H)(CH3)(H)	C(CCH)(H)3	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	C(CC[6,6]H)(CH3)(H)	C(CCH)(H)3	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	124.4440	0.044	2	124.4440	0.002	2	124.4440	0.002	2	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6,6a]N[6]H)(CCH)(H)	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6,6a]N[6]H)(CCH)(H)	124.6700	0.650	4	124.6700	0.423	4	125.5628	1.124	11	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]2H)(CCH)(H)	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]2H)(CCH)(H)	126.2623	0.951	3	126.2623	0.904	3	125.5628	1.124	11	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]N[6]H)(CCH)(H)	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]N[6]H)(CCH)(H)	125.0180	0.000	1	125.0180	0.000	1	125.5628	1.124	11	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]O[6]H)(CCH)(H)	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]O[6]H)(CCH)(H)	126.2353	0.962	3	126.2353	0.925	3	125.5628	1.124	11	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:I-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHI)(H)	C(CCH)(H)2(I)	C(C[5]C[6a]C[5]N[5])(CCH)(H)	C(CC[5]H)(CHHI)(H)	C(CCH)(H)2(I)	C(C[5]C[6a]C[5]N[5])(CCH)(H)	122.9830	0.000	1	122.9830	0.000	1	122.9830	0.000	1	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:O-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHO)(H)	C(CCH)(H)2(O)	C(C[5]C[5,5]C[5]O)(CCH)(H)	C(CC[5]H)(CHHO)(H)	C(CCH)(H)2(O)	C(C[5]C[5,5]C[5]O)(CCH)(H)	132.9240	0.000	1	132.9240	0.000	1	132.9240	0.000	1	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:1:	C-3:C-4:O-1:	C-3:F-1:F-1:F-1:	P-4:C-3:Cl-1:	C(CClP)(CF3)(O)	C(CCO)(F)3	C(PC[6a]3)(CCO)(Cl)	C(CClP)(CF3)(O)	C(CCO)(F)3	C(PC[6a]3)(CCO)(Cl)	119.9570	0.000	1	119.9570	0.000	1	119.9570	0.000	1	125.1195	3.974	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:2:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:O-2:	C(CC[3]O)(CH3)(H)	C(CCH)(H)3	C(C[3]C[3,6]2C)(CCH)(OSi)	C(CC[3]O)(CH3)(H)	C(CCH)(H)3	C(C[3]C[3,6]2C)(CCH)(OSi)	124.9770	0.221	2	124.9770	0.049	2	124.9770	0.049	2	125.1432	0.544	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:2:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:C-2:	C(CC[5]C)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]2H)(CCH)(CN)	C(CC[5]C)(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]2H)(CCH)(CN)	126.1680	0.000	1	126.1680	0.000	1	126.1680	0.000	1	125.1432	0.544	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:2:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	Si-4:C-3:C-2:	C(CSiC)(CH3)(H)	C(CCH)(H)3	C(SiC[6a]3)(CCH)(CC)	C(CSiC)(CH3)(H)	C(CCH)(H)3	C(SiC[6a]3)(CCH)(CC)	124.4510	0.000	1	124.4510	0.000	1	124.4510	0.000	1	125.1432	0.544	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[6a]-3:C-3:	C(CC[6a]C[5])(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCH)	C(CC[6a]C[5])(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCH)	126.5890	0.000	1	126.5890	0.000	1	126.8900	0.181	2	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5]-4:C[6a]-3:C-3:	C(CC[6a]C[5])(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)	C(CC[6a]C[5])(CH3)(H)	C(CCH)(H)3	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)	127.1910	0.000	1	127.1910	0.000	1	126.8900	0.181	2	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:C-3:	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]2H)(CCH)(CHO)	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]2H)(CCH)(CHO)	129.2090	0.000	1	129.2090	0.000	1	128.3930	1.332	2	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:C-3:	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]2H)(CCH)2	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]2H)(CCH)2	127.5770	0.000	1	127.5770	0.000	1	128.3930	1.332	2	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:C-3:	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5,6a]C[5]N)(CCO)(CHH)	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5,6a]C[5]N)(CCO)(CHH)	118.3330	0.000	1	118.3330	0.000	1	119.5200	1.064	3	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:C-3:	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]2H)(CC[6a]H)(CCO)	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]2H)(CC[6a]H)(CCO)	120.0260	0.000	1	120.0260	0.000	1	119.5200	1.064	3	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:C-3:	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]N[5]H)(CCH)(CCO)	C(CC[5]C)(CH3)(O)	C(CCO)(H)3	C(C[5]C[5]N[5]H)(CCH)(CCO)	120.2010	0.000	1	120.2010	0.000	1	119.5200	1.064	3	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]2C)(CCO)(CHH)	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]2C)(CCO)(CHH)	120.3210	0.000	1	120.3210	0.000	1	119.3046	4.736	5	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]2H)(CC[5a]H)(CCO)	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]2H)(CC[5a]H)(CCO)	121.9850	0.000	1	121.9850	0.000	1	119.3046	4.736	5	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]2O)(CC[6a]H)(CCO)	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]2O)(CC[6a]H)(CCO)	117.2075	1.298	2	117.2075	1.684	2	119.3046	4.736	5	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:3:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:C-3:	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]N[6]H)(CCO)(CHH)	C(CC[6]C)(CH3)(O)	C(CCO)(H)3	C(C[6]C[6]N[6]H)(CCO)(CHH)	119.8020	0.000	1	119.8020	0.000	1	119.3046	4.736	5	122.1374	18.791	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	B[5,5]-4:C-4:C-3:	C(CB[5,5]C)(CH3)(H)	C(CCH)(H)3	C(B[5,5]N[5,5]O[5]2)(CH3)(CCH)	C(CB[5,5]C)(CH3)(H)	C(CCH)(H)3	C(B[5,5]N[5,5]O[5]2)(CH3)(CCH)	127.9215	0.760	4	127.9215	0.577	4	127.9215	0.577	4	125.7711	11.667	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6,6]O[6]H)(CH3)(CCH)	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6,6]O[6]H)(CH3)(CCH)	125.0990	0.000	1	125.0990	0.000	1	126.7227	2.372	3	125.7711	11.667	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]2H)(CN[5]HH)(CCH)	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]2H)(CN[5]HH)(CCH)	128.1630	0.000	1	128.1630	0.000	1	126.7227	2.372	3	125.7711	11.667	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:4:3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]N[6]H)(CH3)(CCH)	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	C(C[6]C[6]N[6]H)(CH3)(CCH)	126.9060	0.000	1	126.9060	0.000	1	126.7227	2.372	3	125.7711	11.667	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	4:4:3:	C-3:C-4:O-1:	C-3:H-1:H-1:H-1:	Si[6]-4:P-4:C-3:	C(CSi[6]P)(CH3)(O)	C(CCO)(H)3	C(Si[6]N[6]2H)(PC[6a]3)(CCO)	C(CSi[6]P)(CH3)(O)	C(CCO)(H)3	C(Si[6]N[6]2H)(PC[6a]3)(CCO)	120.0430	0.144	2	120.0430	0.021	2	120.0430	0.021	2	125.7711	11.667	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:1:1:1:	5:3:1:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C[3x3,4,3x5,14x6]-5:C-3:H-1:	C(CC[3x3,4,3x5,14x6]H)(CH3)(H)	C(CCH)(H)3	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(H)	C(CC[3x3,4,3x5,14x6]H)(CH3)(H)	C(CCH)(H)3	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(H)	124.3030	0.000	1	124.3030	0.000	1	124.3030	0.000	1	124.3030	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-2:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CHHN)(H)	C(CCH)(NN)(H)2	C(C[5a]C[5a]N[5a])(CCH)(H)	C(CC[5a]H)(CHHN)(H)	C(CCH)(NN)(H)2	C(C[5a]C[5a]N[5a])(CCH)(H)	124.3375	0.746	2	124.3375	0.557	2	124.3375	0.557	2	124.9751	2.856	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(H)	C(CCH)(OC)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHO)(H)	C(CCH)(OC)(H)2	C(C[6a]C[6a]2)(CCH)(H)	125.9246	1.024	5	125.9246	1.049	5	125.6508	1.289	6	124.9751	2.856	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.2820	0.000	1	124.2820	0.000	1	125.6508	1.289	6	124.9751	2.856	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	N[5]-3:C-3:H-1:	C(CN[5]H)(CHHO)(H)	C(CCH)(OH)(H)2	C(N[5]C[5,6a]C[5])(CCH)(H)	C(CN[5]H)(CHHO)(H)	C(CCH)(OH)(H)2	C(N[5]C[5,6a]C[5])(CCH)(H)	122.0840	0.000	1	122.0840	0.000	1	122.0840	0.000	1	124.9751	2.856	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:S-2:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CHHS)(H)	C(CCH)(SC)(H)2	C(C[5a]C[5a]S[5a])(CCH)(H)	C(CC[5a]H)(CHHS)(H)	C(CCH)(SC)(H)2	C(C[5a]C[5a]S[5a])(CCH)(H)	124.1880	0.000	1	124.1880	0.000	1	124.1880	0.000	1	124.9751	2.856	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:S-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHS)(H)	C(CCH)(SC)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHS)(H)	C(CCH)(SC)(H)2	C(C[6a]C[6a]2)(CCH)(H)	123.0290	0.000	1	123.0290	0.000	1	123.0290	0.000	1	124.9751	2.856	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:3:1:	C-3:C-4:I-1:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:I-1:	C(CC[6a]I)(CHHO)(I)	C(CCI)(OC)(H)2	C(C[6a]C[6a]O[6a])(CCI)(I)	C(CC[6a]I)(CHHO)(I)	C(CCI)(OC)(H)2	C(C[6a]C[6a]O[6a])(CCI)(I)	127.8200	0.000	1	127.8200	0.000	1	127.8200	0.000	1	124.9751	2.856	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[6a]C[6a]2)(CCC)(CCH)	C(CC[6a]C)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[6a]C[6a]2)(CCC)(CCH)	125.1885	1.003	2	125.1885	1.007	2	125.1885	1.007	2	123.6880	7.258	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6a]-3:C[6]-3:C-3:	C(CC[6a]C[6])(CHHO)(H)	C(CCH)(OC)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CCH)	C(CC[6a]C[6])(CHHO)(H)	C(CCH)(OC)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CCH)	120.6870	0.000	1	120.6870	0.000	1	120.6870	0.000	1	123.6880	7.258	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHO)(H)	C(CCH)(OC)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(CHHO)(H)	C(CCH)(OC)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	127.3817	2.148	3	127.3817	4.612	3	127.3817	4.612	3	127.1029	2.666	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	3:4:3:	C-3:C-4:I-1:	C-3:N-2:H-1:H-1:	C[6a]-3:P-4:C-3:	C(CC[6a]P)(CHHN)(I)	C(CCI)(NN)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCI)	C(CC[6a]P)(CHHN)(I)	C(CCI)(NN)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCI)	126.8937	1.456	4	126.8937	2.121	4	126.8937	2.121	4	127.1029	2.666	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:N-2:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CHHN)(H)	C(CCH)(NN)(H)2	C(C[6]C[6]N[6]H)(CCH)(H)	C(CC[6]H)(CHHN)(H)	C(CCH)(NN)(H)2	C(C[6]C[6]N[6]H)(CCH)(H)	123.6600	0.000	1	123.6600	0.000	1	123.6600	0.000	1	124.8302	2.970	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CHHO)(H)	C(CCH)(OC)(H)2	C(C[3]C[3]2H)(CCH)(H)	C(CC[3]H)(CHHO)(H)	C(CCH)(OC)(H)2	C(C[3]C[3]2H)(CCH)(H)	123.6800	0.000	2	123.6800	0.000	2	123.7500	0.015	3	124.8302	2.970	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[3]C[3]2H)(CCH)(H)	C(CC[3]H)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[3]C[3]2H)(CCH)(H)	123.8900	0.000	1	123.8900	0.000	1	123.7500	0.015	3	124.8302	2.970	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHO)(H)	C(CCH)(OC)(H)2	C(C[5]C[5,5]C[5]H)(CCH)(H)	C(CC[5]H)(CHHO)(H)	C(CCH)(OC)(H)2	C(C[5]C[5,5]C[5]H)(CCH)(H)	127.3720	0.000	1	127.3720	0.000	1	127.3720	0.000	1	124.8302	2.970	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[6]C[6]N[6]H)(CCH)(H)	C(CC[6]H)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[6]C[6]N[6]H)(CCH)(H)	126.6990	0.000	1	126.6990	0.000	1	126.6990	0.000	1	124.8302	2.970	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	4:3:3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[5]-4:C[6a]-3:C-3:	C(CC[6a]C[5])(CHHO)(H)	C(CCH)(OH)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCH)	C(CC[6a]C[5])(CHHO)(H)	C(CCH)(OH)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCH)	128.8900	0.458	2	128.8900	0.210	2	128.8900	0.210	2	124.1670	29.812	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	4:3:3:	C-3:C-4:O-1:	C-3:O-2:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C(CC[5]2)(CHHO)(O)	C(CCO)(OC)(H)2	C(C[5]C[5]2Fe)(C[5]N[5]2)(CCO)	C(CC[5]2)(CHHO)(O)	C(CCO)(OC)(H)2	C(C[5]C[5]2Fe)(C[5]N[5]2)(CCO)	119.4440	0.000	2	119.4440	0.000	2	119.4440	0.000	2	124.1670	29.812	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	4:4:3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C(CC[5]C)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	128.1390	0.000	1	128.1390	0.000	1	128.1390	0.000	1	127.2257	1.021	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	4:4:3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CHHO)(H)	C(CCH)(OC)(H)2	C(C[6]C[6]O[6]H)(CH3)(CCH)	C(CC[6]C)(CHHO)(H)	C(CCH)(OC)(H)2	C(C[6]C[6]O[6]H)(CH3)(CCH)	127.3980	0.000	1	127.3980	0.000	1	126.7690	0.791	2	127.2257	1.021	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:1:1:	4:4:3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[6]C[6]O[6]H)(CH3)(CCH)	C(CC[6]C)(CHHO)(H)	C(CCH)(OH)(H)2	C(C[6]C[6]O[6]H)(CH3)(CCH)	126.1400	0.000	1	126.1400	0.000	1	126.7690	0.791	2	127.2257	1.021	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:2:1:	3:3:1:	C-3:C-4:I-1:	C-3:O-2:O-2:H-1:	C[6a]-3:C-3:I-1:	C(CC[6a]I)(CHOO)(I)	C(CCI)(OC)2(H)	C(C[6a]C[6a]2)(CCI)(I)	C(CC[6a]I)(CHOO)(I)	C(CCI)(OC)2(H)	C(C[6a]C[6a]2)(CCI)(I)	125.1670	3.784	2	125.1670	14.322	2	125.1670	14.322	2	125.1670	14.322	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:2:2:1:	3:3:3:	C-3:C-4:H-1:	C-3:N-2:O-2:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CHNO)(H)	C(CCH)(NC)(OC)(H)	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CHNO)(H)	C(CCH)(NC)(OC)(H)	C(C[6a]C[6a]2)2(CCH)	121.9860	0.000	1	121.9860	0.000	1	121.9860	0.000	1	121.9860	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:Cl-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(Cl)	C(CClC)(NCH)(H)2	C(C[6a]C[6a]2)(CClC)(H)	C(CC[6a]H)(CHHN)(Cl)	C(CClC)(NCH)(H)2	C(C[6a]C[6a]2)(CClC)(H)	125.0913	0.162	3	125.0913	0.026	3	125.0913	0.026	3	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:F-1:F-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCFF)(H)	C(CCH)(COO)(F)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCFF)(H)	C(CCH)(COO)(F)2	C(C[6a]C[6a]2)(CCH)(H)	126.1935	4.293	2	126.1935	18.429	2	124.6658	9.255	4	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:F-1:F-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCFF)(H)	C(CN[6]O)(CCH)(F)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCFF)(H)	C(CN[6]O)(CCH)(F)2	C(C[6a]C[6a]2)(CCH)(H)	123.1380	0.000	2	123.1380	0.000	2	124.6658	9.255	4	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CCC)(CCH)(H)2	C(C[5]C[5]2)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CCC)(CCH)(H)2	C(C[5]C[5]2)(CCH)(H)	127.3100	0.000	1	127.3100	0.000	1	124.0613	8.362	3	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CCH)2(H)2	C(C[5]C[5]N[5])(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CCH)2(H)2	C(C[5]C[5]N[5])(CCH)(H)	122.4370	0.945	2	122.4370	0.892	2	124.0613	8.362	3	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(H)	C(CCH)2(H)2	C(C[5a]C[5a]N[5a])(CCH)(H)	C(CC[5a]H)(CCHH)(H)	C(CCH)2(H)2	C(C[5a]C[5a]N[5a])(CCH)(H)	122.0930	0.372	2	122.0930	0.138	2	122.0930	0.138	2	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CCH)(CCO)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CCH)(CCO)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.3545	0.525	2	124.3545	0.276	2	124.6317	1.385	7	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CCH)2(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CCH)2(H)2	C(C[6a]C[6a]2)(CCH)(H)	127.2040	0.000	1	127.2040	0.000	1	124.6317	1.385	7	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CN[6]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CN[6]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.1273	0.288	4	124.1273	0.083	4	124.6317	1.385	7	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[5]C[5]2)(CCH)(H)	C(CC[5]H)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[5]C[5]2)(CCH)(H)	124.6170	0.693	2	124.6170	0.480	2	124.6170	0.480	2	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C(CC[5a]H)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	120.2620	0.000	1	120.2620	0.000	1	122.2960	8.274	2	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[5a]C[5a,6a]2)(CCH)(H)	C(CC[5a]H)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[5a]C[5a,6a]2)(CCH)(H)	124.3300	0.000	1	124.3300	0.000	1	122.2960	8.274	2	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[6a]C[5a,6a]C[6a])(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[6a]C[5a,6a]C[6a])(CCH)(H)	124.8260	0.000	1	124.8260	0.000	1	125.3870	6.045	8	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.5580	1.007	5	124.5580	1.014	5	125.3870	6.045	8	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCN)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCN)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.3170	0.000	1	124.3170	0.000	1	125.3870	6.045	8	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CCH)(H)	131.1630	0.000	1	131.1630	0.000	1	125.3870	6.045	8	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(NC[3x6]C[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(NC[3x6]C[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	125.4470	0.000	1	125.4470	0.000	1	125.0100	0.975	5	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(NC[5,6]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(NC[5,6]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	126.2400	0.000	1	126.2400	0.000	1	125.0100	0.975	5	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(NC[5]H)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(NC[5]H)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	125.3660	0.000	1	125.3660	0.000	1	125.0100	0.975	5	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(NC[6,6]C[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(NC[6,6]C[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	123.8880	0.000	1	123.8880	0.000	1	125.0100	0.975	5	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(NC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(NC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.1090	0.000	1	124.1090	0.000	1	125.0100	0.975	5	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:1:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N[5]-3:C-3:H-1:	C(CN[5]H)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	C(N[5]C[5]2)(CCH)(H)	C(CN[5]H)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	C(N[5]C[5]2)(CCH)(H)	121.5750	0.000	1	121.5750	0.000	1	121.5750	0.000	1	124.4939	4.092	37	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:2:	C-3:C-4:Cl-1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(CCHH)(Cl)	C(CClC)(CCH)(H)2	C(C[6a]C[6a]2)(CClC)(OC)	C(CC[6a]O)(CCHH)(Cl)	C(CClC)(CCH)(H)2	C(C[6a]C[6a]2)(CClC)(OC)	127.9050	0.778	2	127.9050	0.605	2	127.9050	0.605	2	127.9050	0.605	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:C-3:F-1:F-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCFF)(H)	C(CCH)(CNO)(F)2	C(C[6a]C[6a]2)(CCH)(CNO)	C(CC[6a]C)(CCFF)(H)	C(CCH)(CNO)(F)2	C(C[6a]C[6a]2)(CCH)(CNO)	130.7590	0.000	1	130.7590	0.000	1	130.7590	0.000	1	124.3492	25.773	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CCHH)(H)	C(CCC)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(NCS)	C(CC[6a]N)(CCHH)(H)	C(CCC)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(NCS)	132.1660	0.000	1	132.1660	0.000	1	129.8130	11.073	2	124.3492	25.773	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CCHH)(H)	C(CCH)(COO)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	C(CC[6a]N)(CCHH)(H)	C(CCH)(COO)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	127.4600	0.000	1	127.4600	0.000	1	129.8130	11.073	2	124.3492	25.773	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCHH)(H)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CCHH)(H)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	119.8550	0.402	2	119.8550	0.161	2	119.8550	0.161	2	124.3492	25.773	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(CC[5a]2)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	C(CC[5a]2)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	120.7380	0.000	1	120.7380	0.000	1	120.6770	0.007	2	124.3492	25.773	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C(CC[5a]2)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]N[5a])2(CCH)	C(CC[5a]2)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]N[5a])2(CCH)	120.6160	0.000	1	120.6160	0.000	1	120.6770	0.007	2	124.3492	25.773	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	C(CC[6a]N)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CCH)(NCH)	123.3450	0.000	1	123.3450	0.000	1	123.3450	0.000	1	124.3492	25.773	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C(CC[5a]C)(CHHN)(H)	C(CCH)(NCC)(H)2	C(C[5a]C[5a]N[5a])(CH3)(CCH)	133.0070	0.000	1	133.0070	0.000	1	127.3717	24.073	3	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[5a]C[5a,6a]2)(CH3)(CCH)	C(CC[5a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[5a]C[5a,6a]2)(CH3)(CCH)	124.5540	0.714	2	124.5540	0.510	2	127.3717	24.073	3	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CH3)(CCH)	122.0250	0.000	1	122.0250	0.000	1	125.9577	11.602	3	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	C(CC[6a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	127.9790	0.000	1	127.9790	0.000	1	125.9577	11.602	3	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(CCH)	C(CC[6a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(CCH)	127.8690	0.000	1	127.8690	0.000	1	125.9577	11.602	3	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(CHHN)(H)	C(NC[6a]S)(CCH)(H)2	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	C(CC[5a]C)(CHHN)(H)	C(NC[6a]S)(CCH)(H)2	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	126.1290	0.000	1	126.1290	0.000	1	126.1290	0.000	1	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHN)(H)	C(NC[5a]S)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(CHHN)(H)	C(NC[5a]S)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	125.8320	0.000	1	125.8320	0.000	1	126.9911	1.553	8	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHN)(H)	C(NC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CHHN)(H)	C(NC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	129.2140	0.000	1	129.2140	0.000	1	126.9911	1.553	8	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	127.2320	0.000	1	127.2320	0.000	1	126.9911	1.553	8	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHN)(H)	C(NC[6a]S)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CHHN)(H)	C(NC[6a]S)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	126.3287	0.959	3	126.3287	0.920	3	126.9911	1.553	8	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	3:4:3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHN)(H)	C(NC[6a]S)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(CHHN)(H)	C(NC[6a]S)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	127.3325	1.066	2	127.3325	1.136	2	126.9911	1.553	8	126.8031	6.148	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CC[5]O)(CCH)(H)2	C(C[5]C[5]2Fe)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CC[5]O)(CCH)(H)2	C(C[5]C[5]2Fe)(CCH)(H)	128.0950	0.000	1	128.0950	0.000	1	128.0950	0.000	1	123.3017	65.490	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CN[6]O)(CCH)(H)2	C(C[6]C[6,6a]C[6]H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CN[6]O)(CCH)(H)2	C(C[6]C[6,6a]C[6]H)(CCH)(H)	128.1450	0.000	1	128.1450	0.000	1	128.1450	0.000	1	123.3017	65.490	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-3:H-1:O-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHO)(H)	C(CCH)(CHH)(H)(O)	C(C[6]C[6]O[6]H)(CCH)(H)	C(CC[6]H)(CCHO)(H)	C(CCH)(CHH)(H)(O)	C(C[6]C[6]O[6]H)(CCH)(H)	111.2860	0.000	1	111.2860	0.000	1	111.2860	0.000	1	123.3017	65.490	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	4:3:1:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHN)(H)	C(NC[5a]C)(CCH)(H)2	C(C[5]C[5]2Fe)(CCH)(H)	C(CC[5]H)(CHHN)(H)	C(NC[5a]C)(CCH)(H)2	C(C[5]C[5]2Fe)(CCH)(H)	125.6810	0.000	1	125.6810	0.000	1	125.6810	0.000	1	123.3017	65.490	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHH)(H)	C(CCH)2(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C(CC[5]C)(CCHH)(H)	C(CCH)2(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	127.9180	0.000	1	127.9180	0.000	1	127.9180	0.000	1	125.6903	4.415	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:1:1:	4:4:3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	C(C[6]C[6]2H)(CHHO)(CCH)	C(CC[6]C)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	C(C[6]C[6]2H)(CHHO)(CCH)	124.5765	1.177	2	124.5765	1.386	2	124.5765	1.386	2	125.6903	4.415	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:2:1:	3:3:3:	C-3:C-4:H-1:	C-3:C-3:O-2:H-1:	C[5a]-3:C[6a]-3:C-3:	C(CC[5a]C[6a])(CCHO)(H)	C(CC[6a]O)(CCH)(OH)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C(CC[5a]C[6a])(CCHO)(H)	C(CC[6a]O)(CCH)(OH)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	128.0780	0.000	1	128.0780	0.000	1	128.0780	0.000	1	128.0780	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CCH)(CCN)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCH)(CCN)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.0880	0.000	1	123.0880	0.000	1	123.6847	0.289	3	123.6847	0.289	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CCH)(COO)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCH)(COO)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.8350	0.000	1	123.8350	0.000	1	123.6847	0.289	3	123.6847	0.289	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CCH)2(NCS)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCH)2(NCS)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.1310	0.000	1	124.1310	0.000	1	123.6847	0.289	3	123.6847	0.289	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	3:3:3:	C-3:C-4:H-1:	P-3:P-3:C-3:H-1:	C[6a]-3:N-3:C-3:	C(CC[6a]N)(CHPP)(H)	C(PC[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCH)	C(CC[6a]N)(CHPP)(H)	C(PC[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCH)	126.2660	0.000	1	126.2660	0.000	1	126.2660	0.000	1	126.2660	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	3:4:3:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	N[5a]-3:C-4:C-3:	C(CN[5a]C)(CCCH)(H)	C(CCH)3(H)	C(N[5a]C[5a]2)(CCCH)(CCH)	C(CN[5a]C)(CCCH)(H)	C(CCH)3(H)	C(N[5a]C[5a]2)(CCCH)(CCH)	123.4850	0.000	1	123.4850	0.000	1	123.4850	0.000	1	123.0510	0.377	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	3:4:3:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	N[5a]-3:C[3]-4:C-3:	C(CN[5a]C[3])(CCCH)(H)	C(CCH)3(H)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	C(CN[5a]C[3])(CCCH)(H)	C(CCH)3(H)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	122.6170	0.000	1	122.6170	0.000	1	122.6170	0.000	1	123.0510	0.377	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CCCH)(H)	C(CB[5]C)(CCH)2(H)	C(C[3]C[3]2H)(CCH)(H)	C(CC[3]H)(CCCH)(H)	C(CB[5]C)(CCH)2(H)	C(C[3]C[3]2H)(CCH)(H)	124.0090	0.030	2	124.0090	0.001	2	124.1272	0.104	17	124.1272	0.104	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CCCH)(H)	C(CB[5]C)2(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	C(CC[3]H)(CCCH)(H)	C(CB[5]C)2(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	124.7350	0.000	1	124.7350	0.000	1	124.1272	0.104	17	124.1272	0.104	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CCCH)(H)	C(CCH)3(H)	C(C[3]C[3]2H)(CCH)(H)	C(CC[3]H)(CCCH)(H)	C(CCH)3(H)	C(C[3]C[3]2H)(CCH)(H)	123.7520	0.000	1	123.7520	0.000	1	124.1272	0.104	17	124.1272	0.104	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)(CCH)2(H)	C(C[3]C[3]2H)(CCH)(H)	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)(CCH)2(H)	C(C[3]C[3]2H)(CCH)(H)	124.0344	0.256	9	124.0344	0.065	9	124.1272	0.104	17	124.1272	0.104	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)2(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)2(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)	124.3370	0.344	4	124.3370	0.119	4	124.1272	0.104	17	124.1272	0.104	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CCH)2(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CCH)2(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	122.7485	0.223	2	122.7485	0.050	2	123.7163	1.350	4	123.7163	1.350	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CC[6]C)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CC[6]C)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	124.3280	0.000	1	124.3280	0.000	1	123.7163	1.350	4	123.7163	1.350	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-3:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CC[6a]C)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]C)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	125.0400	0.000	1	125.0400	0.000	1	123.7163	1.350	4	123.7163	1.350	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:3:3:2:	3:3:3:	C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-3:N-2:	C[5]-3:C[6a]-3:C-3:	C(CC[6a]C[5])(CC[6a]2N)(H)	C(C[6a]C[6a]2)2(CCH)(NC)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C(CC[6a]C[5])(CC[6a]2N)(H)	C(C[6a]C[6a]2)2(CCH)(NC)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	126.3770	0.000	1	126.3770	0.000	1	126.3770	0.000	1	126.3770	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.3120	0.000	1	123.3120	0.000	1	123.4040	0.261	4	125.0063	4.195	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.4347	0.622	3	123.4347	0.387	3	123.4040	0.261	4	125.0063	4.195	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:4:3:1:	3:3:1:	C-3:C-4:H-1:	N-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.6460	0.000	1	126.6460	0.000	1	127.1427	0.213	3	125.0063	4.195	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:4:3:1:	3:3:1:	C-3:C-4:H-1:	N-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	127.3910	0.238	2	127.3910	0.056	2	127.1427	0.213	3	125.0063	4.195	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	3:4:4:3:	4:3:1:	C-3:C-4:H-1:	C[5]-3:C-4:C-4:C-3:	C[5,6]-4:C-3:H-1:	C(CC[5,6]H)(CC[5]CC)(H)	C(C[5]C[5,5,6]N[5])(CH3)2(CCH)	C(C[5,6]C[5,6,6]C[5]C[6])(CCH)(H)	C(CC[5,6]H)(CC[5]CC)(H)	C(C[5]C[5,5,6]N[5])(CH3)2(CCH)	C(C[5,6]C[5,6,6]C[5]C[6])(CCH)(H)	133.8160	0.000	1	133.8160	0.000	1	133.8160	0.000	1	133.8160	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:F-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHS)(F)	C(SC[6a]OO)(CCF)(H)2	C(C[6a]C[6a]2)(CCF)(H)	C(CC[6a]H)(CHHS)(F)	C(SC[6a]OO)(CCF)(H)2	C(C[6a]C[6a]2)(CCF)(H)	128.5960	0.000	1	128.5960	0.000	1	128.5960	0.000	1	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:F-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCFH)(H)	C(CHHO)(CCH)(F)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCFH)(H)	C(CHHO)(CCH)(F)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.7188	1.754	5	124.7188	3.077	5	124.7188	3.077	5	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	B[5]-3:C-3:Br-1:	C(CB[5]Br)(CCHH)(H)	C(CN[5]HH)(CCH)(H)2	C(B[5]O[5]2)(CCH)(Br)	C(CB[5]Br)(CCHH)(H)	C(CN[5]HH)(CCH)(H)2	C(B[5]O[5]2)(CCH)(Br)	129.1090	0.000	1	129.1090	0.000	1	129.1090	0.000	1	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[4]-3:C-3:H-1:	C(CC[4]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[4]B[4]C[4])(CCH)(H)	C(CC[4]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[4]B[4]C[4])(CCH)(H)	124.6600	0.000	1	124.6600	0.000	1	124.6600	0.000	1	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[5]C[5]2)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[5]C[5]2)(CCH)(H)	125.4480	0.000	1	125.4480	0.000	1	125.4480	0.000	1	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(C[5a]C[5a]2)(CCH)(H)	C(CC[5a]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(C[5a]C[5a]2)(CCH)(H)	126.0570	0.771	2	126.0570	0.594	2	126.0570	0.594	2	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]2)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]2)(CCH)(H)	128.2670	0.000	1	128.2670	0.000	1	127.8027	0.796	3	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CC[5,5]CH)(CCH)(H)2	C(C[6]C[5,6]C[6])(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CC[5,5]CH)(CCH)(H)2	C(C[6]C[5,6]C[6])(CCH)(H)	126.7740	0.000	1	126.7740	0.000	1	127.8027	0.796	3	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(C[6]C[6]2)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(C[6]C[6]2)(CCH)(H)	128.3670	0.000	1	128.3670	0.000	1	127.8027	0.796	3	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.6025	0.791	4	124.6025	0.625	4	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CCCN)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CCCN)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.2290	3.784	2	124.2290	14.322	2	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCH)(H)	127.7270	2.261	3	127.7270	5.112	3	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	125.6754	3.155	14	125.6754	9.951	14	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CCHO)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CCHO)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	123.8190	1.629	3	123.8190	2.652	3	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CC[6a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	121.6010	0.000	1	121.6010	0.000	1	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.5050	0.000	1	124.5050	0.000	1	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CC[6a]N[5]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CC[6a]N[5]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.5710	0.000	1	124.5710	0.000	1	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	126.1720	0.305	2	126.1720	0.093	2	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	128.2435	4.054	2	128.2435	16.434	2	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CHHS)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CHHS)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	123.9270	0.400	2	123.9270	0.160	2	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(H)	C(CN[6]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHH)(H)	C(CN[6]CH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	125.3310	0.000	1	125.3310	0.000	1	125.3793	7.014	36	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:C-3:H-1:	C(CN[5]H)(CCHH)(H)	C(CC[6a]CO)(CCH)(H)2	C(N[5]C[5]2)(CCH)(H)	C(CN[5]H)(CCHH)(H)	C(CC[6a]CO)(CCH)(H)2	C(N[5]C[5]2)(CCH)(H)	122.0614	0.831	5	122.0614	0.691	5	119.9988	26.078	6	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:C-3:H-1:	C(CN[5]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(N[5]C[3x5]C[5])(CCH)(H)	C(CN[5]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(N[5]C[3x5]C[5])(CCH)(H)	109.6860	0.000	1	109.6860	0.000	1	119.9988	26.078	6	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[6]-3:C-3:H-1:	C(CN[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(N[6]C[6]N[6])(CCH)(H)	C(CN[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(N[6]C[6]N[6])(CCH)(H)	126.1670	0.000	1	126.1670	0.000	1	126.1670	0.000	1	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	N-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(NAgCC)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(NAgCC)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	123.6635	1.184	12	123.6635	1.402	12	124.1771	4.885	14	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	N-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(H)	C(NC[3x6]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHHN)(H)	C(NC[3x6]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	127.2585	5.092	2	127.2585	25.927	2	124.1771	4.885	14	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:H-1:	S-4:C-3:H-1:H-1:	N[5a]-3:C-3:H-1:	C(CN[5a]H)(CHHS)(H)	C(SC[6a]OO)(CCH)(H)2	C(N[5a]C[5a]N[5a])(CCH)(H)	C(CN[5a]H)(CHHS)(H)	C(SC[6a]OO)(CCH)(H)2	C(N[5a]C[5a]N[5a])(CCH)(H)	122.9660	0.000	1	122.9660	0.000	1	122.9660	0.000	1	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(C[6]C[6]N[6])(CCO)(H)	117.6660	0.000	1	117.6660	0.000	1	117.6660	0.000	1	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCHH)(O)	C(CC3)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(O)	C(CC[6a]O)(CCHH)(O)	C(CC3)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(O)	116.0710	0.000	1	116.0710	0.000	1	116.0710	0.000	1	124.6206	11.004	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CC)	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CC)	125.6610	0.000	1	125.6610	0.000	1	126.0570	0.105	4	123.0384	20.931	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CC)	C(CC[6a]C)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CC)	125.9540	0.000	1	125.9540	0.000	1	126.0570	0.105	4	123.0384	20.931	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(CCHH)(H)	C(CHHO)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CC)	C(CC[6a]C)(CCHH)(H)	C(CHHO)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CC)	126.4140	0.000	1	126.4140	0.000	1	126.0570	0.105	4	123.0384	20.931	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(CCHH)(H)	C(CN[5a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CC)	C(CC[6a]C)(CCHH)(H)	C(CN[5a]HH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CC)	126.1990	0.000	1	126.1990	0.000	1	126.0570	0.105	4	123.0384	20.931	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(CCHH)(H)	C(CF3)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(NN)	C(CC[6a]N)(CCHH)(H)	C(CF3)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(NN)	125.1550	0.000	1	125.1550	0.000	1	125.1550	0.000	1	123.0384	20.931	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:I-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(CCHH)(I)	C(CCHH)(CCI)(H)2	C(C[6a]C[6a]2)(CCI)(OC)	C(CC[6a]O)(CCHH)(I)	C(CCHH)(CCI)(H)2	C(C[6a]C[6a]2)(CCI)(OC)	126.1860	0.000	1	126.1860	0.000	1	126.1860	0.000	1	123.0384	20.931	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:C-2:	C(CC[5a]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(C[5a]C[5a]S[5a])(CCO)(CN)	C(CC[5a]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(C[5a]C[5a]S[5a])(CCO)(CN)	119.3470	0.000	1	119.3470	0.000	1	119.3470	0.000	1	123.0384	20.931	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]N[6a])(CCO)(NN)	C(CC[6a]N)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]N[6a])(CCO)(NN)	118.4010	0.000	1	118.4010	0.000	1	116.2150	9.557	2	123.0384	20.931	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:2:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(CCHH)(O)	C(CC[5a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(NN)	C(CC[6a]N)(CCHH)(O)	C(CC[5a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(NN)	114.0290	0.000	1	114.0290	0.000	1	116.2150	9.557	2	123.0384	20.931	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCFF)(H)	C(CCFF)(CCH)(F)2	C(C[6a]C[6a]2)(CC[5a]O)(CCH)	C(CC[6a]C)(CCFF)(H)	C(CCFF)(CCH)(F)2	C(C[6a]C[6a]2)(CC[5a]O)(CCH)	126.9270	0.000	1	126.9270	0.000	1	126.9270	0.000	1	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCFF)(H)	C(CBrFF)(CCH)(F)2	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CCFF)(H)	C(CBrFF)(CCH)(F)2	C(C[6a]C[6a]2)2(CCH)	128.3310	0.000	1	128.3310	0.000	1	127.9465	0.296	2	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCFF)(H)	C(CCFF)(CCH)(F)2	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CCFF)(H)	C(CCFF)(CCH)(F)2	C(C[6a]C[6a]2)2(CCH)	127.5620	0.000	1	127.5620	0.000	1	127.9465	0.296	2	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	B[5]-3:B[5]-3:C-3:	C(CB[5]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(B[5]O[5]2)2(CCH)	C(CB[5]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(B[5]O[5]2)2(CCH)	125.4490	0.000	1	125.4490	0.000	1	125.4490	0.000	1	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	B[6a]-3:B[5]-3:C-3:	C(CB[6a]B[5])(CCHH)(H)	C(CCHH)(CCH)(H)2	C(B[6a]N[6a]2)(B[5]O[5]2)(CCH)	C(CB[6a]B[5])(CCHH)(H)	C(CCHH)(CCH)(H)2	C(B[6a]N[6a]2)(B[5]O[5]2)(CCH)	125.7050	0.000	1	125.7050	0.000	1	125.7050	0.000	1	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-3:	C(CC[5a]C[6a])(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C(CC[5a]C[6a])(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	123.0710	0.000	1	123.0710	0.000	1	123.0710	0.000	1	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:B-3:C-3:	C(CC[6a]B)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	C(CC[6a]B)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	127.9780	0.000	1	127.9780	0.000	1	128.6295	0.849	2	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:B-3:C-3:	C(CC[6a]B)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	C(CC[6a]B)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	129.2810	0.000	1	129.2810	0.000	1	128.6295	0.849	2	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CNO)	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CNO)	125.4037	2.647	3	125.4037	7.008	3	125.4888	7.253	5	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)2	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)2	128.3500	0.000	1	128.3500	0.000	1	125.4888	7.253	5	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCH)	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCH)	122.8830	0.000	1	122.8830	0.000	1	125.4888	7.253	5	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	126.9248	2.254	8	126.9248	5.083	8	126.8954	2.560	16	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	126.9460	0.639	7	126.9460	0.409	7	126.8954	2.560	16	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCHH)(H)	C(CN[6]HH)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CCHH)(H)	C(CN[6]HH)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	126.3070	0.000	1	126.3070	0.000	1	126.8954	2.560	16	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:N-3:C-3:	C(CC[6a]N)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(NMgH)(CCH)	C(CC[6a]N)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(NMgH)(CCH)	125.1830	0.000	1	125.1830	0.000	1	125.1830	0.000	1	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:C-3:C-3:	C(CN[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(N[5]C[5]2)(CCH)(COO)	C(CN[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(N[5]C[5]2)(CCH)(COO)	126.4730	0.000	1	126.4730	0.000	1	127.2970	1.358	2	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:C-3:C-3:	C(CN[5]C)(CCHH)(H)	C(CH3)(CCH)(H)2	C(N[5]C[5]2)(CCH)(COO)	C(CN[5]C)(CCHH)(H)	C(CH3)(CCH)(H)2	C(N[5]C[5]2)(CCH)(COO)	128.1210	0.000	1	128.1210	0.000	1	127.2970	1.358	2	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5]-3:N-3:C-3:	C(CN[5]N)(CCHH)(H)	C(CC[6a]HH)(CCH)(H)2	C(N[5]C[5]O[5])(NC[6a]S)(CCH)	C(CN[5]N)(CCHH)(H)	C(CC[6a]HH)(CCH)(H)2	C(N[5]C[5]O[5])(NC[6a]S)(CCH)	127.2030	0.000	1	127.2030	0.000	1	127.2030	0.000	1	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:H-1:	In-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CInHH)(H)	C(InBr2N)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CInHH)(H)	C(InBr2N)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	126.1190	0.000	1	126.1190	0.000	1	126.1190	0.000	1	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-3:C-3:	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(C[5]C[5,6a]C[5])(CCO)(CHO)	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(C[5]C[5,6a]C[5])(CCO)(CHO)	114.5710	0.000	1	114.5710	0.000	1	116.7240	8.363	3	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-3:C-3:	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(C[5]C[5]O[5])(CCO)(COO)	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(C[5]C[5]O[5])(CCO)(COO)	115.5900	0.000	1	115.5900	0.000	1	116.7240	8.363	3	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-3:C-3:	C(CC[5]C)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]S[5]2)(CC[5]O)(CCO)	C(CC[5]C)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]S[5]2)(CC[5]O)(CCO)	120.0110	0.000	1	120.0110	0.000	1	116.7240	8.363	3	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:3:3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	N[4]-3:C-3:C-3:	C(CN[4]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(N[4]C[4]2)(CCO)(COO)	C(CN[4]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(N[4]C[4]2)(CCO)(COO)	121.9010	0.000	1	121.9010	0.000	1	121.9010	0.000	1	125.7170	11.065	38	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:Br-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(Br)	C(CCHH)(CBrC)(H)2	C(C[6a]C[6a]2)(CCHH)(CBrC)	C(CC[6a]C)(CCHH)(Br)	C(CCHH)(CBrC)(H)2	C(C[6a]C[6a]2)(CCHH)(CBrC)	128.7460	0.000	1	128.7460	0.000	1	128.7460	0.000	1	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]2)(CBrHH)(CCH)	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]2)(CBrHH)(CCH)	128.2780	0.000	1	128.2780	0.000	1	129.2135	1.750	2	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]2)(CCHH)(CCH)	130.1490	0.000	1	130.1490	0.000	1	129.2135	1.750	2	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C(CC[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]2)(CH3)(CCH)	127.8840	0.000	1	127.8840	0.000	1	127.8840	0.000	1	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:B-4:C-3:	C(CC[6a]B)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(BC[6a]2C)(CCH)	C(CC[6a]B)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(BC[6a]2C)(CCH)	126.3400	2.950	2	126.3400	8.703	2	126.3400	8.703	2	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	C(CC[6a]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	128.3950	0.445	2	128.3950	0.198	2	126.9906	5.791	11	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	127.8810	0.412	2	127.8810	0.169	2	126.9906	5.791	11	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)	C(CCCN)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(CCHH)(H)	C(CCCN)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	122.2335	0.052	2	122.2335	0.003	2	126.9906	5.791	11	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	128.0797	0.748	4	128.0797	0.559	4	126.9906	5.791	11	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(H)	C(CHHO)(CCH)(H)2	C(C[6a]C[5,6a]C[6a])(CH3)(CCH)	C(CC[6a]C)(CCHH)(H)	C(CHHO)(CCH)(H)2	C(C[6a]C[5,6a]C[6a])(CH3)(CCH)	127.5590	0.000	1	127.5590	0.000	1	126.9906	5.791	11	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	S[6]-3:C-4:C-3:	C(CS[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(S[6]C[6,6a]2)(CCHH)(CCH)	C(CS[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(S[6]C[6,6a]2)(CCHH)(CCH)	126.2150	0.000	1	126.2150	0.000	1	126.2150	0.000	1	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:H-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHS)(H)	C(SC[6a]OO)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(CHHS)(H)	C(SC[6a]OO)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	125.8980	0.000	1	125.8980	0.000	1	125.8980	0.000	1	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(C[5]C[5]2)(CH3)(CCO)	C(CC[5]C)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(C[5]C[5]2)(CH3)(CCO)	120.9920	0.000	1	120.9920	0.000	1	120.9920	0.000	1	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C(CC[5a]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	119.5530	0.000	1	119.5530	0.000	1	119.5530	0.000	1	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	3:4:3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C(CC[6]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(C[6]C[6]O[6])(CH3)(CCO)	C(CC[6]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(C[6]C[6]O[6])(CH3)(CCO)	116.6495	0.057	2	116.6495	0.003	2	116.6495	0.003	2	125.6779	15.923	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[3]C[3]N[3]H)(CCH)(H)	C(CC[3]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[3]C[3]N[3]H)(CCH)(H)	128.1050	0.000	1	128.1050	0.000	1	128.1050	0.000	1	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5,5,6]-4:C-3:H-1:	C(CC[5,5,6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(CCH)(H)	C(CC[5,5,6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(CCH)(H)	131.5690	0.000	1	131.5690	0.000	1	131.5690	0.000	1	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5,5]-4:C-3:H-1:	C(CC[5,5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5,5]C[5,5]N[5]O[5])(CCH)(H)	C(CC[5,5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5,5]C[5,5]N[5]O[5])(CCH)(H)	124.5590	0.000	1	124.5590	0.000	1	124.5590	0.000	1	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[5]C[5]2H)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[5]C[5]2H)(CCH)(H)	121.2335	0.330	4	121.2335	0.109	4	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CCCO)(CCH)(H)2	C(C[5]C[5]O[5]C)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CCCO)(CCH)(H)2	C(C[5]C[5]O[5]C)(CCH)(H)	123.8770	0.000	1	123.8770	0.000	1	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5,6]O[5]H)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5,6]O[5]H)(CCH)(H)	126.6060	0.000	1	126.6060	0.000	1	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]2Fe)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]2Fe)(CCH)(H)	126.9300	0.000	1	126.9300	0.000	1	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]2H)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]2H)(CCH)(H)	127.7963	2.672	4	127.7963	7.141	4	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCH)(H)	126.5145	1.125	2	126.5145	1.266	2	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCH)(H)	122.5240	0.000	1	122.5240	0.000	1	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCH)(H)	128.0770	0.000	1	128.0770	0.000	1	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(C[5]C[5]2H)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(C[5]C[5]2H)(CCH)(H)	121.7998	0.591	6	121.7998	0.350	6	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(C[5]C[5]2Zr)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CH3)(CCH)(H)2	C(C[5]C[5]2Zr)(CCH)(H)	126.3620	0.000	1	126.3620	0.000	1	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCH)(H)	C(CC[5]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCH)(H)	127.1990	0.000	1	127.1990	0.000	1	124.4140	9.126	23	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(C[6]C[3,6]C[5,6]H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(C[6]C[3,6]C[5,6]H)(CCH)(H)	126.6180	0.269	3	126.6180	0.072	3	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(C[6]C[5,6]C[6]H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(C[6]C[5,6]C[6]H)(CCH)(H)	125.3512	0.824	6	125.3512	0.679	6	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6,6a]C[5,6]H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6,6a]C[5,6]H)(CCH)(H)	125.2515	1.468	8	125.2515	2.155	8	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6,6a]C[6]H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6,6a]C[6]H)(CCH)(H)	126.8575	2.016	2	126.8575	4.064	2	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]2Cr)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]2Cr)(CCH)(H)	127.7380	0.000	1	127.7380	0.000	1	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]2H)(CCH)(H)	129.0380	0.165	2	129.0380	0.027	2	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]O[6]H)(CCH)(H)	126.4087	1.047	4	126.4087	1.097	4	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[6]C[3,6]C[5,6]H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[6]C[3,6]C[5,6]H)(CCH)(H)	122.5730	0.000	1	122.5730	0.000	1	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6,6]C[6]H)(CCH)(H)	127.3470	0.000	1	127.3470	0.000	1	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[6]C[6]2H)(CCH)(H)	127.9910	0.218	3	127.9910	0.048	3	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C(CC[6]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	C(C[6]C[6]2H)(CCH)(H)	127.0090	0.000	1	127.0090	0.000	1	126.2512	2.656	32	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:1:	C-3:C-4:H-1:	P-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHP)(H)	C(PC[6a]3)(CCH)(H)2	C(C[5]C[5]2Fe)(CCH)(H)	C(CC[5]H)(CHHP)(H)	C(PC[6a]3)(CCH)(H)2	C(C[5]C[5]2Fe)(CCH)(H)	123.2960	0.000	1	123.2960	0.000	1	123.2960	0.000	1	125.5778	6.505	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:2:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-3:N-2:	C(CC[5,6]N)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(NN)	C(CC[5,6]N)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(NN)	116.8760	0.000	1	116.8760	0.000	1	116.8760	0.000	1	116.8760	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:C-3:	C(CC[5]C)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCH)(CCO)	C(CC[5]C)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCH)(CCO)	130.9305	4.522	2	130.9305	20.448	2	130.6877	10.401	3	128.1125	33.460	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:C-3:	C(CC[5]C)(CCHH)(H)	C(CH3)(CCH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]C)(CCH)	C(CC[5]C)(CCHH)(H)	C(CH3)(CCH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]C)(CCH)	130.2020	0.000	1	130.2020	0.000	1	130.6877	10.401	3	128.1125	33.460	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:3:3:	C-3:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:C-3:	C(CC[5]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(C[5]C[5]N[5]H)(CCH)(CCO)	C(CC[5]C)(CCHH)(O)	C(CH3)(CCO)(H)2	C(C[5]C[5]N[5]H)(CCH)(CCO)	120.3870	0.000	1	120.3870	0.000	1	120.3870	0.000	1	128.1125	33.460	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[3]-4:Si-4:C-3:	C(CC[3]Si)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	C(CC[3]Si)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	125.9800	1.059	2	125.9800	1.122	2	125.9800	1.122	2	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[5]C[5]2O)(CH3)(CCH)	C(CC[5]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[5]C[5]2O)(CH3)(CCH)	126.8760	0.000	1	126.8760	0.000	1	126.8900	0.866	7	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHH)(H)	C(CCCO)(CCH)(H)2	C(C[5]C[5]2H)(CH3)(CCH)	C(CC[5]C)(CCHH)(H)	C(CCCO)(CCH)(H)2	C(C[5]C[5]2H)(CH3)(CCH)	126.2370	0.000	1	126.2370	0.000	1	126.8900	0.866	7	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CCH)	127.7005	0.074	2	127.7005	0.006	2	126.8900	0.866	7	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]2H)(CH3)(CCH)	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[5]C[5]2H)(CH3)(CCH)	127.0690	1.291	2	127.0690	1.667	2	126.8900	0.866	7	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CH3)(CCH)	C(CC[5]C)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CH3)(CCH)	125.5780	0.000	1	125.5780	0.000	1	126.8900	0.866	7	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(CCH)	C(CC[6]C)(CCHH)(H)	C(CC3)(CCH)(H)2	C(C[6]C[6]O[6]H)(CHHO)(CCH)	126.1020	0.000	1	126.1020	0.000	1	125.1806	5.663	9	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(C[6]C[6]2H)(CH3)(CCH)	C(CC[6]C)(CCHH)(H)	C(CCCH)(CCH)(H)2	C(C[6]C[6]2H)(CH3)(CCH)	128.3540	0.000	1	128.3540	0.000	1	125.1806	5.663	9	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]2H)(CC[5]HO)(CCH)	C(CC[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	C(C[6]C[6]2H)(CC[5]HO)(CCH)	128.2910	0.000	1	128.2910	0.000	1	125.1806	5.663	9	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CCHH)(H)	C(CCHO)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(CCH)	C(CC[6]C)(CCHH)(H)	C(CCHO)(CCH)(H)2	C(C[6]C[6]2H)(CCHH)(CCH)	123.2824	0.607	5	123.2824	0.369	5	125.1806	5.663	9	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:1:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CCHH)(H)	C(CH3)(CCH)(H)2	C(C[6]C[6]N[6]H)(CH3)(CCH)	C(CC[6]C)(CCHH)(H)	C(CH3)(CCH)(H)2	C(C[6]C[6]N[6]H)(CH3)(CCH)	127.4660	0.000	1	127.4660	0.000	1	125.1806	5.663	9	125.9342	3.714	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:2:3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:C-3:	C(CC[6a]O)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(OC[5a])(CCH)	C(CC[6a]O)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(OC[5a])(CCH)	133.1640	0.000	1	133.1640	0.000	1	133.1640	0.000	1	133.1640	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CB[5]HH)(CCH)(CN)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CB[5]HH)(CCH)(CN)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.0430	1.178	2	125.0430	1.388	2	125.0430	1.388	2	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CF3)(CCH)(NN)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CF3)(CCH)(NN)(H)	C(C[6a]C[6a]2)(CCH)(H)	122.9710	0.000	1	122.9710	0.000	1	122.9710	0.000	1	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHO)(H)	C(CFFP)(CCH)(OH)(H)	C(C[5a]C[5a]2)(CCH)(H)	C(CC[5a]H)(CCHO)(H)	C(CFFP)(CCH)(OH)(H)	C(C[5a]C[5a]2)(CCH)(H)	122.1380	0.000	1	122.1380	0.000	1	122.1380	0.000	1	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	C(C[6]C[6]2)(CCH)(H)	C(CC[6]H)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	C(C[6]C[6]2)(CCH)(H)	123.0300	0.000	1	123.0300	0.000	1	123.0300	0.000	1	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(CC3)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(CC3)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.8890	0.462	2	124.8890	0.214	2	124.2990	0.880	11	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(CCCH)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(CCCH)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.6840	0.000	1	123.6840	0.000	1	124.2990	0.880	11	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(CCCH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(CCCH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.5980	0.000	1	125.5980	0.000	1	124.2990	0.880	11	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(CCHH)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(CCHH)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.1680	0.000	1	123.1680	0.000	1	124.2990	0.880	11	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(CCHN)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(CCHN)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.3740	0.000	1	123.3740	0.000	1	124.2990	0.880	11	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(CCHO)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(CCHO)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.3200	0.000	1	124.3200	0.000	1	124.2990	0.880	11	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(CClHH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(CClHH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.6950	0.000	1	125.6950	0.000	1	124.2990	0.880	11	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(CH3)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(CH3)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.7160	0.000	1	124.7160	0.000	1	124.2990	0.880	11	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(H)	C(CN[5]CH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHO)(H)	C(CN[5]CH)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.4780	0.471	2	123.4780	0.222	2	124.2990	0.880	11	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	P-4:C-3:O-2:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CHOP)(H)	C(PO3)(CCH)(OH)(H)	C(C[6]C[6]2)(CCH)(H)	C(CC[6]H)(CHOP)(H)	C(PO3)(CCH)(OH)(H)	C(C[6]C[6]2)(CCH)(H)	122.9780	0.000	1	122.9780	0.000	1	122.9780	0.000	1	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	P-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHOP)(H)	C(PO3)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHOP)(H)	C(PO3)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.4310	0.000	1	124.4310	0.000	1	124.4310	0.000	1	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:H-1:	Si-4:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CSiHO)(H)	C(SiC3)(CCH)(OC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)	C(CC[6a]H)(CSiHO)(H)	C(SiC3)(CCH)(OC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)	125.3610	0.000	1	125.3610	0.000	1	125.3610	0.000	1	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	3:3:1:	C-3:C-4:I-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:I-1:	C(CC[6a]I)(CCHO)(I)	C(CCCH)(CCI)(OH)(H)	C(C[6a]C[6a]2)(CCI)(I)	C(CC[6a]I)(CCHO)(I)	C(CCCH)(CCI)(OH)(H)	C(C[6a]C[6a]2)(CCI)(I)	127.9690	0.000	1	127.9690	0.000	1	127.9690	0.000	1	124.3127	1.879	20	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CCHO)(H)	C(CCHO)(CCH)(OH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	C(CC[3]H)(CCHO)(H)	C(CCHO)(CCH)(OH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	126.0070	0.000	1	126.0070	0.000	1	126.0070	0.000	1	124.1480	20.939	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHO)(H)	C(CCHH)(CCH)(OC)(H)	C(C[5]C[5]2H)(CCH)(H)	C(CC[5]H)(CCHO)(H)	C(CCHH)(CCH)(OC)(H)	C(C[5]C[5]2H)(CCH)(H)	118.8770	0.000	1	118.8770	0.000	1	120.2983	20.708	3	124.1480	20.939	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	C(C[5]C[5]2O)(CCH)(H)	C(CC[5]H)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	C(C[5]C[5]2O)(CCH)(H)	125.3900	0.000	1	125.3900	0.000	1	120.2983	20.708	3	124.1480	20.939	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHO)(H)	C(CH3)(CCH)(OC)(H)	C(C[5]C[5]2H)(CCH)(H)	C(CC[5]H)(CCHO)(H)	C(CH3)(CCH)(OC)(H)	C(C[5]C[5]2H)(CCH)(H)	116.6280	0.000	1	116.6280	0.000	1	120.2983	20.708	3	124.1480	20.939	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHO)(H)	C(CC3)(CCH)(OC)(H)	C(C[6]C[6]2C)(CCH)(H)	C(CC[6]H)(CCHO)(H)	C(CC3)(CCH)(OC)(H)	C(C[6]C[6]2C)(CCH)(H)	131.3630	0.000	1	131.3630	0.000	1	126.5705	11.256	4	124.1480	20.939	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHO)(H)	C(CH3)(CCH)(OH)(H)	C(C[6]C[6]2H)(CCH)(H)	C(CC[6]H)(CCHO)(H)	C(CH3)(CCH)(OH)(H)	C(C[6]C[6]2H)(CCH)(H)	126.4070	0.000	1	126.4070	0.000	1	126.5705	11.256	4	124.1480	20.939	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHO)(H)	C(CH3)(CCH)(OH)(H)	C(C[6]C[6]2O)(CCH)(H)	C(CC[6]H)(CCHO)(H)	C(CH3)(CCH)(OH)(H)	C(C[6]C[6]2O)(CCH)(H)	124.2560	0.243	2	124.2560	0.059	2	126.5705	11.256	4	124.1480	20.939	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[3]-4:C-4:C-3:	C(CC[3]C)(CCHO)(H)	C(CCHO)(CCH)(OC)(H)	C(C[3]C[3,5]2H)(CH3)(CCH)	C(CC[3]C)(CCHO)(H)	C(CCHO)(CCH)(OC)(H)	C(C[3]C[3,5]2H)(CH3)(CCH)	126.3740	0.000	1	126.3740	0.000	1	126.3740	0.000	1	127.1310	1.146	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:2:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CCHO)(H)	C(CCHO)(CCH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C(CC[5]C)(CCHO)(H)	C(CCHO)(CCH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	127.8880	0.000	1	127.8880	0.000	1	127.8880	0.000	1	127.1310	1.146	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.2190	0.000	1	124.2190	0.000	1	124.3123	1.442	4	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.9090	0.000	1	125.9090	0.000	1	124.3123	1.442	4	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HO)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.5605	0.798	2	123.5605	0.637	2	124.3123	1.442	4	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CBr3)(CCH)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CBr3)(CCH)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.7210	0.000	1	123.7210	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CBrHH)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CBrHH)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.8580	0.000	1	126.8580	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CC3)(CCH)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CC3)(CCH)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.5530	0.000	1	123.5530	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NCC)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NCC)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.2970	0.000	1	125.2970	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.7230	0.000	1	124.7230	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.2210	0.000	1	125.2210	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CCHN)(CCH)(NCC)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHN)(CCH)(NCC)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.6060	0.000	1	123.6060	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CCHO)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHO)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	119.2570	0.000	1	119.2570	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.7230	0.564	2	125.7230	0.318	2	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CClCH)(CCH)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CClCH)(CCH)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.0350	0.000	1	124.0350	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CF3)(CCH)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CF3)(CCH)(NHS)(H)	C(C[6a]C[6a]2)(CCH)(H)	122.9050	0.000	1	122.9050	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CH3)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CH3)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.7350	0.000	1	126.7350	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CH3)(CCH)(NHN)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CH3)(CCH)(NHN)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.4240	0.000	1	124.4240	0.000	1	124.4129	3.656	14	124.3906	3.052	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]N)(CCH)	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]N)(CCH)	124.3060	0.000	1	124.3060	0.000	1	128.2390	30.937	2	126.1943	28.010	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCCH)(H)	C(CH3)(CCC)(CCH)(H)	C(C[6a]C[6a]2)(CCH)2	C(CC[6a]C)(CCCH)(H)	C(CH3)(CCC)(CCH)(H)	C(C[6a]C[6a]2)(CCH)2	132.1720	0.000	1	132.1720	0.000	1	128.2390	30.937	2	126.1943	28.010	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCCH)(H)	C(CHHS)(CCH)(CNO)(H)	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CCCH)(H)	C(CHHS)(CCH)(CNO)(H)	C(C[6a]C[6a]2)2(CCH)	122.1050	0.000	1	122.1050	0.000	1	122.1050	0.000	1	126.1943	28.010	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	3:4:3:	C-3:C-4:H-1:	S-4:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHS)(H)	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(CCHS)(H)	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	126.6420	0.509	3	126.6420	0.259	3	126.6420	0.259	3	126.6420	0.259	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[3,5]-4:C-3:H-1:	C(CC[3,5]H)(CCCH)(H)	C(CC[5a]HH)(CCC)(CCH)(H)	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	C(CC[3,5]H)(CCCH)(H)	C(CC[5a]HH)(CCC)(CCH)(H)	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	127.1630	0.000	1	127.1630	0.000	1	127.1630	0.000	1	127.4510	14.731	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5,6]-4:C-3:H-1:	C(CC[5,6]H)(CCCH)(H)	C(CCHH)(CCH)(COO)(H)	C(C[5,6]C[5,6]2O)(CCH)(H)	C(CC[5,6]H)(CCCH)(H)	C(CCHH)(CCH)(COO)(H)	C(C[5,6]C[5,6]2O)(CCH)(H)	123.7650	0.000	1	123.7650	0.000	1	123.7650	0.000	1	127.4510	14.731	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHN)(H)	C(CH3)(CCH)(NCS)(H)	C(C[5]C[5]2H)(CCH)(H)	C(CC[5]H)(CCHN)(H)	C(CH3)(CCH)(NCS)(H)	C(C[5]C[5]2H)(CCH)(H)	131.4250	0.000	1	131.4250	0.000	1	131.4250	0.000	1	127.4510	14.731	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:1:	4:4:3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[3]-4:C-4:C-3:	C(CC[3]C)(CCHN)(H)	C(CCCH)(CCH)(NCC)(H)	C(C[3]O[3]2O)(CH3)(CCH)	C(CC[3]C)(CCHN)(H)	C(CCCH)(CCH)(NCC)(H)	C(C[3]O[3]2O)(CH3)(CCH)	127.2740	0.000	1	127.2740	0.000	1	127.2740	0.000	1	127.2740	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	123.6600	0.744	2	123.6600	0.553	2	124.2929	1.531	14	124.2929	1.531	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	123.2300	0.000	1	123.2300	0.000	1	124.2929	1.531	14	124.2929	1.531	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CCHN)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CCHN)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	124.0530	0.000	1	124.0530	0.000	1	124.2929	1.531	14	124.2929	1.531	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CCHO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CCHO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	122.4910	0.000	1	122.4910	0.000	1	124.2929	1.531	14	124.2929	1.531	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CC[5a]HH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CC[5a]HH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	123.4140	0.000	1	123.4140	0.000	1	124.2929	1.531	14	124.2929	1.531	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	125.2230	0.000	1	125.2230	0.000	1	124.2929	1.531	14	124.2929	1.531	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CC[6a]CO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]CO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	125.8890	0.000	1	125.8890	0.000	1	124.2929	1.531	14	124.2929	1.531	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CC[6a]HO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]HO)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	123.9820	0.000	1	123.9820	0.000	1	124.2929	1.531	14	124.2929	1.531	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CH3)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CH3)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	124.0577	0.839	3	124.0577	0.704	3	124.2929	1.531	14	124.2929	1.531	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CN[5a]HH)(CCH)2(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CN[5a]HH)(CCH)2(OH)	C(C[6a]C[6a]2)(CCH)(H)	126.1625	1.125	2	126.1625	1.266	2	124.2929	1.531	14	124.2929	1.531	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:2:	3:4:3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCCO)(H)	C(CF3)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCCO)(H)	C(CF3)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCHH)(CCH)	128.6270	2.052	2	128.6270	4.211	2	128.6270	4.211	2	128.6270	4.211	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:3:3:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CC3)(H)	C(CC[6a]HH)(CCH)3	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CC3)(H)	C(CC[6a]HH)(CCH)3	C(C[6a]C[6a]2)2(CCH)	132.1293	2.174	3	132.1293	4.725	3	132.1293	4.725	3	132.1293	4.725	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.0300	2.042	2	123.0300	4.170	2	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.9540	0.000	1	124.9540	0.000	1	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CCCN)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCCN)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.5567	0.522	3	125.5567	0.273	3	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	128.3740	1.816	4	128.3740	3.299	4	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.8420	0.000	1	124.8420	0.000	1	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	120.9650	0.000	1	120.9650	0.000	1	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.1350	0.000	1	123.1350	0.000	1	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.3500	0.000	1	123.3500	0.000	1	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.1720	0.000	1	125.1720	0.000	1	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]CH)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]CH)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.7010	0.000	1	125.7010	0.000	1	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.6940	0.670	2	124.6940	0.449	2	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCHO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.6830	0.000	1	125.6830	0.000	1	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CH3)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CH3)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.3020	0.351	2	126.3020	0.123	2	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(H)	C(CN[5]HH)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCH)(H)	C(CN[5]HH)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.4570	0.000	1	125.4570	0.000	1	125.3399	4.484	22	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	N[5]-3:C-3:H-1:	C(CN[5]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)	C(CN[5]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)	127.1020	0.000	1	127.1020	0.000	1	127.1020	0.000	1	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CCHH)(NCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHH)(NCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.1110	0.025	2	126.1110	0.001	2	124.9350	4.149	3	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHN)(H)	C(CCHO)(NCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHO)(NCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	122.5830	0.000	1	122.5830	0.000	1	124.9350	4.149	3	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	C-4:S-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHS)(H)	C(CHHN)(SCOO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	C(CHHN)(SCOO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.6180	0.000	1	125.6180	0.000	1	125.6180	0.000	1	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	P-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2O)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2O)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.4770	0.000	1	123.4770	0.000	1	123.3260	1.083	3	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	P-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2O)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2O)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.2830	0.000	1	124.2830	0.000	1	123.3260	1.083	3	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	P-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHP)(H)	C(PC[6a]CO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	C(PC[6a]CO)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	122.2180	0.000	1	122.2180	0.000	1	123.3260	1.083	3	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	S-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHS)(H)	C(SC[6a]OO)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	C(SC[6a]OO)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.1715	1.374	2	125.1715	1.888	2	124.5990	1.927	3	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	S-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHS)(H)	C(SN[6]OO)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	C(SN[6]OO)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.4540	0.000	1	123.4540	0.000	1	124.5990	1.927	3	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:H-1:	S-4:S-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHSS)(H)	C(SC[6a]OO)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CHSS)(H)	C(SC[6a]OO)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.0750	0.000	1	123.0750	0.000	1	123.0750	0.000	1	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:1:	C-3:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCCH)(O)	C(CCHH)2(CCO)(H)	C(C[6]C[5,6]C[6])(CCO)(H)	C(CC[6]H)(CCCH)(O)	C(CCHH)2(CCO)(H)	C(C[6]C[5,6]C[6])(CCO)(H)	121.0912	1.092	5	121.0912	1.193	5	121.0912	1.193	5	124.5464	5.304	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:2:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6]-3:C-3:O-2:	C(CC[6]O)(CCCH)(H)	C(CH3)2(CCH)(H)	C(C[6]C[6]2)(CCH)(OC)	C(CC[6]O)(CCCH)(H)	C(CH3)2(CCH)(H)	C(C[6]C[6]2)(CCH)(OC)	125.2000	0.000	1	125.2000	0.000	1	125.2000	0.000	1	125.2000	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCH)	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCH)	124.8930	0.000	1	124.8930	0.000	1	127.2420	11.036	2	126.0613	9.700	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCCH)(H)	C(CH3)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(CHN)	C(CC[6a]C)(CCCH)(H)	C(CH3)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(CHN)	129.5910	0.000	1	129.5910	0.000	1	127.2420	11.036	2	126.0613	9.700	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CCCH)(H)	C(CCCH)(CF3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(NHS)	C(CC[6a]N)(CCCH)(H)	C(CCCH)(CF3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(NHS)	123.7000	0.000	1	123.7000	0.000	1	123.7000	0.000	1	126.0613	9.700	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCCH)(H)	C(CC[6a]CC)(CH3)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)	C(CC[5]H)(CCCH)(H)	C(CC[6a]CC)(CH3)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)	123.9420	0.000	1	123.9420	0.000	1	123.9420	0.000	1	123.3665	3.641	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	C(CC[6]H)(CCCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	126.9170	0.000	1	126.9170	0.000	1	126.9170	0.000	1	123.3665	3.641	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	4:3:1:	C-3:C-4:H-1:	N-4:C-4:C-3:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHN)(H)	C(NCHH)(CH3)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	C(CC[6]H)(CCHN)(H)	C(NCHH)(CH3)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	122.3350	0.580	4	122.3350	0.337	4	122.3350	0.337	4	123.3665	3.641	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:1:	4:3:2:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[3]-4:C-3:O-2:	C(CC[3]O)(CCCH)(H)	C(CCCO)(CCHH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(OC)	C(CC[3]O)(CCCH)(H)	C(CCCO)(CCHH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(OC)	123.9150	0.000	1	123.9150	0.000	1	123.9150	0.000	1	123.9150	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCCO)(H)	C(CCHO)(CH3)(CCH)(OH)	C(C[6]C[6]O[6])(CCH)(H)	C(CC[6]H)(CCCO)(H)	C(CCHO)(CH3)(CCH)(OH)	C(C[6]C[6]O[6])(CCH)(H)	127.5715	0.387	2	127.5715	0.150	2	127.5715	0.150	2	124.2708	16.368	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CH3)(CCH)(OC)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CH3)(CCH)(OC)	C(C[6a]C[6a]2)(CCH)(H)	124.9630	0.000	1	124.9630	0.000	1	124.6347	0.162	3	124.2708	16.368	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:2:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CF3)(CCH)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CF3)(CCH)(OH)	C(C[6a]C[6a]2)(CCH)(H)	124.4705	0.404	2	124.4705	0.163	2	124.6347	0.162	3	124.2708	16.368	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:2:	3:3:1:	C-3:C-4:O-1:	C-4:C-4:C-3:O-2:	N[5]-3:C-3:O-1:	C(CN[5]O)(CCCO)(O)	C(CCCH)(CH3)(CCO)(OH)	C(N[5]C[5]2)(CCO)(O)	C(CN[5]O)(CCCO)(O)	C(CCCH)(CH3)(CCO)(OH)	C(N[5]C[5]2)(CCO)(O)	116.5780	0.000	1	116.5780	0.000	1	116.5780	0.000	1	124.2708	16.368	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:2:	3:4:3:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:P-4:C-3:	C(CC[6a]P)(CCCO)(H)	C(CH3)2(CCH)(OH)	C(C[6a]C[6a]2)(PC[6a]2O)(CCH)	C(CC[6a]P)(CCCO)(H)	C(CH3)2(CCH)(OH)	C(C[6a]C[6a]2)(PC[6a]2O)(CCH)	132.7570	0.000	1	132.7570	0.000	1	132.7570	0.000	1	132.7570	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:2:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	C(C[5]C[5]N[5]H)(CCH)(H)	C(CC[5]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	C(C[5]C[5]N[5]H)(CCH)(H)	130.7550	0.000	1	130.7550	0.000	1	130.7550	0.000	1	128.7010	6.422	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:2:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	C(C[6]C[6]O[6]C)(CCH)(H)	C(CC[6]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	C(C[6]C[6]O[6]C)(CCH)(H)	125.8690	0.000	1	125.8690	0.000	1	127.6740	6.516	2	128.7010	6.422	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:2:	4:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCCO)(H)	C(CCHO)(CH3)(CCH)(OH)	C(C[6]C[5,6]C[6]H)(CCH)(H)	C(CC[6]H)(CCCO)(H)	C(CCHO)(CH3)(CCH)(OH)	C(C[6]C[5,6]C[6]H)(CCH)(H)	129.4790	0.000	1	129.4790	0.000	1	127.6740	6.516	2	128.7010	6.422	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-3:Br-1:	C(CC[6a]Br)(CC3)(H)	C(CH3)2(CCH)(COO)	C(C[6a]C[6a]2)(CCH)(Br)	C(CC[6a]Br)(CC3)(H)	C(CH3)2(CCH)(COO)	C(C[6a]C[6a]2)(CCH)(Br)	130.4940	0.000	1	130.4940	0.000	1	130.4940	0.000	1	128.7682	7.657	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC3)(H)	C(CH3)2(CCH)(CNO)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CC3)(H)	C(CH3)2(CCH)(CNO)	C(C[6a]C[6a]2)(CCH)(H)	126.3910	0.000	1	126.3910	0.000	1	126.6385	0.123	2	128.7682	7.657	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC3)(H)	C(CH3)2(CCH)(COO)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CC3)(H)	C(CH3)2(CCH)(COO)	C(C[6a]C[6a]2)(CCH)(H)	126.8860	0.000	1	126.8860	0.000	1	126.6385	0.123	2	128.7682	7.657	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCN)(H)	C(CHHN)(CF3)(CCH)(NHS)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCCN)(H)	C(CHHN)(CF3)(CCH)(NHS)	C(C[6a]C[6a]2)(CCH)(H)	130.0350	3.905	2	130.0350	15.246	2	130.0350	15.246	2	128.7682	7.657	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(CC3)(H)	C(CCHH)(CHHO)(CCH)(COO)	C(C[5a]C[5a]S[5a])(CCH)(COO)	C(CC[5a]C)(CC3)(H)	C(CCHH)(CHHO)(CCH)(COO)	C(C[5a]C[5a]S[5a])(CCH)(COO)	128.1790	0.000	1	128.1790	0.000	1	128.1790	0.000	1	125.4477	5.713	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:3:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C[5a]-3:C[6a]-3:C-3:	C(CC[5a]C[6a])(CC3)(H)	C(CCHH)(CHHN)(CCH)(COO)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCH)	C(CC[5a]C[6a])(CC3)(H)	C(CCHH)(CHHN)(CCH)(COO)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCH)	124.0820	0.486	2	124.0820	0.237	2	124.0820	0.237	2	125.4477	5.713	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	B[5]-3:C-3:H-1:	C(CB[5]H)(CC3)(H)	C(CH3)3(CCH)	C(B[5]C[5,6a]2)(CCH)(H)	C(CB[5]H)(CC3)(H)	C(CH3)3(CCH)	C(B[5]C[5,6a]2)(CCH)(H)	128.3290	0.000	1	128.3290	0.000	1	128.3290	0.000	1	126.7211	32.676	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[4]-3:C-3:H-1:	C(CC[4]H)(CC3)(H)	C(CH3)3(CCH)	C(C[4]B[4]C[4])(CCH)(H)	C(CC[4]H)(CC3)(H)	C(CH3)3(CCH)	C(C[4]B[4]C[4])(CCH)(H)	128.6777	1.046	3	128.6777	1.093	3	128.6777	1.093	3	126.7211	32.676	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CC3)(H)	C(CCHH)(CH3)2(CCH)	C(C[5]C[5]2)(CCH)(H)	C(CC[5]H)(CC3)(H)	C(CCHH)(CH3)2(CCH)	C(C[5]C[5]2)(CCH)(H)	134.4820	0.000	1	134.4820	0.000	1	134.4820	0.000	1	126.7211	32.676	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CC3)(O)	C(CH3)3(CCO)	C(C[5]N[5]O[5])(CCO)(H)	C(CC[5]H)(CC3)(O)	C(CH3)3(CCO)	C(C[5]N[5]O[5])(CCO)(H)	117.7850	0.000	1	117.7850	0.000	1	117.7850	0.000	1	126.7211	32.676	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CC3)(O)	C(CH3)3(CCO)	C(C[6]C[6]2)(CCO)(H)	C(CC[6]H)(CC3)(O)	C(CH3)3(CCO)	C(C[6]C[6]2)(CCO)(H)	120.4190	0.000	1	120.4190	0.000	1	120.4190	0.000	1	126.7211	32.676	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:3:2:	C-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C[5a]-3:C-3:C-2:	C(CC[5a]C)(CC3)(O)	C(CH3)3(CCO)	C(C[5a]C[5a]N[5a])(CCO)(CN)	C(CC[5a]C)(CC3)(O)	C(CH3)3(CCO)	C(C[5a]C[5a]N[5a])(CCO)(CN)	121.2400	0.000	1	121.2400	0.000	1	121.2400	0.000	1	121.2400	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:B-3:C-3:	C(CC[6a]B)(CC3)(H)	C(CH3)3(CCH)	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	C(CC[6a]B)(CC3)(H)	C(CH3)3(CCH)	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	133.7450	0.000	1	133.7450	0.000	1	133.7450	0.000	1	132.3779	0.631	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:B[5]-3:C-3:	C(CC[6a]B[5])(CC3)(H)	C(CH3)3(CCH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCH)	C(CC[6a]B[5])(CC3)(H)	C(CH3)3(CCH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCH)	132.2600	0.240	2	132.2600	0.058	2	132.2600	0.058	2	132.3779	0.631	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CC3)(H)	C(CH3)3(CCH)	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]2)(CC3)(H)	C(CH3)3(CCH)	C(C[6a]C[6a]2)2(CCH)	133.0330	0.086	2	133.0330	0.007	2	133.0330	0.007	2	132.3779	0.631	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:Ga-3:C-3:	C(CC[6a]Ga)(CC3)(H)	C(CH3)3(CCH)	C(C[6a]C[6a]2)(GaCC)(CCH)	C(CC[6a]Ga)(CC3)(H)	C(CH3)3(CCH)	C(C[6a]C[6a]2)(GaCC)(CCH)	132.0727	0.757	8	132.0727	0.573	8	132.0727	0.573	8	132.3779	0.631	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:4:3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(CC3)(H)	C(CH3)3(CCH)	C(C[5]C[5]P[5])(CC3)(CCH)	C(CC[5]C)(CC3)(H)	C(CH3)3(CCH)	C(C[5]C[5]P[5])(CC3)(CCH)	132.4210	1.284	2	132.4210	1.649	2	132.4210	1.649	2	133.2730	3.002	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	3:4:3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:B-4:C-3:	C(CC[6a]B)(CC3)(H)	C(CH3)3(CCH)	C(C[6a]C[6a]2)(BC[6a]2H)(CCH)	C(CC[6a]B)(CC3)(H)	C(CH3)3(CCH)	C(C[6a]C[6a]2)(BC[6a]2H)(CCH)	134.9770	0.000	1	134.9770	0.000	1	134.9770	0.000	1	133.2730	3.002	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	4:3:1:	C-3:C-4:F-1:	C-4:C-4:C-4:C-3:	Ge-4:C-3:F-1:	C(CGeF)(CC3)(F)	C(CH3)3(CCF)	C(GeC[6a]3)(CCF)(F)	C(CGeF)(CC3)(F)	C(CH3)3(CCF)	C(GeC[6a]3)(CCF)(F)	135.4940	0.085	2	135.4940	0.007	2	135.4940	0.007	2	135.4940	0.007	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	4:3:2:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	Si-4:C-3:C-2:	C(CSiC)(CC3)(H)	C(CH3)3(CCH)	C(SiC[6a]3)(CCH)(CC)	C(CSiC)(CC3)(H)	C(CH3)3(CCH)	C(SiC[6a]3)(CCH)(CC)	130.4640	0.000	1	130.4640	0.000	1	130.4640	0.000	1	125.3105	53.117	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	4:3:2:	C-3:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:C-2:	C(CC[6]C)(CC3)(O)	C(CH3)3(CCO)	C(C[6]O[6]2C)(CCO)(CO)	C(CC[6]C)(CC3)(O)	C(CH3)3(CCO)	C(C[6]O[6]2C)(CCO)(CO)	120.1570	0.000	1	120.1570	0.000	1	120.1570	0.000	1	125.3105	53.117	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	4:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	Ge-4:Ga-3:C-3:	C(CGaGe)(CC3)(H)	C(CH3)3(CCH)	C(GeCNN)(GaCC)(CCH)	C(CGaGe)(CC3)(H)	C(CH3)3(CCH)	C(GeCNN)(GaCC)(CCH)	133.3730	0.000	1	133.3730	0.000	1	133.0915	0.158	2	132.6523	0.658	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	4:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	Ge-4:Ga-3:C-3:	C(CGaGe)(CC3)(H)	C(CH3)3(CCH)	C(GeC[6a]ClC)(GaCC)(CCH)	C(CGaGe)(CC3)(H)	C(CH3)3(CCH)	C(GeC[6a]ClC)(GaCC)(CCH)	132.8100	0.000	1	132.8100	0.000	1	133.0915	0.158	2	132.6523	0.658	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	4:4:4:3:	4:3:3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	Si[4]-4:Ga-3:C-3:	C(CSi[4]Ga)(CC3)(H)	C(CH3)3(CCH)	C(Si[4]N[4,5]C[4]C)(GaCC)(CCH)	C(CSi[4]Ga)(CC3)(H)	C(CH3)3(CCH)	C(Si[4]N[4,5]C[4]C)(GaCC)(CCH)	131.7740	0.000	1	131.7740	0.000	1	131.7740	0.000	1	132.6523	0.658	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:1:	5:4:3:1:	3:3:1:	C-3:C-4:H-1:	P-5:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2PdO)(CPdCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2PdO)(CPdCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.7560	0.000	1	125.7560	0.000	1	125.7560	0.000	1	125.7560	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	2:3:1:1:	3:3:1:	C-3:C-4:C-2:	O-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(CN)	C(OC[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHO)(CN)	C(OC[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	122.3307	1.479	6	122.3307	2.187	6	122.3307	2.187	6	122.1430	1.683	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	2:3:1:1:	3:3:1:	C-3:C-4:C-2:	S-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHS)(CN)	C(SC[5a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHS)(CN)	C(SC[5a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	121.5690	0.000	1	121.5690	0.000	1	121.5800	0.000	2	122.1430	1.683	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	2:3:1:1:	3:3:1:	C-3:C-4:C-2:	S-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHS)(CN)	C(SC[6])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHS)(CN)	C(SC[6])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	121.5910	0.000	1	121.5910	0.000	1	121.5800	0.000	2	122.1430	1.683	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:2:1:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:Cl-1:	C(CClN)(CH3)(NN)	C(CCN)(H)3	C(CCN)(NN)(Cl)	C(CClN)(CH3)(NN)	C(CCN)(H)3	C(CCN)(NN)(Cl)	118.6370	0.141	2	118.6370	0.020	2	118.6370	0.020	2	118.6370	0.020	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:2:3:	C-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C[6a]-3:S-2:C-3:	C(CC[6a]S)(CH3)(CN)	C(CCC)(H)3	C(C[6a]C[6a]2)(SC[6a])(CCC)	C(CC[6a]S)(CH3)(CN)	C(CCC)(H)3	C(C[6a]C[6a]2)(SC[6a])(CCC)	125.6315	0.418	2	125.6315	0.175	2	125.6315	0.175	2	125.6315	0.175	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:C-2:	C-3:Br-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CBrHH)(CN)	C(CCC)(Br)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CBrHH)(CN)	C(CCC)(Br)(H)2	C(C[6a]C[6a]2)(CCC)(H)	122.1040	0.000	1	122.1040	0.000	1	122.1040	0.000	1	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:I-1:	C(CC[6a]I)(CH3)(CN)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(I)	C(CC[6a]I)(CH3)(CN)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(I)	126.2260	0.000	1	126.2260	0.000	1	126.2260	0.000	1	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:Cl-1:	C(CClC)(CH3)(NN)	C(CCN)(H)3	C(CCN)(COO)(Cl)	C(CClC)(CH3)(NN)	C(CCN)(H)3	C(CCN)(COO)(Cl)	124.9740	0.000	1	124.9740	0.000	1	124.9740	0.000	1	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(NCu)	C(CCN)(H)3	C(C[5]C[5]N[5])(CCN)(H)	C(CC[5]H)(CH3)(NCu)	C(CCN)(H)3	C(C[5]C[5]N[5])(CCN)(H)	118.5487	0.303	4	118.5487	0.092	4	118.5487	0.092	4	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(CH3)(NO)	C(CCN)(H)3	C(C[5a]C[5a]2)(CCN)(O)	C(CC[5a]O)(CH3)(NO)	C(CCN)(H)3	C(C[5a]C[5a]2)(CCN)(O)	118.1180	0.000	1	118.1180	0.000	1	118.1180	0.000	1	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CH3)(NO)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(O)	C(CC[6a]O)(CH3)(NO)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(O)	118.6060	0.141	2	118.6060	0.020	2	118.6060	0.020	2	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:O-1:	C(CN[5]O)(CH3)(NN)	C(CCN)(H)3	C(N[5]C[5,5,6]S[5])(CCN)(O)	C(CN[5]O)(CH3)(NN)	C(CCN)(H)3	C(N[5]C[5,5,6]S[5])(CCN)(O)	122.8090	0.000	1	122.8090	0.000	1	122.8090	0.000	1	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CF3)(OAl)	C(CCO)(F)3	C(C[5]N[5]O[5])(CCO)(H)	C(CC[5]H)(CF3)(OAl)	C(CCO)(F)3	C(C[5]N[5]O[5])(CCO)(H)	120.1574	0.433	5	120.1574	0.188	5	119.3316	0.714	18	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CF3)(OCo)	C(CCO)(F)3	C(C[5]N[5]O[5])(CCO)(H)	C(CC[5]H)(CF3)(OCo)	C(CCO)(F)3	C(C[5]N[5]O[5])(CCO)(H)	118.7875	0.750	2	118.7875	0.563	2	119.3316	0.714	18	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CF3)(OCu)	C(CCO)(F)3	C(C[5]N[5]S[5])(CCO)(H)	C(CC[5]H)(CF3)(OCu)	C(CCO)(F)3	C(C[5]N[5]S[5])(CCO)(H)	119.1705	0.278	2	119.1705	0.077	2	119.3316	0.714	18	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CF3)(OFe)	C(CCO)(F)3	C(C[5]N[5]S[5])(CCO)(H)	C(CC[5]H)(CF3)(OFe)	C(CCO)(F)3	C(C[5]N[5]S[5])(CCO)(H)	119.5438	0.629	4	119.5438	0.395	4	119.3316	0.714	18	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CF3)(ONi)	C(CCO)(F)3	C(C[5]C[5]N[5])(CCO)(H)	C(CC[5]H)(CF3)(ONi)	C(CCO)(F)3	C(C[5]C[5]N[5])(CCO)(H)	117.9545	0.145	2	117.9545	0.021	2	119.3316	0.714	18	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CF3)(OZn)	C(CCO)(F)3	C(C[5]N[5]S[5])(CCO)(H)	C(CC[5]H)(CF3)(OZn)	C(CCO)(F)3	C(C[5]N[5]S[5])(CCO)(H)	119.0603	0.803	3	119.0603	0.644	3	119.3316	0.714	18	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CF3)(OAl)	C(CCO)(F)3	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CF3)(OAl)	C(CCO)(F)3	C(C[6]C[6]N[6])(CCO)(H)	120.0772	1.122	4	120.0772	1.259	4	119.0859	1.232	14	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CF3)(OCo)	C(CCO)(F)3	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CF3)(OCo)	C(CCO)(F)3	C(C[6]C[6]N[6])(CCO)(H)	119.1483	0.665	4	119.1483	0.442	4	119.0859	1.232	14	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CF3)(OCr)	C(CCO)(F)3	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CF3)(OCr)	C(CCO)(F)3	C(C[6]C[6]N[6])(CCO)(H)	118.0650	0.298	2	118.0650	0.089	2	119.0859	1.232	14	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CF3)(OPd)	C(CCO)(F)3	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CF3)(OPd)	C(CCO)(F)3	C(C[6]C[6]N[6])(CCO)(H)	119.0715	1.115	2	119.0715	1.243	2	119.0859	1.232	14	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CF3)(OPt)	C(CCO)(F)3	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CF3)(OPt)	C(CCO)(F)3	C(C[6]C[6]N[6])(CCO)(H)	118.0140	1.119	2	118.0140	1.251	2	119.0859	1.232	14	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CF3)(OS)	C(CCO)(F)3	C(C[6a]C[6a]2)(CCO)(H)	C(CC[6a]H)(CF3)(OS)	C(CCO)(F)3	C(C[6a]C[6a]2)(CCO)(H)	125.7230	0.000	1	125.7230	0.000	1	125.7230	0.000	1	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:Cl-1:	C(CClC)(CH3)(OAl)	C(CCO)(H)3	C(CCO)2(Cl)	C(CClC)(CH3)(OAl)	C(CCO)(H)3	C(CCO)2(Cl)	121.7383	0.437	3	121.7383	0.191	3	121.9547	0.225	7	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:Cl-1:	C(CClC)(CH3)(OFe)	C(CCO)(H)3	C(CCO)2(Cl)	C(CClC)(CH3)(OFe)	C(CCO)(H)3	C(CCO)2(Cl)	122.1690	0.586	3	122.1690	0.344	3	121.9547	0.225	7	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:Cl-1:	C(CClC)(CH3)(ONi)	C(CCO)(H)3	C(CCO)2(Cl)	C(CClC)(CH3)(ONi)	C(CCO)(H)3	C(CCO)2(Cl)	121.9610	0.000	1	121.9610	0.000	1	121.9547	0.225	7	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(OAl)	C(CCO)(H)3	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CH3)(OAl)	C(CCO)(H)3	C(C[6]C[6]N[6])(CCO)(H)	121.5920	0.000	1	121.5920	0.000	1	120.7425	1.443	2	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(OPd)	C(CCO)(H)3	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CH3)(OPd)	C(CCO)(H)3	C(C[6]C[6]N[6])(CCO)(H)	119.8930	0.000	1	119.8930	0.000	1	120.7425	1.443	2	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:S-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(SC)	C(CCS)(H)3	C(C[5a]C[5a]N[5a])(CCS)(H)	C(CC[5a]H)(CH3)(SC)	C(CCS)(H)3	C(C[5a]C[5a]N[5a])(CCS)(H)	121.5733	1.309	7	121.5733	1.714	7	121.5733	1.714	7	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:Se-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(SeC)	C(CSeC)(H)3	C(C[5a]C[5a]N[5a])(CSeC)(H)	C(CC[5a]H)(CH3)(SeC)	C(CSeC)(H)3	C(C[5a]C[5a]N[5a])(CSeC)(H)	120.8920	0.000	1	120.8920	0.000	1	121.1430	0.126	2	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:1:	C-3:C-4:Se-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(SeC)	C(CSeC)(H)3	C(C[5a]C[5a]O[5a])(CSeC)(H)	C(CC[5a]H)(CH3)(SeC)	C(CSeC)(H)3	C(C[5a]C[5a]O[5a])(CSeC)(H)	121.3940	0.000	1	121.3940	0.000	1	121.1430	0.126	2	120.2419	3.770	62	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:2:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(CH3)(NO)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(NN)	C(CC[6a]N)(CH3)(NO)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(NN)	120.6987	0.665	3	120.6987	0.442	3	120.6987	0.442	3	123.3935	13.757	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:2:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(CH3)(OH)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)(CN)	C(CC[6a]C)(CH3)(OH)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)(CN)	124.0915	0.634	2	124.0915	0.402	2	124.0915	0.402	2	123.3935	13.757	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:2:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(CH3)(ONi)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)(ONi)	C(CC[6a]O)(CH3)(ONi)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)(ONi)	130.0820	0.000	1	130.0820	0.000	1	130.0820	0.000	1	123.3935	13.757	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(CC)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(CNO)	C(CC[6a]C)(CH3)(CC)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(CNO)	123.2130	0.000	1	123.2130	0.000	1	123.2130	0.000	1	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:C-2:	C-3:H-1:H-1:H-1:	N[5a]-3:C[6a]-3:C-3:	C(CC[6a]N[5a])(CH3)(CN)	C(CCC)(H)3	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	C(CC[6a]N[5a])(CH3)(CN)	C(CCC)(H)3	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	125.2550	0.322	2	125.2550	0.104	2	125.2550	0.104	2	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:C-3:	C(CN[5]C)(CH3)(NC)	C(CCN)(H)3	C(N[5]C[5]2)(CCN)2	C(CN[5]C)(CH3)(NC)	C(CCN)(H)3	C(N[5]C[5]2)(CCN)2	121.3770	0.000	1	121.3770	0.000	1	121.3770	0.000	1	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(CH3)(OH)	C(CCO)(H)3	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	C(CC[5a]C)(CH3)(OH)	C(CCO)(H)3	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	124.7150	0.000	1	124.7150	0.000	1	125.1600	1.206	3	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(CH3)(OH)	C(CCO)(H)3	C(C[5a]C[5a]O[5a])(CCO)(CNO)	C(CC[5a]C)(CH3)(OH)	C(CCO)(H)3	C(C[5a]C[5a]O[5a])(CCO)(CNO)	126.4110	0.000	1	126.4110	0.000	1	125.1600	1.206	3	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(CH3)(OH)	C(CCO)(H)3	C(C[5a]C[5a]O[5a])(CCO)(COO)	C(CC[5a]C)(CH3)(OH)	C(CCO)(H)3	C(C[5a]C[5a]O[5a])(CCO)(COO)	124.3540	0.000	1	124.3540	0.000	1	125.1600	1.206	3	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-3:	C(CC[6]C)(CH3)(OBe)	C(CCO)(H)3	C(C[6]C[6]2)(CCO)2	C(CC[6]C)(CH3)(OBe)	C(CCO)(H)3	C(C[6]C[6]2)(CCO)2	121.8860	0.385	2	121.8860	0.148	2	122.6657	3.806	18	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-3:	C(CC[6]C)(CH3)(OH)	C(CCO)(H)3	C(C[6]C[6]2)(CCO)2	C(CC[6]C)(CH3)(OH)	C(CCO)(H)3	C(C[6]C[6]2)(CCO)2	124.2399	1.153	8	124.2399	1.330	8	122.6657	3.806	18	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-3:	C(CC[6]C)(CH3)(OIr)	C(CCO)(H)3	C(C[6]C[6]2)(CCO)2	C(CC[6]C)(CH3)(OIr)	C(CCO)(H)3	C(C[6]C[6]2)(CCO)2	121.3992	1.932	6	121.3992	3.734	6	122.6657	3.806	18	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:C-3:	C(CC[6]C)(CH3)(ONi)	C(CCO)(H)3	C(C[6]C[6]2)(CCO)2	C(CC[6]C)(CH3)(ONi)	C(CCO)(H)3	C(C[6]C[6]2)(CCO)2	120.9480	0.040	2	120.9480	0.002	2	122.6657	3.806	18	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(OAl)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(OAl)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	121.2853	0.625	6	121.2853	0.390	6	121.3976	3.450	50	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(OBe)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(OBe)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	121.8090	0.117	2	121.8090	0.014	2	121.3976	3.450	50	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(OCu)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(OCu)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	120.5513	0.973	12	120.5513	0.947	12	121.3976	3.450	50	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(OFe)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(OFe)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	120.9481	0.752	12	120.9481	0.565	12	121.3976	3.450	50	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(OH)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(OH)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	124.4307	0.675	9	124.4307	0.455	9	121.3976	3.450	50	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(OIr)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(OIr)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	119.3880	1.326	3	119.3880	1.758	3	121.3976	3.450	50	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(ONi)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(ONi)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	121.1340	0.314	2	121.1340	0.099	2	121.3976	3.450	50	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(OPt)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(OPt)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	120.4310	0.815	2	120.4310	0.664	2	121.3976	3.450	50	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(ORh)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(ORh)	C(CCO)(H)3	C(C[6a]C[6a]2)(CCO)2	119.6940	5.326	2	119.6940	28.366	2	121.3976	3.450	50	121.9792	4.261	75	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	3:4:3:	C-3:C-4:C-2:	C-3:F-1:F-1:F-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CF3)(CC)	C(CCC)(F)3	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CF3)(CC)	C(CCC)(F)3	C(C[6a]C[6a]2)(CCHH)(CCC)	124.4030	0.000	1	124.4030	0.000	1	124.4030	0.000	1	124.4030	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:1:1:1:	4:4:3:	C-3:C-4:C-2:	C-3:H-1:H-1:H-1:	Si-4:C-4:C-3:	C(CSiC)(CH3)(CW)	C(CCC)(H)3	C(SiC3)(CH3)(CCC)	C(CSiC)(CH3)(CW)	C(CCC)(H)3	C(SiC3)(CH3)(CCC)	122.0760	0.000	2	122.0760	0.000	2	122.0760	0.000	2	122.0760	0.000	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:3:1:1:	3:3:1:	C-3:C-4:C-2:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CC)	C(CCC)(CNO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(CC)	C(CCC)(CNO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.1740	0.000	1	126.1740	0.000	1	126.1740	0.000	1	123.0065	4.517	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:3:1:1:	3:3:1:	C-3:C-4:C-2:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(CN)	C(NC[6a]S)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(CN)	C(NC[6a]S)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	121.9507	0.294	3	121.9507	0.087	3	121.9507	0.087	3	123.0065	4.517	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:3:1:1:	3:3:3:	C-3:C-4:O-2:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(OCu)	C(CCH)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CCHH)(OCu)	C(CCH)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)2	121.5380	0.000	1	121.5380	0.000	1	121.5380	0.000	1	121.5380	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	3:4:1:1:	3:4:3:	C-3:C-4:Ge-2:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(GeBr)	C(CGeC)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(CGeC)	C(CC[6a]C)(CCHH)(GeBr)	C(CGeC)(CH3)(H)2	C(C[6a]C[6a]2)(CCHH)(CGeC)	123.3940	0.000	1	123.3940	0.000	1	123.3940	0.000	1	123.3940	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:1:	C-3:C-4:O-2:	C-4:C-3:F-1:F-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCFF)(OPd)	C(CCFF)(CCO)(F)2	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CCFF)(OPd)	C(CCFF)(CCO)(F)2	C(C[6]C[6]N[6])(CCO)(H)	119.5800	0.000	1	119.5800	0.000	1	119.8830	0.184	2	122.4170	5.861	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:1:	C-3:C-4:O-2:	C-4:C-3:F-1:F-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCFF)(OPd)	C(CF3)(CCO)(F)2	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CCFF)(OPd)	C(CF3)(CCO)(F)2	C(C[6]C[6]N[6])(CCO)(H)	120.1860	0.000	1	120.1860	0.000	1	119.8830	0.184	2	122.4170	5.861	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:1:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(OC)	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)	C(CC[6a]H)(CCHH)(OC)	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)	127.1030	0.000	1	127.1030	0.000	1	127.1030	0.000	1	122.4170	5.861	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:1:	C-3:C-4:S-2:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(SC)	C(CH3)(CCS)(H)2	C(C[5a]C[5a]N[5a])(CCS)(H)	C(CC[5a]H)(CCHH)(SC)	C(CH3)(CCS)(H)2	C(C[5a]C[5a]N[5a])(CCS)(H)	122.6345	0.151	2	122.6345	0.023	2	122.6345	0.023	2	122.4170	5.861	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:1:	C-3:C-4:S-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(SC)	C(CHHO)(CCS)(H)2	C(C[6a]C[6a]2)(CCS)(H)	C(CC[6a]H)(CCHH)(SC)	C(CHHO)(CCS)(H)2	C(C[6a]C[6a]2)(CCS)(H)	122.3905	0.248	2	122.3905	0.062	2	122.3905	0.062	2	122.4170	5.861	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:2:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6]-3:C-3:N-2:	C(CC[6]N)(CCHH)(OZn)	C(CCHH)(CCO)(H)2	C(C[6]C[6]N[6])(CCO)(NN)	C(CC[6]N)(CCHH)(OZn)	C(CCHH)(CCO)(H)2	C(C[6]C[6]N[6])(CCO)(NN)	119.5650	0.658	2	119.5650	0.432	2	119.5650	0.432	2	121.0003	6.397	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:2:	C-3:C-4:S-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:S-2:	C(CC[6a]S)(CCHH)(SNi)	C(CCHH)(CCS)(H)2	C(C[6a]C[6a]2)(CCS)(SNi)	C(CC[6a]S)(CCHH)(SNi)	C(CCHH)(CCS)(H)2	C(C[6a]C[6a]2)(CCS)(SNi)	123.8710	0.000	1	123.8710	0.000	1	123.8710	0.000	1	121.0003	6.397	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:3:	C-3:C-4:C-2:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCFF)(CO)	C(CCFF)(CCC)(F)2	C(C[6a]C[6a]2)2(CCC)	C(CC[6a]2)(CCFF)(CO)	C(CCFF)(CCC)(F)2	C(C[6a]C[6a]2)2(CCC)	123.9620	0.000	1	123.9620	0.000	1	123.9620	0.000	1	121.4728	2.710	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:3:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(OCu)	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CCHH)(OCu)	C(CCHH)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)2	120.7748	0.925	14	120.7748	0.856	14	121.3346	2.485	18	121.4728	2.710	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:3:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(OH)	C(CCCH)(CCO)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCO)	C(CC[6a]C)(CCHH)(OH)	C(CCCH)(CCO)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCO)	121.7010	0.000	1	121.7010	0.000	1	121.3346	2.485	18	121.4728	2.710	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:3:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(OH)	C(CC[5]CC)(CCO)(H)2	C(C[6a]C[5,6a]C[6a])(CCO)(COO)	C(CC[6a]C)(CCHH)(OH)	C(CC[5]CC)(CCO)(H)2	C(C[6a]C[5,6a]C[6a])(CCO)(COO)	122.6815	0.385	2	122.6815	0.149	2	121.3346	2.485	18	121.4728	2.710	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:3:3:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(OH)	C(CC[5a]CC)(CCO)(H)2	C(C[6a]C[5a,6a]C[6a])(CCO)(COO)	C(CC[6a]C)(CCHH)(OH)	C(CC[5a]CC)(CCO)(H)2	C(C[6a]C[5a,6a]C[6a])(CCO)(COO)	126.1110	0.000	1	126.1110	0.000	1	121.3346	2.485	18	121.4728	2.710	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	3:4:3:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(OSi)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCO)	C(CC[6a]C)(CCHH)(OSi)	C(CC[6a]CH)(CCO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCO)	123.6000	0.000	1	123.6000	0.000	1	123.6000	0.000	1	123.6000	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:1:1:	4:3:3:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:C-3:	C(CC[5]C)(CCHH)(OSi)	C(CCHH)(CCO)(H)2	C(C[5]C[5]N[5]H)(CCO)(COO)	C(CC[5]C)(CCHH)(OSi)	C(CCHH)(CCO)(H)2	C(C[5]C[5]N[5]H)(CCO)(COO)	124.4543	0.668	4	124.4543	0.446	4	124.4543	0.446	4	124.4543	0.446	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:3:2:1:	3:3:3:	C-3:C-4:N-2:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCHN)(NS)	C(CH3)(CCN)(NN)(H)	C(C[6a]C[6a]2)2(CCN)	C(CC[6a]2)(CCHN)(NS)	C(CH3)(CCN)(NN)(H)	C(C[6a]C[6a]2)2(CCN)	125.3140	0.000	1	125.3140	0.000	1	125.3140	0.000	1	125.3140	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:4:3:1:	3:3:3:	C-3:C-4:O-2:	P-4:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CHPP)(OZn)	C(PC[6a]2N)2(CCO)(H)	C(C[6a]C[6a]2)2(CCO)	C(CC[6a]2)(CHPP)(OZn)	C(PC[6a]2N)2(CCO)(H)	C(C[6a]C[6a]2)2(CCO)	120.1560	0.000	1	120.1560	0.000	1	120.1560	0.000	1	120.1560	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:4:3:1:	4:3:2:	C-3:C-4:S-2:	C-4:C-4:C-3:H-1:	C[6]-4:C-3:S-2:	C(CC[6]S)(CCCH)(SCo)	C(CH3)2(CCS)(H)	C(C[6]C[6]N[6]H)(CCS)(SCo)	C(CC[6]S)(CCCH)(SCo)	C(CH3)2(CCS)(H)	C(C[6]C[6]N[6]H)(CCS)(SCo)	126.8000	0.000	1	126.8000	0.000	1	126.8000	0.000	1	126.8000	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:4:3:2:	3:3:2:	C-3:C-4:S-2:	C-4:C-4:C-3:C-2:	C[6a]-3:C-3:S-2:	C(CC[6a]S)(CC3)(SMo)	C(CH3)2(CCS)(CN)	C(C[6a]C[6a]2)(CCS)(SMo)	C(CC[6a]S)(CC3)(SMo)	C(CH3)2(CCS)(CN)	C(C[6a]C[6a]2)(CCS)(SMo)	126.4180	0.000	1	126.4180	0.000	1	126.3455	0.011	2	126.3455	0.011	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:4:3:2:	3:3:2:	C-3:C-4:S-2:	C-4:C-4:C-3:C-2:	C[6a]-3:C-3:S-2:	C(CC[6a]S)(CC3)(SW)	C(CH3)2(CCS)(CN)	C(C[6a]C[6a]2)(CCS)(SW)	C(CC[6a]S)(CC3)(SW)	C(CH3)2(CCS)(CN)	C(C[6a]C[6a]2)(CCS)(SW)	126.2730	0.000	1	126.2730	0.000	1	126.3455	0.011	2	126.3455	0.011	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:4:4:3:	3:3:1:	C-3:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CC3)(OAl)	C(CH3)3(CCO)	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CC3)(OAl)	C(CH3)3(CCO)	C(C[6]C[6]N[6])(CCO)(H)	123.3372	0.533	6	123.3372	0.284	6	122.7873	2.121	8	122.7873	2.121	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:4:4:3:	3:3:1:	C-3:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CC3)(OCr)	C(CH3)3(CCO)	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CC3)(OCr)	C(CH3)3(CCO)	C(C[6]C[6]N[6])(CCO)(H)	122.8940	0.000	1	122.8940	0.000	1	122.7873	2.121	8	122.7873	2.121	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:2:	4:4:4:3:	3:3:1:	C-3:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CC3)(OZn)	C(CH3)3(CCO)	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CC3)(OZn)	C(CH3)3(CCO)	C(C[6]C[6]N[6])(CCO)(H)	119.3810	0.000	1	119.3810	0.000	1	122.7873	2.121	8	122.7873	2.121	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	3:2:1:	C-3:C-4:C-3:	O-2:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5a]H)(CHHO)(COO)	C(OC[6a])(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5a]H)(CHHO)(COO)	C(OC[6a])(CCC)(H)2	C(CCC)(OC)(O)	118.2990	0.000	1	118.2990	0.000	1	116.9135	5.415	15	116.9135	5.415	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	3:2:1:	C-3:C-4:C-3:	O-2:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHO)(COO)	C(OC[6a])(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CHHO)(COO)	C(OC[6a])(CCC)(H)2	C(CCC)(OC)(O)	116.8145	2.382	14	116.8145	5.673	14	116.9135	5.415	15	116.9135	5.415	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	3:3:1:	C-3:C-4:C-3:	O-2:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]H)(CHHO)(CCH)	C(OC[6a])(CCC)(H)2	C(CC[6a]C)(CCC)(H)	C(CC[6a]H)(CHHO)(CCH)	C(OC[6a])(CCC)(H)2	C(CC[6a]C)(CCC)(H)	117.7470	0.000	1	117.7470	0.000	1	117.7470	0.000	1	123.6588	11.321	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	3:3:1:	C-3:C-4:C-3:	O-2:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CHHO)(COO)	C(OC[6a])(CCC)(H)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C(CC[5a]H)(CHHO)(COO)	C(OC[6a])(CCC)(H)2	C(C[5a]C[5a]S[5a])(CCC)(H)	125.7490	0.000	1	125.7490	0.000	1	125.7490	0.000	1	123.6588	11.321	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	3:3:1:	C-3:C-4:C-3:	O-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(CCH)	C(OC[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHO)(CCH)	C(OC[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	118.1220	0.000	1	118.1220	0.000	1	124.3476	2.901	19	123.6588	11.321	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	3:3:1:	C-3:C-4:C-3:	O-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(CCO)	C(OC[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHO)(CCO)	C(OC[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.3978	1.158	4	124.3978	1.342	4	124.3476	2.901	19	123.6588	11.321	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	3:3:1:	C-3:C-4:C-3:	O-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(COO)	C(OC[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHO)(COO)	C(OC[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.7779	0.725	14	124.7779	0.525	14	124.3476	2.901	19	123.6588	11.321	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	3:3:1:	C-3:C-4:C-3:	S-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHS)(CNO)	C(SC[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHS)(CNO)	C(SC[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	123.2133	1.738	3	123.2133	3.020	3	123.2133	3.020	3	123.6588	11.321	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	3:3:1:	C-3:C-4:C-3:	S-2:C-3:H-1:H-1:	N-3:C-3:O-1:	C(CC[6a]H)(CHHS)(CNO)	C(SC[6a])(CCC)(H)2	C(NC[6a]H)(CCC)(O)	C(CC[6a]H)(CHHS)(CNO)	C(SC[6a])(CCC)(H)2	C(NC[6a]H)(CCC)(O)	117.2850	3.505	3	117.2850	12.288	3	117.2850	12.288	3	123.6588	11.321	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	3:3:1:	C-3:C-4:N-3:	O-2:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(NOO)	C(ON[6])(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6a]H)(CHHO)(NOO)	C(ON[6])(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)	129.2555	0.838	2	129.2555	0.702	2	129.2555	0.702	2	123.6588	11.321	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:3:1:1:	4:3:1:	C-3:C-4:C-3:	O-2:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]H)(CHHO)(CCO)	C(OC[6a])(CCC)(H)2	C(CH3)(CCC)(O)	C(CC[6a]H)(CHHO)(CCO)	C(OC[6a])(CCC)(H)2	C(CH3)(CCC)(O)	114.8165	0.673	4	114.8165	0.452	4	114.8165	0.452	4	114.8165	0.452	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:4:4:3:	3:3:1:	C-3:C-4:C-3:	O-2:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC[6a]H)(CCCO)(CCH)	C(OC[6a])(CH3)2(CCC)	C(CC[6a]C)(CCC)(H)	C(CC[6a]H)(CCCO)(CCH)	C(OC[6a])(CH3)2(CCC)	C(CC[6a]C)(CCC)(H)	117.7645	0.658	2	117.7645	0.433	2	117.7645	0.433	2	119.0740	2.649	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	2:4:4:3:	3:3:1:	C-3:C-4:C-3:	O-2:C-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCO)(CCH)	C(OC[6a])(CH3)2(CCC)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCCO)(CCH)	C(OC[6a])(CH3)2(CCC)	C(C[6a]C[6a]2)(CCC)(H)	120.3835	0.810	2	120.3835	0.656	2	120.3835	0.656	2	119.0740	2.649	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	2:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-2:C-3:H-1:	C(CBrH)(CH3)(CHN)	C(CCC)(H)3	C(NC[6])(CCC)(H)	C(CBrH)(CH3)(CHN)	C(CCC)(H)3	C(NC[6])(CCC)(H)	118.3710	0.000	1	118.3710	0.000	1	117.5725	0.307	4	118.5502	5.010	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	2:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-2:C-3:H-1:	C(CC[6a]H)(CH3)(CHN)	C(CCC)(H)3	C(NC[6a])(CCC)(H)	C(CC[6a]H)(CH3)(CHN)	C(CCC)(H)3	C(NC[6a])(CCC)(H)	117.3063	0.188	3	117.3063	0.035	3	117.5725	0.307	4	118.5502	5.010	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	2:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	I-2:C-3:H-1:	C(NC[6a]S)(CH3)(CHI)	C(CCN)(H)3	C(IC[6a])(CCN)(H)	C(NC[6a]S)(CH3)(CHI)	C(CCN)(H)3	C(IC[6a])(CCN)(H)	122.4610	0.000	1	122.4610	0.000	1	122.4610	0.000	1	118.5502	5.010	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	2:3:2:	In-3:C-4:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:C-2:	C(InII)(CH3)(CCO)	C(CInC)(H)3	C(OC[6a])(CInC)(CC)	C(InII)(CH3)(CCO)	C(CInC)(H)3	C(OC[6a])(CInC)(CC)	123.2390	0.000	1	123.2390	0.000	1	123.2390	0.000	1	123.2390	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	2:4:3:	In-3:C-4:C-3:	C-3:H-1:H-1:H-1:	O-2:C-4:C-3:	C(InII)(CH3)(CCO)	C(CInC)(H)3	C(OC[6a])(CCCH)(CInC)	C(InII)(CH3)(CCO)	C(CInC)(H)3	C(OC[6a])(CCCH)(CInC)	123.6180	0.000	1	123.6180	0.000	1	123.6180	0.000	1	120.0707	9.452	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	2:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C(NC[6a]Ga)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a])(CH3)(CCN)	C(NC[6a]Ga)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a])(CH3)(CCN)	118.2970	0.167	2	118.2970	0.028	2	118.2970	0.028	2	120.0707	9.452	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:Br-1:H-1:	C(CBrH)(CH3)(CHN)	C(CCC)(H)3	C(CCC)(Br)(H)	C(CBrH)(CH3)(CHN)	C(CCC)(H)3	C(CCC)(Br)(H)	126.1750	0.000	1	126.1750	0.000	1	126.1750	0.000	1	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]H)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[5]H)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.5140	0.000	1	121.5140	0.000	1	122.0064	4.704	10	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[6,6]H)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[6,6]H)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	117.4150	0.000	1	117.4150	0.000	1	122.0064	4.704	10	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]C)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[6a]C)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	120.7130	0.000	1	120.7130	0.000	1	122.0064	4.704	10	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]O)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[6a]O)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	124.2850	0.000	1	124.2850	0.000	1	122.0064	4.704	10	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CCuC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CCuC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	123.2710	0.000	1	123.2710	0.000	1	122.0064	4.704	10	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]O)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CN[5a]O)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	123.9840	0.000	1	123.9840	0.000	1	122.0064	4.704	10	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]O)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CN[6]O)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	124.5110	0.000	1	124.5110	0.000	1	122.0064	4.704	10	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CZrC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CZrC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.4570	0.853	3	121.4570	0.728	3	122.0064	4.704	10	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[4]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[4]C[4]2)(CH3)(CHH)	C(CC[4]C)(H)3	C(CC[4]C)(H)2	C(C[4]C[4]2)(CH3)(CHH)	C(CC[4]C)(H)3	C(CC[4]C)(H)2	122.2290	0.000	1	122.2290	0.000	1	121.7206	0.163	5	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[4]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[4]C[4]P[4])(CH3)(CHH)	C(CC[4]C)(H)3	C(CC[4]C)(H)2	C(C[4]C[4]P[4])(CH3)(CHH)	C(CC[4]C)(H)3	C(CC[4]C)(H)2	121.5935	0.330	4	121.5935	0.109	4	121.7206	0.163	5	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]2)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	122.1385	0.735	4	122.1385	0.540	4	122.1808	0.414	5	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5])(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]N[5])(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	122.3500	0.000	1	122.3500	0.000	1	122.1808	0.414	5	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:O-1:	C(C[5]C[5,6a]C[5])(CH3)(CHO)	C(CC[5]C)(H)3	C(CC[5]C)(H)(O)	C(C[5]C[5,6a]C[5])(CH3)(CHO)	C(CC[5]C)(H)3	C(CC[5]C)(H)(O)	114.9000	0.000	1	114.9000	0.000	1	114.9000	0.000	1	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5a]C[5a,5a]N[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C(CC[5a]C)(H)2	C(C[5a]C[5a,5a]N[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C(CC[5a]C)(H)2	121.7895	0.333	2	121.7895	0.111	2	122.4055	0.717	4	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C(CC[5a]C)(H)2	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C(CC[5a]C)(H)2	123.5320	0.000	1	123.5320	0.000	1	122.4055	0.717	4	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C(CC[5a]C)(H)2	C(C[5a]C[5a]N[5a])(CH3)(CHH)	C(CC[5a]C)(H)3	C(CC[5a]C)(H)2	122.5110	0.000	1	122.5110	0.000	1	122.4055	0.717	4	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6])(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6,6]C[6])(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	123.3770	0.000	1	123.3770	0.000	1	121.8416	1.230	9	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6]2)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	121.5027	1.081	6	121.5027	1.169	6	121.8416	1.230	9	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]P[6])(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6]P[6])(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	122.7320	0.000	1	122.7320	0.000	1	121.8416	1.230	9	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]S[6])(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6]S[6])(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	121.4490	0.000	1	121.4490	0.000	1	121.8416	1.230	9	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-3:Br-1:F-1:	C(C[6a]C[6a]2)(CBrHH)(CBrF)	C(CC[6a]C)(Br)(H)2	C(CC[6a]C)(Br)(F)	C(C[6a]C[6a]2)(CBrHH)(CBrF)	C(CC[6a]C)(Br)(H)2	C(CC[6a]C)(Br)(F)	120.7170	0.000	1	120.7170	0.000	1	120.7170	0.000	1	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:Cl-1:H-1:H-1:	C-3:Cl-1:Cl-1:	C(C[6a]C[6a]2)(CClHH)(CCl2)	C(CC[6a]C)(Cl)(H)2	C(CC[6a]C)(Cl)2	C(C[6a]C[6a]2)(CClHH)(CCl2)	C(CC[6a]C)(Cl)(H)2	C(CC[6a]C)(Cl)2	119.8032	0.901	4	119.8032	0.811	4	119.8032	0.811	4	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[5,6a]C[6a])(CH3)(CHH)	C(CC[6a]C)(H)3	C(CC[6a]C)(H)2	C(C[6a]C[5,6a]C[6a])(CH3)(CHH)	C(CC[6a]C)(H)3	C(CC[6a]C)(H)2	122.2603	0.676	3	122.2603	0.457	3	123.2165	7.333	13	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)	C(CC[6a]C)(H)3	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)	C(CC[6a]C)(H)3	C(CC[6a]C)(H)2	123.4509	3.664	7	123.4509	13.426	7	123.2165	7.333	13	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]N[6a])(CH3)(CHH)	C(CC[6a]C)(H)3	C(CC[6a]C)(H)2	C(C[6a]C[6a]N[6a])(CH3)(CHH)	C(CC[6a]C)(H)3	C(CC[6a]C)(H)2	123.2770	0.000	1	123.2770	0.000	1	123.2165	7.333	13	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]O[6a])(CH3)(CHH)	C(CC[6a]C)(H)3	C(CC[6a]C)(H)2	C(C[6a]C[6a]O[6a])(CH3)(CHH)	C(CC[6a]C)(H)3	C(CC[6a]C)(H)2	124.9650	0.000	1	124.9650	0.000	1	123.2165	7.333	13	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]S[6a])(CH3)(CHH)	C(CC[6a]C)(H)3	C(CC[6a]C)(H)2	C(C[6a]C[6a]S[6a])(CH3)(CHH)	C(CC[6a]C)(H)3	C(CC[6a]C)(H)2	122.6360	0.000	1	122.6360	0.000	1	123.2165	7.333	13	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:F-1:F-1:	C(NC[6a]Si[4])(CF3)(CFF)	C(CCN)(F)3	C(CCN)(F)2	C(NC[6a]Si[4])(CF3)(CFF)	C(CCN)(F)3	C(CCN)(F)2	118.9070	0.000	2	118.9070	0.000	2	118.9070	0.000	2	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(NC[6a]C)(CH3)(CHH)	C(CCN)(H)3	C(CCN)(H)2	C(NC[6a]C)(CH3)(CHH)	C(CCN)(H)3	C(CCN)(H)2	125.5770	0.000	1	125.5770	0.000	1	119.7673	25.818	3	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(NPtO)(CH3)(CHH)	C(CCN)(H)3	C(CCN)(H)2	C(NPtO)(CH3)(CHH)	C(CCN)(H)3	C(CCN)(H)2	116.8625	1.003	2	116.8625	1.007	2	119.7673	25.818	3	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	N[5a]-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	C(CN[5a]C)(Br)(H)2	C(CN[5a]C)(H)2	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	C(CN[5a]C)(Br)(H)2	C(CN[5a]C)(H)2	123.1700	0.000	1	123.1700	0.000	1	123.1700	0.000	1	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	N[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	C(CN[5a]C)(H)3	C(CN[5a]C)(H)2	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	C(CN[5a]C)(H)3	C(CN[5a]C)(H)2	125.8980	1.171	3	125.8980	1.371	3	125.8980	1.371	3	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:1:1:	P-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(PC[6a]2)(CH3)(CHH)	C(CCP)(H)3	C(CCP)(H)2	C(PC[6a]2)(CH3)(CHH)	C(CCP)(H)3	C(CCP)(H)2	122.5080	0.000	1	122.5080	0.000	1	122.5080	0.000	1	122.0488	6.323	63	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CBrHH)(COO)	C(CCC)(Br)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CBrHH)(COO)	C(CCC)(Br)(H)2	C(CCC)(OC)(O)	117.4568	1.924	5	117.4568	3.703	5	117.4568	3.703	5	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:Cl-1:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CClHH)(COO)	C(CCC)(Cl)(H)2	C(CCC)(OH)(O)	C(CC[6a]H)(CClHH)(COO)	C(CCC)(Cl)(H)2	C(CCC)(OH)(O)	116.7230	0.000	1	116.7230	0.000	1	116.7230	0.000	1	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:O-2:O-1:	C(CC[6a]H)(CF3)(COO)	C(CCC)(F)3	C(CCC)(OC)(O)	C(CC[6a]H)(CF3)(COO)	C(CCC)(F)3	C(CCC)(OC)(O)	118.2670	0.000	1	118.2670	0.000	1	118.2670	0.000	1	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-2:H-1:	C(CC[6a]H)(CH3)(CHN)	C(CCC)(H)3	C(CCC)(NC)(H)	C(CC[6a]H)(CH3)(CHN)	C(CCC)(H)3	C(CCC)(NC)(H)	117.2878	0.406	4	117.2878	0.165	4	117.3399	0.224	8	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-2:H-1:	C(CC[6a]H)(CH3)(CHN)	C(CCC)(H)3	C(CCC)(NN)(H)	C(CC[6a]H)(CH3)(CHN)	C(CCC)(H)3	C(CCC)(NN)(H)	117.3920	0.593	4	117.3920	0.351	4	117.3399	0.224	8	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CC[4]H)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OH)(O)	C(CC[4]H)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OH)(O)	116.5980	0.615	2	116.5980	0.378	2	115.6290	1.128	12	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CC[6]H)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	C(CC[6]H)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	114.6610	0.000	1	114.6610	0.000	1	115.6290	1.128	12	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OH)(O)	C(CC[6a]H)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OH)(O)	114.8867	0.605	6	114.8867	0.366	6	115.6290	1.128	12	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CPdC)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	C(CPdC)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	116.8650	0.000	2	116.8650	0.000	2	115.6290	1.128	12	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CSeC)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	C(CSeC)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	116.6410	0.000	1	116.6410	0.000	1	115.6290	1.128	12	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:H-1:H-1:I-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHI)(COO)	C(CCC)(H)2(I)	C(CCC)(OC)(O)	C(CC[6a]H)(CHHI)(COO)	C(CCC)(H)2(I)	C(CCC)(OC)(O)	114.6350	0.177	2	114.6350	0.031	2	114.6350	0.031	2	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C(CC[5]C)(OC)(O)	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(H)3	C(CC[5]C)(OC)(O)	113.7237	1.748	7	113.7237	3.057	7	114.2834	2.890	10	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(C[5]C[5]2)(CH3)(COO)	C(CC[5]C)(H)3	C(CC[5]C)(OH)(O)	C(C[5]C[5]2)(CH3)(COO)	C(CC[5]C)(H)3	C(CC[5]C)(OH)(O)	115.8340	0.007	2	115.8340	0.000	2	114.2834	2.890	10	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(CH3)(COO)	C(CC[5]C)(H)3	C(CC[5]C)(OC)(O)	C(C[5]C[5]O[5])(CH3)(COO)	C(CC[5]C)(H)3	C(CC[5]C)(OC)(O)	115.1000	0.000	1	115.1000	0.000	1	114.2834	2.890	10	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-2:H-1:	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CC)(H)	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CC)(H)	121.0590	0.000	2	121.0590	0.000	2	121.0590	0.000	2	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(C[6]C[6,6]C[6])(CH3)(COO)	C(CC[6]C)(H)3	C(CC[6]C)(OC)(O)	C(C[6]C[6,6]C[6])(CH3)(COO)	C(CC[6]C)(H)3	C(CC[6]C)(OC)(O)	112.3580	0.000	1	112.3580	0.000	1	113.9745	5.226	2	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(C[6]C[6]2)(CH3)(COO)	C(CC[6]C)(H)3	C(CC[6]C)(OC)(O)	C(C[6]C[6]2)(CH3)(COO)	C(CC[6]C)(H)3	C(CC[6]C)(OC)(O)	115.5910	0.000	1	115.5910	0.000	1	113.9745	5.226	2	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-3:C-2:H-1:	C(C[6a]C[6a]2)(CBrHH)(CCH)	C(CC[6a]C)(Br)(H)2	C(CC[6a]C)(CC)(H)	C(C[6a]C[6a]2)(CBrHH)(CCH)	C(CC[6a]C)(Br)(H)2	C(CC[6a]C)(CC)(H)	117.9110	0.000	1	117.9110	0.000	1	117.9110	0.000	1	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(NCoC)(CH3)(COO)	C(CCN)(H)3	C(CCN)(OCo)(O)	C(NCoC)(CH3)(COO)	C(CCN)(H)3	C(CCN)(OCo)(O)	120.9440	0.863	9	120.9440	0.745	9	120.7481	1.606	16	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(NCuO)(CH3)(COO)	C(CCN)(H)3	C(CCN)(OCu)(O)	C(NCuO)(CH3)(COO)	C(CCN)(H)3	C(CCN)(OCu)(O)	123.1170	0.000	1	123.1170	0.000	1	120.7481	1.606	16	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(NIrC)(CH3)(COO)	C(CCN)(H)3	C(CCN)(OIr)(O)	C(NIrC)(CH3)(COO)	C(CCN)(H)3	C(CCN)(OIr)(O)	117.4120	0.000	1	117.4120	0.000	1	120.7481	1.606	16	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(NSnN)(CH3)(COO)	C(CCN)(H)3	C(CCN)(OSn)(O)	C(NSnN)(CH3)(COO)	C(CCN)(H)3	C(CCN)(OSn)(O)	119.7630	0.000	1	119.7630	0.000	1	120.7481	1.606	16	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(NSnO)(CH3)(COO)	C(CCN)(H)3	C(CCN)(OSn)(O)	C(NSnO)(CH3)(COO)	C(CCN)(H)3	C(CCN)(OSn)(O)	120.7955	0.145	4	120.7955	0.021	4	120.7481	1.606	16	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:S-2:H-1:	C(NC[6a]C)(CH3)(CHS)	C(CCN)(H)3	C(CCN)(SS)(H)	C(NC[6a]C)(CH3)(CHS)	C(CCN)(H)3	C(CCN)(SS)(H)	123.0330	0.619	2	123.0330	0.384	2	123.0330	0.384	2	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:S-2:O-1:	C(NZnC)(CH3)(COS)	C(CCN)(H)3	C(CCN)(SZn)(O)	C(NZnC)(CH3)(COS)	C(CCN)(H)3	C(CCN)(SZn)(O)	116.3100	1.127	2	116.3100	1.270	2	116.3100	1.270	2	117.4887	8.450	64	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:2:	C-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:S-2:S-2:	C(CC[5a]O)(CF3)(CSS)	C(CCC)(F)3	C(CCC)(SC)2	C(CC[5a]O)(CF3)(CSS)	C(CCC)(F)3	C(CCC)(SC)2	123.6180	0.000	1	123.6180	0.000	1	123.6180	0.000	1	120.3421	3.888	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:2:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-2:C-2:	C(CN[6]C)(CH3)(CCC)	C(CCC)(H)3	C(CCC)(CN)2	C(CN[6]C)(CH3)(CCC)	C(CCC)(H)3	C(CCC)(CN)2	123.0150	0.000	1	123.0150	0.000	1	123.0150	0.000	1	120.3421	3.888	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:2:	C[5a]-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C(CC[5a]C)(F)3	C(CC[5a]C)(CN)2	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C(CC[5a]C)(F)3	C(CC[5a]C)(CN)2	118.1853	1.211	3	118.1853	1.466	3	118.1853	1.466	3	120.3421	3.888	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-2:C-2:	C(C[6a]C[6a]2)(CH3)(CCC)	C(CC[6a]C)(H)3	C(CC[6a]C)(CN)2	C(C[6a]C[6a]2)(CH3)(CCC)	C(CC[6a]C)(H)3	C(CC[6a]C)(CN)2	119.7512	0.975	4	119.7512	0.951	4	119.7512	0.951	4	120.3421	3.888	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:C-2:	C(C[6a]C[6a]2)(CH3)(CCO)	C(CC[6a]C)(H)3	C(CC[6a]C)(OC[6a])(CC)	C(C[6a]C[6a]2)(CH3)(CCO)	C(CC[6a]C)(H)3	C(CC[6a]C)(OC[6a])(CC)	119.1930	0.000	1	119.1930	0.000	1	120.3390	2.627	2	120.3421	3.888	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:C-2:	C(C[6a]C[6a]2)(CH3)(CCO)	C(CC[6a]C)(H)3	C(CC[6a]C)(OC[6a])(CN)	C(C[6a]C[6a]2)(CH3)(CCO)	C(CC[6a]C)(H)3	C(CC[6a]C)(OC[6a])(CN)	121.4850	0.000	1	121.4850	0.000	1	120.3390	2.627	2	120.3421	3.888	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-2:	C(C[6a]C[6a]2)(CH3)(COO)	C(CC[6a]C)(H)3	C(CC[6a]C)(OB)(OC)	C(C[6a]C[6a]2)(CH3)(COO)	C(CC[6a]C)(H)3	C(CC[6a]C)(OB)(OC)	121.7875	0.917	2	121.7875	0.841	2	121.7875	0.841	2	120.3421	3.888	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:Se-2:C-3:	C(CSeC)(CH3)(COO)	C(CCC)(H)3	C(CC[6a]O)(SeC[6a])(CCC)	C(CSeC)(CH3)(COO)	C(CCC)(H)3	C(CC[6a]O)(SeC[6a])(CCC)	124.4930	0.000	1	124.4930	0.000	1	124.4930	0.000	1	124.4930	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:2:4:	N[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-2:C-4:	C(N[5]C[5,6a]Ga[5])(CH3)(CCN)	C(CN[5]C)(H)3	C(CN[5]C)(NC[6a])(CH3)	C(N[5]C[5,6a]Ga[5])(CH3)(CCN)	C(CN[5]C)(H)3	C(CN[5]C)(NC[6a])(CH3)	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	B[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(B[5]O[5]2)(CH3)(CCH)	C(CB[5]C)(H)3	C(CB[5]C)(CCH)(H)	C(B[5]O[5]2)(CH3)(CCH)	C(CB[5]C)(H)3	C(CB[5]C)(CCH)(H)	119.3900	0.000	1	119.3900	0.000	1	119.3900	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CBrHH)(COO)	C(CCC)(Br)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CBrHH)(COO)	C(CCC)(Br)(H)2	C(C[6a]C[6a]2)(CCC)(H)	125.5894	0.692	5	125.5894	0.478	5	125.5894	0.478	5	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:Cl-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CClHH)(COO)	C(CCC)(Cl)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CClHH)(COO)	C(CCC)(Cl)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.8950	0.000	1	126.8950	0.000	1	126.8950	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CN[5]O)(CF3)(CCH)	C(CCC)(F)3	C(CCC)(CCO)(H)	C(CN[5]O)(CF3)(CCH)	C(CCC)(F)3	C(CCC)(CCO)(H)	119.2570	0.525	2	119.2570	0.275	2	119.2570	0.275	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(CF3)(CSS)	C(CCC)(F)3	C(C[5a]C[5a]O[5a])(CCC)(O)	C(CC[5a]O)(CF3)(CSS)	C(CCC)(F)3	C(C[5a]C[5a]O[5a])(CCC)(O)	115.4350	0.000	1	115.4350	0.000	1	115.4350	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CF3)(COO)	C(CCC)(F)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CF3)(COO)	C(CCC)(F)3	C(C[6a]C[6a]2)(CCC)(H)	125.0920	0.000	1	125.0920	0.000	1	125.0920	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:F-1:F-1:F-1:	N[5]-3:C-3:O-1:	C(CN[5]O)(CF3)(CCH)	C(CCC)(F)3	C(N[5]C[5,6a]C[5])(CCC)(O)	C(CN[5]O)(CF3)(CCH)	C(CCC)(F)3	C(N[5]C[5,6a]C[5])(CCC)(O)	113.2520	0.023	2	113.2520	0.001	2	113.2520	0.001	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[5a]H)(CH3)(CCH)	C(CCC)(H)3	C(CClO)(CCC)(H)	C(CC[5a]H)(CH3)(CCH)	C(CCC)(H)3	C(CClO)(CCC)(H)	120.7000	0.000	1	120.7000	0.000	1	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[5x3,5x5,20x6]H)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCO)(H)	C(CC[5x3,5x5,20x6]H)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCO)(H)	113.4080	0.000	1	113.4080	0.000	1	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[6]H)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCH)(H)	C(CC[6]H)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCH)(H)	116.0872	0.492	5	116.0872	0.242	5	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[6]H)(CH3)(CCH)	C(CCC)(H)3	C(CC[6]H)(CCC)(H)	C(CC[6]H)(CH3)(CCH)	C(CCC)(H)3	C(CC[6]H)(CCC)(H)	117.5535	0.268	2	117.5535	0.072	2	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]C)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CHH)(H)	C(CC[6a]C)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CHH)(H)	116.9250	0.000	1	116.9250	0.000	1	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]C)(CH3)(CCH)	C(CCC)(H)3	C(CC[6a]C)(CCC)(H)	C(CC[6a]C)(CH3)(CCH)	C(CCC)(H)3	C(CC[6a]C)(CCC)(H)	120.5340	0.571	2	120.5340	0.326	2	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]H)(CH3)(CCH)	C(CCC)(H)3	C(CCC)2(H)	C(CC[6a]H)(CH3)(CCH)	C(CCC)(H)3	C(CCC)2(H)	113.7120	0.000	1	113.7120	0.000	1	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]H)(CH3)(CCH)	C(CCC)(H)3	C(CC[6]H)(CCC)(H)	C(CC[6a]H)(CH3)(CCH)	C(CCC)(H)3	C(CC[6]H)(CCC)(H)	117.3505	0.016	2	117.3505	0.000	2	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]O)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(COO)(H)	C(CC[6a]O)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(COO)(H)	126.9690	0.000	1	126.9690	0.000	1	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CFeO)(CH3)(CCH)	C(CCC)(H)3	C(CFeN)(CCC)(H)	C(CFeO)(CH3)(CCH)	C(CCC)(H)3	C(CFeN)(CCC)(H)	125.8600	0.000	1	125.8600	0.000	1	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CN[5]C)(CH3)(CCH)	C(CCC)(H)3	C(CCC)2(H)	C(CN[5]C)(CH3)(CCH)	C(CCC)(H)3	C(CCC)2(H)	116.0230	0.000	1	116.0230	0.000	1	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CHH)(H)	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CHH)(H)	118.6310	0.000	1	118.6310	0.000	1	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CSiC)(CH3)(CCH)	C(CCC)(H)3	C(COsO)(CCC)(H)	C(CSiC)(CH3)(CCH)	C(CCC)(H)3	C(COsO)(CCC)(H)	116.5410	0.000	1	116.5410	0.000	1	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CZrC)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCN)(H)	C(CZrC)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCN)(H)	119.1090	0.000	1	119.1090	0.000	1	118.0567	11.574	21	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-1:	C(CC[5a]H)(CH3)(CCO)	C(CCC)(H)3	C(CCC)2(O)	C(CC[5a]H)(CH3)(CCO)	C(CCC)(H)3	C(CCC)2(O)	115.7995	1.056	2	115.7995	1.115	2	114.5388	1.846	5	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-1:	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(CCC)(CCO)(O)	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(CCC)(CCO)(O)	113.3225	0.351	2	113.3225	0.124	2	114.5388	1.846	5	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-1:	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(CCC)2(O)	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(CCC)2(O)	114.4500	0.000	1	114.4500	0.000	1	114.5388	1.846	5	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:H-1:	C(CC[6a]O)(CH3)(CHN)	C(CCC)(H)3	C(CCC)(NCH)(H)	C(CC[6a]O)(CH3)(CHN)	C(CCC)(H)3	C(CCC)(NCH)(H)	120.1480	0.723	2	120.1480	0.522	2	120.1480	0.522	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:O-1:	C(CC[6a]H)(CH3)(CNO)	C(CCC)(H)3	C(CCC)(NCH)(O)	C(CC[6a]H)(CH3)(CNO)	C(CCC)(H)3	C(CCC)(NCH)(O)	114.9000	0.981	2	114.9000	0.963	2	114.9000	0.963	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(CCO)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(H)	C(CC[5]H)(CH3)(CCO)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(H)	122.9720	0.000	1	122.9720	0.000	1	121.5190	4.222	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(CHH)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(H)	C(CC[5]H)(CH3)(CHH)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(H)	120.0660	0.000	1	120.0660	0.000	1	121.5190	4.222	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:O-1:	C(CC[5]O)(CH3)(CCH)	C(CCC)(H)3	C(C[5]C[5,5]C[5])(CCC)(O)	C(CC[5]O)(CH3)(CCH)	C(CCC)(H)3	C(C[5]C[5,5]C[5])(CCC)(O)	112.6290	0.000	1	112.6290	0.000	1	115.2393	5.300	3	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:O-1:	C(CC[5]O)(CH3)(CCH)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(O)	C(CC[5]O)(CH3)(CCH)	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(O)	116.5445	0.616	2	116.5445	0.379	2	115.2393	5.300	3	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(CCH)	C(CCC)(H)3	C(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5a]H)(CH3)(CCH)	C(CCC)(H)3	C(C[5a]C[5a]O[5a])(CCC)(H)	122.2160	0.000	1	122.2160	0.000	1	123.9343	2.682	3	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(CCO)	C(CCC)(H)3	C(C[5a]C[5a]S[5a])(CCC)(H)	C(CC[5a]H)(CH3)(CCO)	C(CCC)(H)3	C(C[5a]C[5a]S[5a])(CCC)(H)	124.7935	0.967	2	124.7935	0.934	2	123.9343	2.682	3	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6,6]-3:C-3:H-1:	C(CC[6,6]H)(CH3)(CHH)	C(CCC)(H)3	C(C[6,6]C[4,6,6]C[6,6])(CCC)(H)	C(CC[6,6]H)(CH3)(CHH)	C(CCC)(H)3	C(C[6,6]C[4,6,6]C[6,6])(CCC)(H)	114.5320	0.000	1	114.5320	0.000	1	114.5320	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(CCH)	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(H)	C(CC[6]H)(CH3)(CCH)	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(H)	119.2115	0.036	2	119.2115	0.001	2	119.2115	0.001	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(CCC)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CH3)(CCC)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	123.0835	0.968	2	123.0835	0.937	2	124.7325	6.259	32	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(CCH)	C(CCC)(H)3	C(C[6a]C[6a,6a]C[6a])(CCC)(H)	C(CC[6a]H)(CH3)(CCH)	C(CCC)(H)3	C(C[6a]C[6a,6a]C[6a])(CCC)(H)	120.2675	0.063	2	120.2675	0.004	2	124.7325	6.259	32	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(CCH)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CH3)(CCH)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	124.2410	0.000	1	124.2410	0.000	1	124.7325	6.259	32	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	123.1181	3.421	7	123.1181	11.701	7	124.7325	6.259	32	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(CHN)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CH3)(CHN)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	125.9711	0.896	12	125.9711	0.803	12	124.7325	6.259	32	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(CNO)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CH3)(CNO)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	123.2145	1.112	2	123.2145	1.237	2	124.7325	6.259	32	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(COO)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CH3)(COO)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	126.7647	0.496	6	126.7647	0.246	6	124.7325	6.259	32	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CH3)(CCC)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CH3)(CCC)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	112.0140	0.000	1	112.0140	0.000	1	115.7080	5.254	11	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CH3)(CCH)	C(CCC)(H)3	C(C[6a]C[6a,6a]C[6a])(CCC)(O)	C(CC[6a]O)(CH3)(CCH)	C(CCC)(H)3	C(C[6a]C[6a,6a]C[6a])(CCC)(O)	115.1980	1.708	2	115.1980	2.919	2	115.7080	5.254	11	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CH3)(CCH)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CH3)(CCH)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	115.4947	0.456	3	115.4947	0.208	3	115.7080	5.254	11	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CH3)(CCN)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CH3)(CCN)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	112.5620	0.000	1	112.5620	0.000	1	115.7080	5.254	11	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CH3)(CHH)	C(CCC)(H)3	C(C[6a]C[6a,6a]2)(CCC)(O)	C(CC[6a]O)(CH3)(CHH)	C(CCC)(H)3	C(C[6a]C[6a,6a]2)(CCC)(O)	115.6630	0.000	1	115.6630	0.000	1	115.7080	5.254	11	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CH3)(CHN)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CH3)(CHN)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(O)	118.5563	0.579	3	118.5563	0.335	3	115.7080	5.254	11	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:H-1:	C(CC[6a]H)(CH3)(CHN)	C(CCC)(H)3	C(NPdC)(CCC)(H)	C(CC[6a]H)(CH3)(CHN)	C(CCC)(H)3	C(NPdC)(CCC)(H)	121.1330	0.000	1	121.1330	0.000	1	121.4060	0.149	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:H-1:	C(CC[6a]O)(CH3)(CHN)	C(CCC)(H)3	C(NC[6a]H)(CCC)(H)	C(CC[6a]O)(CH3)(CHN)	C(CCC)(H)3	C(NC[6a]H)(CCC)(H)	121.6790	0.000	1	121.6790	0.000	1	121.4060	0.149	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:O-1:	C(CN[5]O)(CH3)(CCC)	C(CCC)(H)3	C(N[5]C[5,6]C[5])(CCC)(O)	C(CN[5]O)(CH3)(CCC)	C(CCC)(H)3	C(N[5]C[5,6]C[5])(CCC)(O)	110.3460	0.000	1	110.3460	0.000	1	115.7664	9.512	9	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:O-1:	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(N[5]C[5]2)(CCC)(O)	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(N[5]C[5]2)(CCC)(O)	116.4440	2.480	8	116.4440	6.149	8	115.7664	9.512	9	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:O-1:	C(CN[5a]O)(CH3)(CHH)	C(CCC)(H)3	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	C(CN[5a]O)(CH3)(CHH)	C(CCC)(H)3	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	116.6360	0.000	1	116.6360	0.000	1	116.6360	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:O-1:	C(CN[6]O)(CH3)(CHH)	C(CCC)(H)3	C(N[6]C[6]2)(CCC)(O)	C(CN[6]O)(CH3)(CHH)	C(CCC)(H)3	C(N[6]C[6]2)(CCC)(O)	114.5980	0.000	1	114.5980	0.000	1	114.5980	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:I-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHI)(COO)	C(CCC)(H)2(I)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHI)(COO)	C(CCC)(H)2(I)	C(C[6a]C[6a]2)(CCC)(H)	127.1980	0.351	2	127.1980	0.123	2	127.1980	0.123	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	C-3:Cl-1:H-1:H-1:	C[6a]-3:C-3:Cl-1:	C(CC[6a]Cl)(CClHH)(NHS)	C(CCN)(Cl)(H)2	C(C[6a]C[6a]2)(CCN)(Cl)	C(CC[6a]Cl)(CClHH)(NHS)	C(CCN)(Cl)(H)2	C(C[6a]C[6a]2)(CCN)(Cl)	120.5930	0.000	1	120.5930	0.000	1	120.5930	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[4a]-3:C-3:H-1:	C(CC[4a]H)(CH3)(NHH)	C(CCN)(H)3	C(C[4a]C[4a]2)(CCN)(H)	C(CC[4a]H)(CH3)(NHH)	C(CCN)(H)3	C(C[4a]C[4a]2)(CCN)(H)	118.9180	0.000	1	118.9180	0.000	1	118.9180	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(NOO)	C(CCN)(H)3	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C(CC[5a]H)(CH3)(NOO)	C(CCN)(H)3	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	129.4520	0.127	2	129.4520	0.016	2	129.4665	0.084	4	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(NOO)	C(CCN)(H)3	C(C[5a]C[5a]O[5a])(CCN)(H)	C(CC[5a]H)(CH3)(NOO)	C(CCN)(H)3	C(C[5a]C[5a]O[5a])(CCN)(H)	129.8230	0.000	1	129.8230	0.000	1	129.4665	0.084	4	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(NOO)	C(CCN)(H)3	C(C[5a]C[5a]S[5a])(CCN)(H)	C(CC[5a]H)(CH3)(NOO)	C(CCN)(H)3	C(C[5a]C[5a]S[5a])(CCN)(H)	129.1390	0.000	1	129.1390	0.000	1	129.4665	0.084	4	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(NCC)	C(CCN)(H)3	C(C[6]C[5a,6]2)(CCN)(H)	C(CC[6]H)(CH3)(NCC)	C(CCN)(H)3	C(C[6]C[5a,6]2)(CCN)(H)	120.8720	0.000	2	120.8720	0.000	2	120.8720	0.000	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(NCC)	C(CCN)(H)3	C(C[6a]N[6a,6a]N[6a])(CCN)(H)	C(CC[6a]H)(CH3)(NCC)	C(CCN)(H)3	C(C[6a]N[6a,6a]N[6a])(CCN)(H)	123.0510	0.000	1	123.0510	0.000	1	128.7593	5.668	12	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(NCO)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6a]H)(CH3)(NCO)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(H)	126.4170	0.000	1	126.4170	0.000	1	128.7593	5.668	12	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(NOO)	C(CCN)(H)3	C(C[6a]C[6a,6a]C[6a])(CCN)(H)	C(CC[6a]H)(CH3)(NOO)	C(CCN)(H)3	C(C[6a]C[6a,6a]C[6a])(CCN)(H)	129.5730	0.000	1	129.5730	0.000	1	128.7593	5.668	12	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)(NOO)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6a]H)(CH3)(NOO)	C(CCN)(H)3	C(C[6a]C[6a]2)(CCN)(H)	129.5633	1.492	9	129.5633	2.225	9	128.7593	5.668	12	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCO)(H)	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCO)(H)	118.5553	0.383	3	118.5553	0.146	3	119.1117	9.517	19	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCO)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCO)(H)	117.7234	0.264	5	117.7234	0.070	5	119.1117	9.517	19	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5,6]N[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CC[6]C)(H)	C(C[5]C[5,6]N[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CC[6]C)(H)	124.0870	0.000	1	124.0870	0.000	1	119.1117	9.517	19	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5,6]N[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[6,6]H)(CC[5]C)(H)	C(C[5]C[5,6]N[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[6,6]H)(CC[5]C)(H)	124.0390	0.132	2	124.0390	0.017	2	119.1117	9.517	19	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCC)(H)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCC)(H)	116.2210	0.218	2	116.2210	0.047	2	119.1117	9.517	19	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCH)(H)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCH)(H)	115.7715	1.115	2	115.7715	1.243	2	119.1117	9.517	19	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]N[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCC)(H)	C(C[5]N[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCC)(H)	117.5770	0.000	1	117.5770	0.000	1	119.1117	9.517	19	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]N[5,6]P[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCC)(H)	C(C[5]N[5,6]P[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCC)(H)	117.7140	0.000	1	117.7140	0.000	1	119.1117	9.517	19	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]N[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCH)(H)	C(C[5]N[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCH)(H)	123.6995	0.357	2	123.6995	0.128	2	119.1117	9.517	19	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5a]-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	C(CC[5a]C)(F)3	C(CC[5a]C)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	C(CC[5a]C)(F)3	C(CC[5a]C)(CC[6a]O)(H)	117.6640	0.000	1	117.6640	0.000	1	118.2975	0.803	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5a]-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CF3)(CCH)	C(CC[5a]C)(F)3	C(CC[5a]C)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CF3)(CCH)	C(CC[5a]C)(F)3	C(CC[5a]C)(CC[6a]O)(H)	118.9310	0.000	1	118.9310	0.000	1	118.2975	0.803	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(COO)(H)	124.3560	0.000	1	124.3560	0.000	1	123.2368	4.038	4	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(CHN)(H)	C(C[5a]C[5a]2)(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(CHN)(H)	122.3090	0.000	1	122.3090	0.000	1	123.2368	4.038	4	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(CNO)(H)	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(CNO)(H)	120.9070	0.000	1	120.9070	0.000	1	123.2368	4.038	4	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(CN[6]O)(H)	C(C[5a]C[5a]O[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(CN[6]O)(H)	125.3750	0.000	1	125.3750	0.000	1	123.2368	4.038	4	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:H-1:	C(C[5a]C[5a,6a]2)(CH3)(CHN)	C(CC[5a]C)(H)3	C(CC[5a]C)(NCS)(H)	C(C[5a]C[5a,6a]2)(CH3)(CHN)	C(CC[5a]C)(H)3	C(CC[5a]C)(NCS)(H)	115.8500	0.000	1	115.8500	0.000	1	121.3160	59.754	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:H-1:	C(C[5a]C[5a]O[5a])(CH3)(CHN)	C(CC[5a]C)(H)3	C(CC[5a]C)(NOO)(H)	C(C[5a]C[5a]O[5a])(CH3)(CHN)	C(CC[5a]C)(H)3	C(CC[5a]C)(NOO)(H)	126.7820	0.000	1	126.7820	0.000	1	121.3160	59.754	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6]C[5,6]C[6])(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCH)(H)	C(C[6]C[5,6]C[6])(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCH)(H)	114.8470	0.000	1	114.8470	0.000	1	116.2310	3.831	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCH)(H)	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCH)(H)	117.6150	0.000	1	117.6150	0.000	1	116.2310	3.831	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CBrHH)(CCH)	C(CC[6a]C)(Br)(H)2	C(CC[6a]C)(CBrC)(H)	C(C[6a]C[6a]2)(CBrHH)(CCH)	C(CC[6a]C)(Br)(H)2	C(CC[6a]C)(CBrC)(H)	121.6190	0.000	1	121.6190	0.000	1	122.2835	0.883	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CBrHH)(CCH)	C(CC[6a]C)(Br)(H)2	C(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CBrHH)(CCH)	C(CC[6a]C)(Br)(H)2	C(CC[6a]C)(CCO)(H)	122.9480	0.000	1	122.9480	0.000	1	122.2835	0.883	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:Cl-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CClHH)(CCH)	C(CC[6a]C)(Cl)(H)2	C(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CClHH)(CCH)	C(CC[6a]C)(Cl)(H)2	C(CC[6a]C)(CCO)(H)	124.2130	0.000	1	124.2130	0.000	1	124.2130	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CF3)(CCH)	C(CC[6a]C)(F)3	C(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CF3)(CCH)	C(CC[6a]C)(F)3	C(CC[6a]C)(CCO)(H)	119.2850	0.000	1	119.2850	0.000	1	118.9980	0.165	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CF3)(CCH)	C(CC[6a]C)(F)3	C(CC[6a]C)(COO)(H)	C(C[6a]C[6a]2)(CF3)(CCH)	C(CC[6a]C)(F)3	C(CC[6a]C)(COO)(H)	118.7110	0.000	1	118.7110	0.000	1	118.9980	0.165	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:N-3:H-1:	C(C[6a]C[6a]2)(CF3)(CHN)	C(CC[6a]C)(F)3	C(CC[6a]C)(NOO)(H)	C(C[6a]C[6a]2)(CF3)(CHN)	C(CC[6a]C)(F)3	C(CC[6a]C)(NOO)(H)	116.1850	0.000	1	116.1850	0.000	1	116.1850	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CNO)(H)	C(C[6a]C[5a,6a]C[6a])(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CNO)(H)	124.0042	0.152	4	124.0042	0.023	4	121.3151	10.212	20	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCH)(H)	121.5640	1.351	2	121.5640	1.824	2	121.3151	10.212	20	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[5a]O)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[5a]O)(CC[6a]C)(H)	123.3280	0.000	1	123.3280	0.000	1	121.3151	10.212	20	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCC)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCC)(H)	117.9520	1.690	6	117.9520	2.855	6	121.3151	10.212	20	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCH)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCH)(H)	122.9590	0.000	1	122.9590	0.000	1	121.3151	10.212	20	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CC[6]C)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CC[6]C)(H)	119.4710	0.000	1	119.4710	0.000	1	121.3151	10.212	20	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CC[6a]N)(H)	121.6830	0.000	1	121.6830	0.000	1	121.3151	10.212	20	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CC[6a]O)(H)	119.1540	0.272	2	119.1540	0.074	2	121.3151	10.212	20	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)2(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)2(H)	126.7920	0.000	1	126.7920	0.000	1	121.3151	10.212	20	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]O[6a])(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCC)(H)	C(C[6a]C[6a]O[6a])(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCC)(H)	126.9050	0.000	1	126.9050	0.000	1	121.3151	10.212	20	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:H-1:	C(C[6a]C[6a]2)(CH3)(CHN)	C(CC[6a]C)(H)3	C(CC[6a]C)(NCC)(H)	C(C[6a]C[6a]2)(CH3)(CHN)	C(CC[6a]C)(H)3	C(CC[6a]C)(NCC)(H)	121.7937	3.836	3	121.7937	14.713	3	121.7937	14.713	3	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:F-1:	C(NC[6a]Al)(CF3)(CCF)	C(CCN)(F)3	C(CCN)2(F)	C(NC[6a]Al)(CF3)(CCF)	C(CCN)(F)3	C(CCN)2(F)	115.5440	0.058	2	115.5440	0.003	2	116.4918	2.451	29	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:F-1:	C(NC[6a]Cu)(CF3)(CCF)	C(CCN)(F)3	C(CCN)2(F)	C(NC[6a]Cu)(CF3)(CCF)	C(CCN)(F)3	C(CCN)2(F)	113.4928	0.555	4	113.4928	0.307	4	116.4918	2.451	29	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:F-1:	C(NC[6a]Zn)(CF3)(CCF)	C(CCN)(F)3	C(CCN)2(F)	C(NC[6a]Zn)(CF3)(CCF)	C(CCN)(F)3	C(CCN)2(F)	114.4760	0.448	2	114.4760	0.201	2	116.4918	2.451	29	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:F-1:	C(NCuH)(CF3)(CCF)	C(CCN)(F)3	C(CCN)2(F)	C(NCuH)(CF3)(CCF)	C(CCN)(F)3	C(CCN)2(F)	117.3452	0.562	21	117.3452	0.316	21	116.4918	2.451	29	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Co)(CF3)(CCH)	C(CCN)(F)3	C(CCN)(CCO)(H)	C(NC[6a]Co)(CF3)(CCH)	C(CCN)(F)3	C(CCN)(CCO)(H)	114.4725	0.050	2	114.4725	0.003	2	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Cu)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	C(NC[6a]Cu)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	114.7876	0.737	25	114.7876	0.543	25	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]H)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	C(NC[6a]H)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	118.1210	0.000	1	118.1210	0.000	1	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]H)(CF3)(CCH)	C(CCN)(F)3	C(CC[6a]O)(CCN)(H)	C(NC[6a]H)(CF3)(CCH)	C(CCN)(F)3	C(CC[6a]O)(CCN)(H)	116.3040	0.000	1	116.3040	0.000	1	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Ir)(CF3)(CCH)	C(CCN)(F)3	C(CCN)(CCO)(H)	C(NC[6a]Ir)(CF3)(CCH)	C(CCN)(F)3	C(CCN)(CCO)(H)	114.8510	0.000	1	114.8510	0.000	1	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Ir)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	C(NC[6a]Ir)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	113.7793	0.442	4	113.7793	0.195	4	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Ni)(CF3)(CCH)	C(CCN)(F)3	C(CCN)(CCO)(H)	C(NC[6a]Ni)(CF3)(CCH)	C(CCN)(F)3	C(CCN)(CCO)(H)	113.7795	0.107	2	113.7795	0.011	2	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Ni)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	C(NC[6a]Ni)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	115.2650	0.197	2	115.2650	0.039	2	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Ni)(CF3)(CCH)	C(CCN)(F)3	C(CC[6a]O)(CCN)(H)	C(NC[6a]Ni)(CF3)(CCH)	C(CCN)(F)3	C(CC[6a]O)(CCN)(H)	110.8550	0.000	1	110.8550	0.000	1	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Pd)(CF3)(CCH)	C(CCN)(F)3	C(CC[6a]O)(CCN)(H)	C(NC[6a]Pd)(CF3)(CCH)	C(CCN)(F)3	C(CC[6a]O)(CCN)(H)	113.3020	0.542	3	113.3020	0.294	3	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Rh)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	C(NC[6a]Rh)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	111.3855	0.553	4	111.3855	0.305	4	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Ru)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	C(NC[6a]Ru)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	114.0469	0.493	12	114.0469	0.243	12	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Zn)(CF3)(CCH)	C(CCN)(F)3	C(CCN)(CCO)(H)	C(NC[6a]Zn)(CF3)(CCH)	C(CCN)(F)3	C(CCN)(CCO)(H)	113.5666	0.619	9	113.5666	0.383	9	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Zn)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	C(NC[6a]Zn)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	114.1990	1.062	6	114.1990	1.129	6	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NC[6a]Zn)(CF3)(CCH)	C(CCN)(F)3	C(CC[6a]O)(CCN)(H)	C(NC[6a]Zn)(CF3)(CCH)	C(CCN)(F)3	C(CC[6a]O)(CCN)(H)	115.1120	0.126	2	115.1120	0.016	2	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(NZnC)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	C(NZnC)(CF3)(CCH)	C(CCN)(F)3	C(CCN)2(H)	114.1255	0.438	2	114.1255	0.192	2	114.1786	1.446	77	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NAlC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NAlC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	116.7430	0.346	3	116.7430	0.120	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NAlC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NAlC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.1521	2.766	10	115.1521	7.650	10	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[5]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[5]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	121.0755	1.391	4	121.0755	1.936	4	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[5]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[5]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	114.2242	0.308	4	114.2242	0.095	4	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[5a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(COO)(H)	C(NC[5a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(COO)(H)	120.2685	0.059	2	120.2685	0.003	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[5a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[5a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	122.0070	0.000	1	122.0070	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[5a]H)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NC[5a]H)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	121.1910	0.000	1	121.1910	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]Co)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6]Co)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.3100	0.000	1	115.3100	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]Eu)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6]Eu)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.9850	0.000	1	115.9850	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]Fe)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6]Fe)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	117.1400	0.858	2	117.1400	0.737	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	119.3255	1.179	2	119.3255	1.389	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]Ir)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6]Ir)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	113.1255	0.063	2	113.1255	0.004	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.2460	0.000	1	115.2460	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]Sn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6]Sn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.0170	0.000	1	116.0170	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]Ti)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6]Ti)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	117.4845	0.569	4	117.4845	0.323	4	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]V)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6]V)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.5042	0.427	23	116.5042	0.183	23	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]Zn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6]Zn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.9020	0.109	2	115.9020	0.012	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6]Zr)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6]Zr)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.6925	0.151	2	116.6925	0.023	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Al)(CH3)(CCH)	C(CCN)(H)3	C(CAlC)(CCN)(H)	C(NC[6a]Al)(CH3)(CCH)	C(CCN)(H)3	C(CAlC)(CCN)(H)	122.1710	0.000	1	122.1710	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Al)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Al)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.9090	0.278	4	115.9090	0.078	4	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Al)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Al)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.9232	0.910	224	116.9232	0.829	224	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Au)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Au)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.9640	0.331	2	115.9640	0.110	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]B)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]B)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	124.7600	0.000	2	124.7600	0.000	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Be)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Be)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	118.2139	0.686	18	118.2139	0.470	18	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ca)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Ca)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	114.4347	0.571	11	114.4347	0.326	11	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Cd)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Cd)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.0200	0.530	6	116.0200	0.281	6	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Co)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Co)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.6359	0.856	18	116.6359	0.733	18	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Co)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NC[6a]Co)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	116.7410	0.739	5	116.7410	0.546	5	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Cr)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Cr)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	116.2580	0.000	1	116.2580	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Cr)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Cr)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.2375	0.949	123	116.2375	0.901	123	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Cr)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NC[6a]Cr)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	116.0257	1.277	3	116.0257	1.630	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Cu)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Cu)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.6608	2.321	17	115.6608	5.388	17	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Cu)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Cu)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.8739	0.793	117	116.8739	0.628	117	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Cu)(CH3)(CCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	C(NC[6a]Cu)(CH3)(CCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	116.0427	0.970	4	116.0427	0.941	4	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Eu)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Eu)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.0190	0.000	1	115.0190	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Fe)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Fe)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	116.7630	0.000	1	116.7630	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Fe)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Fe)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.3702	0.872	100	116.3702	0.760	100	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	120.1923	0.925	37	120.1923	0.856	37	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(COO)(H)	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(COO)(H)	120.6283	0.204	3	120.6283	0.042	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	121.2017	3.314	13	121.2017	10.982	13	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	119.9296	1.155	8	119.9296	1.333	8	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CC[5a]O)(CCN)(H)	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CC[5a]O)(CCN)(H)	119.5824	0.697	5	119.5824	0.485	5	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]N)(CCN)(H)	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]N)(CCN)(H)	126.0430	1.027	2	126.0430	1.054	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NC[6a]H)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	119.8669	0.554	7	119.8669	0.307	7	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ir)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Ir)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	116.3375	0.693	11	116.3375	0.480	11	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ir)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Ir)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.6075	1.326	10	115.6075	1.757	10	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Li)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Li)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.2095	0.682	2	115.2095	0.466	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Li)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Li)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.8360	0.529	5	115.8360	0.280	5	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Mg)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Mg)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.9017	0.658	3	115.9017	0.434	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Mg)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Mg)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.6870	0.771	239	115.6870	0.594	239	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Mn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Mn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.8616	0.866	14	115.8616	0.750	14	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Mo)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Mo)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.9587	0.837	18	115.9587	0.700	18	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Nb)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Nb)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	123.4660	0.000	1	123.4660	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	114.4897	1.078	3	114.4897	1.161	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.6153	0.958	71	116.6153	0.917	71	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	C(NC[6a]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	115.6458	0.407	5	115.6458	0.166	5	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NC[6a]Ni)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	115.0635	0.540	6	115.0635	0.292	6	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Os)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Os)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	117.4260	0.571	2	117.4260	0.326	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Pb)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Pb)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.7596	1.149	49	115.7596	1.320	49	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Pd)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Pd)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	114.4597	1.090	11	114.4597	1.188	11	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Pd)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Pd)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.4773	0.850	39	116.4773	0.723	39	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Pt)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Pt)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	114.5110	0.000	1	114.5110	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Pt)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Pt)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.7191	1.315	7	115.7191	1.729	7	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Re)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Re)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.5696	1.067	8	115.5696	1.139	8	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Re)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Re)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.1492	0.633	25	116.1492	0.400	25	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Re)(CH3)(CCH)	C(CCN)(H)3	C(CReC)(CCN)(H)	C(NC[6a]Re)(CH3)(CCH)	C(CCN)(H)3	C(CReC)(CCN)(H)	118.5740	0.000	1	118.5740	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Rh)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Rh)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.4430	1.131	2	115.4430	1.280	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Rh)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Rh)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.0461	0.979	34	115.0461	0.958	34	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ru)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Ru)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.8490	0.584	3	115.8490	0.341	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ru)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCS)(H)	C(NC[6a]Ru)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCS)(H)	114.8420	0.000	1	114.8420	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ru)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Ru)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.5945	0.777	23	116.5945	0.603	23	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Ru)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NC[6a]Ru)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	115.2550	0.000	1	115.2550	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Si)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Si)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	124.2330	0.000	1	124.2330	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Sn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Sn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.4336	0.669	57	116.4336	0.448	57	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]V)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]V)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.8563	0.209	3	116.8563	0.044	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Zn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NC[6a]Zn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.7629	0.618	12	115.7629	0.382	12	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Zn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Zn)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.0433	0.849	110	116.0433	0.721	110	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCaC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NCaC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	114.4200	0.000	1	114.4200	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCaN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NCaN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.3942	0.427	4	115.3942	0.182	4	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCoC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NCoC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	117.1136	0.434	10	117.1136	0.188	10	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCoC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NCoC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	115.9103	0.894	7	115.9103	0.799	7	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCoH)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]N)(CCN)(H)	C(NCoH)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]N)(CCN)(H)	118.9320	0.672	3	118.9320	0.451	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCrC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NCrC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.1407	0.701	3	116.1407	0.492	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCuC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NCuC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.6810	0.973	2	115.6810	0.947	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCuC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NCuC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.5476	1.131	53	115.5476	1.279	53	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCuC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]N)(CCN)(H)	C(NCuC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]N)(CCN)(H)	115.5323	0.251	3	115.5323	0.063	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCuC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NCuC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	115.9565	0.812	8	115.9565	0.659	8	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NCuN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NCuN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	117.6080	0.318	2	117.6080	0.101	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NFeC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NFeC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	116.7654	1.232	13	116.7654	1.518	13	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NFeC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NFeC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.9664	0.870	29	116.9664	0.757	29	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NFeN)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NFeN)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	118.0105	0.569	2	118.0105	0.324	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NLiC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NLiC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	115.5493	0.238	4	115.5493	0.057	4	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NMgC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NMgC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	116.3980	0.000	1	116.3980	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NMgC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NMgC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	114.9904	0.677	11	114.9904	0.459	11	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NMgN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NMgN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.4940	0.000	1	116.4940	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NMnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NMnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	116.8674	0.558	8	116.8674	0.311	8	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NMnC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NMnC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	116.3450	0.485	2	116.3450	0.235	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NMoN)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NMoN)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	118.7587	0.763	3	118.7587	0.582	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NN[5]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NN[5]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	122.5765	0.491	2	122.5765	0.242	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NN[5a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(COO)(H)	C(NN[5a]H)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(COO)(H)	120.9870	0.000	1	120.9870	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NNb[3,3]C[6a])(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NNb[3,3]C[6a])(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	123.0430	0.000	1	123.0430	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NNb[5x3]C[6a])(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NNb[5x3]C[6a])(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	124.1070	0.000	1	124.1070	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	117.0397	0.640	8	117.0397	0.410	8	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(COO)(H)	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(COO)(H)	116.9735	0.385	2	116.9735	0.149	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	117.5740	0.799	2	117.5740	0.638	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	116.9730	0.586	3	116.9730	0.343	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]N)(CCN)(H)	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]N)(CCN)(H)	115.5302	0.337	4	115.5302	0.114	4	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NNiC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	115.1594	0.891	5	115.1594	0.794	5	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NNiN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NNiN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	117.5240	0.000	1	117.5240	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NNiN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NNiN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	119.1225	1.003	2	119.1225	1.007	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NPdC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NPdC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	116.4830	0.000	1	116.4830	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NPdC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NPdC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.3238	1.145	5	116.3238	1.312	5	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NPdN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NPdN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	118.4810	0.696	2	118.4810	0.484	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NReC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NReC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.5877	1.523	4	115.5877	2.318	4	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NRuH)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NRuH)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	119.1180	0.000	1	119.1180	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NSnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NSnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	114.7225	1.042	2	114.7225	1.085	2	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NSnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NSnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.0075	0.867	12	116.0075	0.752	12	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NSnN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NSnN)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	119.0380	0.000	1	119.0380	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NTeO)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]Te)(CCN)(H)	C(NTeO)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]Te)(CCN)(H)	122.6040	0.311	3	122.6040	0.097	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NZnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(NZnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	115.5141	0.764	19	115.5141	0.583	19	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NZnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(COO)(H)	C(NZnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)(COO)(H)	114.9383	0.271	4	114.9383	0.073	4	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NZnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NZnC)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.0876	0.867	21	116.0876	0.751	21	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NZnC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NZnC)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	115.7630	0.728	3	115.7630	0.531	3	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NZnN)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(NZnN)(CH3)(CCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	117.6150	0.000	1	117.6150	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NZrH)(CH3)(CCH)	C(CCN)(H)3	C(CCC)(CCN)(H)	C(NZrH)(CH3)(CCH)	C(CCN)(H)3	C(CCC)(CCN)(H)	115.6030	0.000	1	115.6030	0.000	1	116.4760	2.414	1859	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-1:	C(NC[6a]Ru)(CH3)(CCO)	C(CCN)(H)3	C(CCN)2(O)	C(NC[6a]Ru)(CH3)(CCO)	C(CCN)(H)3	C(CCN)2(O)	115.7995	1.272	2	115.7995	1.618	2	116.5020	1.290	4	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-1:	C(NRuH)(CH3)(CCO)	C(CCN)(H)3	C(CCN)2(O)	C(NRuH)(CH3)(CCO)	C(CCN)(H)3	C(CCN)2(O)	117.2045	0.528	2	117.2045	0.279	2	116.5020	1.290	4	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:H-1:	C(NC[6a]Ni)(CH3)(CHN)	C(CCN)(H)3	C(NC[6a]Ni)(CCN)(H)	C(NC[6a]Ni)(CH3)(CHN)	C(CCN)(H)3	C(NC[6a]Ni)(CCN)(H)	121.5405	0.245	2	121.5405	0.060	2	121.5405	0.060	2	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(NNiO)(CH3)(CNO)	C(CCN)(H)3	C(NNiC)(CCN)(O)	C(NNiO)(CH3)(CNO)	C(CCN)(H)3	C(NNiC)(CCN)(O)	122.6078	0.642	9	122.6078	0.412	9	122.5649	0.385	10	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(NNiO)(CH3)(CNO)	C(CCN)(H)3	C(NNiN)(CCN)(O)	C(NNiO)(CH3)(CNO)	C(CCN)(H)3	C(NNiN)(CCN)(O)	122.1790	0.000	1	122.1790	0.000	1	122.5649	0.385	10	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	N[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(N[5]C[5]2)(CH3)(CCH)	C(CN[5]C)(H)3	C(CN[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(CCH)	C(CN[5]C)(H)3	C(CN[5]C)(COO)(H)	127.1780	0.000	1	127.1780	0.000	1	127.1780	0.000	1	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OBa2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	C(OBa2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	117.2570	0.000	1	117.2570	0.000	1	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OBaCo)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	C(OBaCo)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	119.8510	0.000	1	119.8510	0.000	1	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OCdNi)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	C(OCdNi)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	120.4120	0.641	2	120.4120	0.410	2	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OCo2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OCo2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	119.7117	0.323	3	119.7117	0.104	3	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OCo2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	C(OCo2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	119.5552	0.647	5	119.5552	0.418	5	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OCoLi)(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(OCoLi)(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	119.5070	0.000	1	119.5070	0.000	1	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OCoLi)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OCoLi)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	119.9055	0.139	2	119.9055	0.019	2	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OFe2)(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(OFe2)(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	120.0350	0.000	1	120.0350	0.000	1	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OFeLi)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OFeLi)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	120.0935	0.138	2	120.0935	0.019	2	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OLi2)(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(OLi2)(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	118.8475	0.183	2	118.8475	0.034	2	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OLiMg)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OLiMg)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	120.1910	0.146	2	120.1910	0.021	2	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OLiNi)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OLiNi)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	119.7045	0.241	2	119.7045	0.058	2	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OMg2)(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(OMg2)(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	121.4545	0.780	2	121.4545	0.608	2	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OMg2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OMg2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	119.6453	0.389	3	119.6453	0.152	3	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OMg2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	C(OMg2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	118.5475	0.101	2	118.5475	0.010	2	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(ONi2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(ONi2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	120.0000	0.305	3	120.0000	0.093	3	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(ONi2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	C(ONi2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	118.2463	0.183	3	118.2463	0.033	3	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(ORu2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	C(ORu2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	118.7180	0.000	1	118.7180	0.000	1	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OZn2)(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(OZn2)(CH3)(CCH)	C(CCO)(H)3	C(CCN)(CCO)(H)	120.7551	1.297	8	120.7551	1.681	8	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OZn2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OZn2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	119.5677	0.349	3	119.5677	0.122	3	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:1:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OZn2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	C(OZn2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)2(H)	120.2280	0.000	1	120.2280	0.000	1	119.7848	1.030	50	116.8887	6.315	2222	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	B-3:C-4:C-3:	C-3:H-1:H-1:H-1:	B-3:C-3:C-2:	C(BC[5]N)(CH3)(CBC)	C(CBC)(H)3	C(BC[5]N)(CBC)(CC)	C(BC[5]N)(CH3)(CBC)	C(CBC)(H)3	C(BC[5]N)(CBC)(CC)	122.3220	0.000	1	122.3220	0.000	1	122.3220	0.000	1	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-2:	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(CCC)(CCH)(OC)	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(CCC)(CCH)(OC)	117.5060	0.000	1	117.5060	0.000	1	116.3425	2.707	2	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-2:	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(CCC)(CHH)(OS)	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(CCC)(CHH)(OS)	115.1790	0.000	1	115.1790	0.000	1	116.3425	2.707	2	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:O-2:	C(CIrH)(CH3)(CNO)	C(CCC)(H)3	C(CCC)(NCH)(OIr)	C(CIrH)(CH3)(CNO)	C(CCC)(H)3	C(CCC)(NCH)(OIr)	122.4110	0.000	1	122.4110	0.000	1	122.4110	0.000	1	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:O-2:	C(CC[6]O)(CH3)(CCC)	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(OH)	C(CC[6]O)(CH3)(CCC)	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(OH)	114.6175	1.438	2	114.6175	2.067	2	114.6175	2.067	2	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:O-2:	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(N[5]C[5]2)(CCC)(OSi)	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(N[5]C[5]2)(CCC)(OSi)	120.7300	0.000	1	120.7300	0.000	1	120.7300	0.000	1	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-2:	C(C[6a]C[6a]N[6a])(CH3)(CCO)	C(CC[6a]C)(H)3	C(CC[6a]C)(CC[6a]O)(OC)	C(C[6a]C[6a]N[6a])(CH3)(CCO)	C(CC[6a]C)(H)3	C(CC[6a]C)(CC[6a]O)(OC)	122.5870	0.000	1	122.5870	0.000	1	122.5870	0.000	1	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:S-2:	C(C[6a]C[6a]2)(CH3)(CCS)	C(CC[6a]C)(H)3	C(CC[6a]C)(CN[5]O)(SC[6a])	C(C[6a]C[6a]2)(CH3)(CCS)	C(CC[6a]C)(H)3	C(CC[6a]C)(CN[5]O)(SC[6a])	122.2290	0.000	1	122.2290	0.000	1	122.2290	0.000	1	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(CN)	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(CN)	120.6484	0.636	7	120.6484	0.405	7	119.2247	3.794	12	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(NC[6a]Ni)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)(CN)	C(NC[6a]Ni)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)(CN)	116.2015	1.078	2	116.2015	1.163	2	119.2247	3.794	12	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(NIrH)(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(CN)	C(NIrH)(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(CN)	118.2200	0.081	2	118.2200	0.006	2	119.2247	3.794	12	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(NZnH)(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(CN)	C(NZnH)(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(CN)	117.3140	0.000	1	117.3140	0.000	1	119.2247	3.794	12	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-2:	C(NNiO)(CH3)(CNO)	C(CCN)(H)3	C(NNiC)(CCN)(OLi)	C(NNiO)(CH3)(CNO)	C(CCN)(H)3	C(NNiC)(CCN)(OLi)	121.6010	0.000	1	121.6010	0.000	1	121.6010	0.000	1	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	O-3:C-3:N-2:	C(NFeO)(CH3)(CNO)	C(CCN)(H)3	C(OFe2)(CCN)(NN)	C(NFeO)(CH3)(CNO)	C(CCN)(H)3	C(OFe2)(CCN)(NN)	122.4725	0.026	2	122.4725	0.001	2	122.0373	1.008	4	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:2:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	O-3:C-3:N-2:	C(NNiO)(CH3)(CNO)	C(CCN)(H)3	C(ONi2)(CCN)(NN)	C(NNiO)(CH3)(CNO)	C(CCN)(H)3	C(ONi2)(CCN)(NN)	121.6020	1.505	2	121.6020	2.264	2	122.0373	1.008	4	119.7171	7.277	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CBrHH)(CCC)	C(CCC)(Br)(H)2	C(C[6a]C[6a]2)2(CCC)	C(CC[6a]2)(CBrHH)(CCC)	C(CCC)(Br)(H)2	C(C[6a]C[6a]2)2(CCC)	118.5700	1.530	2	118.5700	2.341	2	118.5700	2.341	2	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CC[6a]H)(CH3)(CCC)	C(CCC)(H)3	C(CCC)(CCH)(COO)	C(CC[6a]H)(CH3)(CCC)	C(CCC)(H)3	C(CCC)(CCH)(COO)	117.3315	0.042	2	117.3315	0.002	2	117.6930	5.645	4	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CIrC)(CH3)(CCC)	C(CCC)(H)3	C(CCC)2(COO)	C(CIrC)(CH3)(CCC)	C(CCC)(H)3	C(CCC)2(COO)	115.1900	0.000	1	115.1900	0.000	1	117.6930	5.645	4	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CIrC)(CH3)(CCC)	C(CCC)(H)3	C(CIrC)(CCC)(COO)	C(CIrC)(CH3)(CCC)	C(CCC)(H)3	C(CIrC)(CCC)(COO)	120.9190	0.000	1	120.9190	0.000	1	117.6930	5.645	4	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:N-3:	C(CC[6a]O)(CH3)(CCN)	C(CCC)(H)3	C(CCC)(COO)(NCH)	C(CC[6a]O)(CH3)(CCN)	C(CCC)(H)3	C(CCC)(COO)(NCH)	126.7830	0.000	1	126.7830	0.000	1	123.8030	17.761	2	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:N-3:	C(CSiC)(CH3)(CCN)	C(CCC)(H)3	C(COsH)(CCC)(NOO)	C(CSiC)(CH3)(CCN)	C(CCC)(H)3	C(COsH)(CCC)(NOO)	120.8230	0.000	1	120.8230	0.000	1	123.8030	17.761	2	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(CCC)	C(CCC)(H)3	C(C[6a]C[6a]2)(CC[6a]B)(CCC)	C(CC[6a]C)(CH3)(CCC)	C(CCC)(H)3	C(C[6a]C[6a]2)(CC[6a]B)(CCC)	116.4050	0.280	2	116.4050	0.078	2	118.9538	5.227	6	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(CCH)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(CNO)	C(CC[6a]C)(CH3)(CCH)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(CNO)	120.9070	0.720	3	120.9070	0.518	3	118.9538	5.227	6	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(CHH)	C(CCC)(H)3	C(C[6a]C[6a]2)(CP[6]H)(CCC)	C(CC[6a]C)(CH3)(CHH)	C(CCC)(H)3	C(C[6a]C[6a]2)(CP[6]H)(CCC)	118.1920	0.000	1	118.1920	0.000	1	118.9538	5.227	6	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:C-3:	C(CN[6]C)(CH3)(CCC)	C(CCC)(H)3	C(N[6]C[6,6a]2)(CCC)2	C(CN[6]C)(CH3)(CCC)	C(CCC)(H)3	C(N[6]C[6,6a]2)(CCC)2	117.9110	0.000	1	117.9110	0.000	1	117.9110	0.000	1	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:C-3:	C(CN[5]C)(CH3)(NCH)	C(CCN)(H)3	C(N[5]C[5]2)(CCN)2	C(CN[5]C)(CH3)(NCH)	C(CCN)(H)3	C(N[5]C[5]2)(CCN)2	117.1310	0.000	1	117.1310	0.000	1	117.1310	0.000	1	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:C-3:	C(CN[5a]C)(CH3)(NCH)	C(CCN)(H)3	C(N[5a]C[5a,6a]N[5a])(CCN)(COO)	C(CN[5a]C)(CH3)(NCH)	C(CCN)(H)3	C(N[5a]C[5a,6a]N[5a])(CCN)(COO)	121.1590	0.000	1	121.1590	0.000	1	121.1590	0.000	1	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CH3)(CCC)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCC)(CCH)	C(C[6a]C[6a]2)(CH3)(CCC)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCC)(CCH)	124.7255	0.944	2	124.7255	0.891	2	124.7255	0.891	2	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6]Ni)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)(CHN)	C(NC[6]Ni)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)(CHN)	117.6783	1.650	4	117.6783	2.723	4	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CCC)(CCN)2	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CCC)(CCN)2	120.7610	0.794	4	120.7610	0.630	4	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)2	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)2	121.6280	0.471	2	121.6280	0.222	2	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(COO)2	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(COO)2	121.4430	0.000	1	121.4430	0.000	1	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CC[6a]O)(CCN)2	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CC[6a]O)(CCN)2	121.3132	0.663	4	121.3132	0.440	4	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a]Ni)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)2	C(NC[6a]Ni)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)2	117.2180	0.000	1	117.2180	0.000	1	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a]Ni)(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(COO)	C(NC[6a]Ni)(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(COO)	117.8495	0.428	4	117.8495	0.183	4	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a]Ru)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)2	C(NC[6a]Ru)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)2	118.6460	0.987	2	118.6460	0.974	2	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NIrH)(CH3)(CCC)	C(CCN)(H)3	C(CIrC)(CCN)(COO)	C(NIrH)(CH3)(CCC)	C(CCN)(H)3	C(CIrC)(CCN)(COO)	123.9500	0.000	1	123.9500	0.000	1	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NNiC)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)(CHN)	C(NNiC)(CH3)(CCC)	C(CCN)(H)3	C(CCN)(CCO)(CHN)	119.6065	0.589	2	119.6065	0.347	2	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(NNiC)(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(CHN)	C(NNiC)(CH3)(CCC)	C(CCN)(H)3	C(CCN)2(CHN)	119.9286	0.150	5	119.9286	0.022	5	119.7474	3.298	30	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:C-3:	C(NC[6a]Al)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Al)(CCN)(CHH)	C(NC[6a]Al)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Al)(CCN)(CHH)	120.9330	0.000	1	120.9330	0.000	1	121.4327	2.206	4	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:C-3:	C(NC[6a]Cu)(CH3)(CCN)	C(CCN)(H)3	C(NCuO)(CCN)2	C(NC[6a]Cu)(CH3)(CCN)	C(CCN)(H)3	C(NCuO)(CCN)2	119.6280	0.000	1	119.6280	0.000	1	121.4327	2.206	4	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:C-3:	C(NC[6a]Pt)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Pt)(CCH)(CCN)	C(NC[6a]Pt)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Pt)(CCH)(CCN)	122.5850	0.675	2	122.5850	0.455	2	121.4327	2.206	4	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:N-3:C-3:	C(NNiO)(CH3)(CNN)	C(CCN)(H)3	C(NC[6a]H)(NNiO)(CCN)	C(NNiO)(CH3)(CNN)	C(CCN)(H)3	C(NC[6a]H)(NNiO)(CCN)	126.3855	0.614	2	126.3855	0.378	2	126.3855	0.378	2	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	O-3:C-3:C-3:	C(NC[6a]Zn)(CH3)(CCO)	C(CCN)(H)3	C(OZn2)(CCH)(CCN)	C(NC[6a]Zn)(CH3)(CCO)	C(CCN)(H)3	C(OZn2)(CCH)(CCN)	120.8020	0.000	1	120.8020	0.000	1	120.8020	0.000	1	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	P-3:C-3:C-3:	C(NC[6a]Al)(CH3)(CCP)	C(CCN)(H)3	C(PC[6a]2)(CCN)2	C(NC[6a]Al)(CH3)(CCP)	C(CCN)(H)3	C(PC[6a]2)(CCN)2	118.5110	1.015	2	118.5110	1.031	2	119.7857	5.390	3	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	P-3:C-3:C-3:	C(NC[6a]H)(CH3)(CCP)	C(CCN)(H)3	C(PC[6a]2)(CCN)2	C(NC[6a]H)(CH3)(CCP)	C(CCN)(H)3	C(PC[6a]2)(CCN)2	122.3350	0.000	1	122.3350	0.000	1	119.7857	5.390	3	120.1013	6.704	59	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[5]-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2)(CBrHH)(CCH)	C(CC[5]C)(Br)(H)2	C(CC[5]C)(CCHH)(H)	C(C[5]C[5]2)(CBrHH)(CCH)	C(CC[5]C)(Br)(H)2	C(CC[5]C)(CCHH)(H)	119.9120	0.000	1	119.9120	0.000	1	119.9120	0.000	1	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CH3)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CH3)(H)	123.1720	0.000	1	123.1720	0.000	1	122.9080	0.139	2	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CH3)(H)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CH3)(H)	122.6440	0.000	1	122.6440	0.000	1	122.9080	0.139	2	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C(C[5]C[5]2)(CH3)(CCO)	C(CC[5]C)(H)3	C(CC[5]C)(CCHH)(O)	C(C[5]C[5]2)(CH3)(CCO)	C(CC[5]C)(H)3	C(CC[5]C)(CCHH)(O)	114.9720	0.000	1	114.9720	0.000	1	114.9720	0.000	1	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]2)(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(CHHN)(H)	C(C[5a]C[5a,6a]2)(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(CHHN)(H)	120.1495	1.092	2	120.1495	1.194	2	119.5950	0.836	4	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(CHHN)(H)	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C(CC[5a]C)(H)3	C(CC[5a]C)(CHHN)(H)	119.0405	0.292	2	119.0405	0.085	2	119.5950	0.836	4	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCHH)(H)	C(C[6]C[6]2)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCHH)(H)	119.4700	0.000	1	119.4700	0.000	1	119.4700	0.000	1	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C(C[6]C[6]N[6])(CH3)(CCO)	C(CC[6]C)(H)3	C(CC[6]C)(CH3)(O)	C(C[6]C[6]N[6])(CH3)(CCO)	C(CC[6]C)(H)3	C(CC[6]C)(CH3)(O)	113.8620	0.000	1	113.8620	0.000	1	116.4583	5.106	3	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:O-1:	C(C[6]C[6]O[6])(CH3)(CCO)	C(CC[6]C)(H)3	C(CC[6]C)(CCHH)(O)	C(C[6]C[6]O[6])(CH3)(CCO)	C(CC[6]C)(H)3	C(CC[6]C)(CCHH)(O)	117.7565	0.317	2	117.7565	0.101	2	116.4583	5.106	3	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[5,6a]C[6a])(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCHH)(H)	C(C[6a]C[5,6a]C[6a])(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCHH)(H)	121.8910	0.000	1	121.8910	0.000	1	123.3597	1.695	6	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCHS)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CCHS)(H)	123.5790	0.205	3	123.5790	0.042	3	123.3597	1.695	6	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CH3)(H)	125.4620	0.000	1	125.4620	0.000	1	123.3597	1.695	6	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CH3)(CCH)	C(CC[6a]C)(H)3	C(CC[6a]C)(CHHN)(H)	122.0680	0.000	1	122.0680	0.000	1	123.3597	1.695	6	120.4491	9.776	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	B-3:C-4:C-3:	C-3:H-1:H-1:H-1:	B-3:C-4:C-3:	C(BC[6]N)(CH3)(CBC)	C(CBC)(H)3	C(BC[6]N)(CH3)(CBC)	C(BC[6]N)(CH3)(CBC)	C(CBC)(H)3	C(BC[6]N)(CH3)(CBC)	122.8085	0.234	2	122.8085	0.055	2	122.8085	0.055	2	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C-3:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-3:C-4:C-3:	C(CC[6a]2)(CBrHH)(CCC)	C(CCC)(Br)(H)2	C(CC[6a]2)(CBrHH)(CCC)	C(CC[6a]2)(CBrHH)(CCC)	C(CCC)(Br)(H)2	C(CC[6a]2)(CBrHH)(CCC)	115.7870	2.230	2	115.7870	4.974	2	115.7870	4.974	2	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CC[6]O)(CH3)(CCC)	C(CCC)(H)3	C(CN[5]O)(CH3)(CCC)	C(CC[6]O)(CH3)(CCC)	C(CCC)(H)3	C(CN[5]O)(CH3)(CCC)	120.0270	0.000	1	120.0270	0.000	1	118.4911	3.517	18	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CC[6a]C)(CH3)(CCC)	C(CCC)(H)3	C(CC[6a]C)(CH3)(CCC)	C(CC[6a]C)(CH3)(CCC)	C(CCC)(H)3	C(CC[6a]C)(CH3)(CCC)	119.8165	0.981	2	119.8165	0.962	2	118.4911	3.517	18	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CCoC)(CH3)(CCC)	C(CCC)(H)3	C(CCoC)(CH3)(CCC)	C(CCoC)(CH3)(CCC)	C(CCC)(H)3	C(CCoC)(CH3)(CCC)	121.5650	0.481	2	121.5650	0.231	2	118.4911	3.517	18	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CCrC)(CH3)(CCC)	C(CCC)(H)3	C(CCrC)(CH3)(CCC)	C(CCrC)(CH3)(CCC)	C(CCC)(H)3	C(CCrC)(CH3)(CCC)	118.7918	0.870	6	118.7918	0.758	6	118.4911	3.517	18	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CN[5]O)(CH3)(CCC)	C(CCC)(H)3	C(CC[6]O)(CH3)(CCC)	C(CN[5]O)(CH3)(CCC)	C(CCC)(H)3	C(CC[6]O)(CH3)(CCC)	118.9590	0.000	1	118.9590	0.000	1	118.4911	3.517	18	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CZnC)(CH3)(CCC)	C(CCC)(H)3	C(CZnC)(CH3)(CCC)	C(CZnC)(CH3)(CCC)	C(CCC)(H)3	C(CZnC)(CH3)(CCC)	116.3898	0.746	6	116.3898	0.557	6	118.4911	3.517	18	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]C)(CH3)(CCH)	C(CCC)(H)3	C(C[5]C[5]S[5])(CC3)(CCC)	C(CC[5]C)(CH3)(CCH)	C(CCC)(H)3	C(C[5]C[5]S[5])(CC3)(CCC)	116.0920	0.000	1	116.0920	0.000	1	116.0920	0.000	1	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5]-3:C-4:C-3:	C(CN[5]C)(CH3)(CCH)	C(CCC)(H)3	C(N[5]C[5]2)(CC[6a]CH)(CCC)	C(CN[5]C)(CH3)(CCH)	C(CCC)(H)3	C(N[5]C[5]2)(CC[6a]CH)(CCC)	122.8410	0.000	1	122.8410	0.000	1	122.8410	0.000	1	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C-3:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6a]-3:P[6]-4:C-3:	C(CC[6a]P[6])(CH3)(NHS)	C(CCN)(H)3	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCN)	C(CC[6a]P[6])(CH3)(NHS)	C(CCN)(H)3	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCN)	122.7320	0.000	1	122.7320	0.000	1	122.7320	0.000	1	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CH3)(CCC)	C(CC[6a]C)(H)3	C(CC[6a]C)(CHHN)(CCH)	C(C[6a]C[6a]2)(CH3)(CCC)	C(CC[6a]C)(H)3	C(CC[6a]C)(CHHN)(CCH)	124.1520	0.000	1	124.1520	0.000	1	124.1520	0.000	1	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:F-1:F-1:F-1:	N-3:C-4:C-3:	C(NC[6a]Pt)(CF3)(CCN)	C(CCN)(F)3	C(NC[6a]Pt)(CF3)(CCN)	C(NC[6a]Pt)(CF3)(CCN)	C(CCN)(F)3	C(NC[6a]Pt)(CF3)(CCN)	122.5210	1.116	2	122.5210	1.245	2	122.5210	1.245	2	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6,6]Ni)(CH3)(CCN)	C(CCN)(H)3	C(NC[6,6]Ni)(CH3)(CCN)	C(NC[6,6]Ni)(CH3)(CCN)	C(CCN)(H)3	C(NC[6,6]Ni)(CH3)(CCN)	119.7583	0.995	12	119.7583	0.990	12	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6]Co)(CH3)(CCN)	C(CCN)(H)3	C(NC[6]Co)(CH3)(CCN)	C(NC[6]Co)(CH3)(CCN)	C(CCN)(H)3	C(NC[6]Co)(CH3)(CCN)	118.6205	0.450	2	118.6205	0.203	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6]Co)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Co)(CH3)(CCN)	C(NC[6]Co)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Co)(CH3)(CCN)	119.7980	0.000	1	119.7980	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6]Fe)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Fe)(CH3)(CCN)	C(NC[6]Fe)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Fe)(CH3)(CCN)	124.6720	0.000	1	124.6720	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6]Ni)(CH3)(CCN)	C(CCN)(H)3	C(NC[6]Ni)(CH3)(CCN)	C(NC[6]Ni)(CH3)(CCN)	C(CCN)(H)3	C(NC[6]Ni)(CH3)(CCN)	120.5527	0.378	3	120.5527	0.143	3	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Al)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Al)(CH3)(CCN)	C(NC[6a]Al)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Al)(CH3)(CCN)	124.4133	1.183	30	124.4133	1.400	30	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Au)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Au)(CH3)(CCN)	C(NC[6a]Au)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Au)(CH3)(CCN)	119.2840	0.184	2	119.2840	0.034	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Co)(CH3)(CCN)	C(CCN)(H)3	C(NC[6]Co)(CH3)(CCN)	C(NC[6a]Co)(CH3)(CCN)	C(CCN)(H)3	C(NC[6]Co)(CH3)(CCN)	120.6330	0.000	1	120.6330	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Co)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Co)(CH3)(CCN)	C(NC[6a]Co)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Co)(CH3)(CCN)	121.1831	0.618	9	121.1831	0.381	9	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Co)(CH3)(CCN)	C(CCN)(H)3	C(NCoO)(CH3)(CCN)	C(NC[6a]Co)(CH3)(CCN)	C(CCN)(H)3	C(NCoO)(CH3)(CCN)	119.1159	0.665	9	119.1159	0.442	9	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Cr)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Cr)(CH3)(CCN)	C(NC[6a]Cr)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Cr)(CH3)(CCN)	122.3552	1.103	4	122.3552	1.218	4	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Cu)(CH3)(CCN)	C(CCN)(H)3	C(NCuO)(CH3)(CCN)	C(NC[6a]Cu)(CH3)(CCN)	C(CCN)(H)3	C(NCuO)(CH3)(CCN)	118.8115	0.518	4	118.8115	0.268	4	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Fe)(CH3)(CCN)	C(CCN)(H)3	C(NC[6]Fe)(CH3)(CCN)	C(NC[6a]Fe)(CH3)(CCN)	C(CCN)(H)3	C(NC[6]Fe)(CH3)(CCN)	125.5310	0.000	1	125.5310	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Fe)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Fe)(CH3)(CCN)	C(NC[6a]Fe)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Fe)(CH3)(CCN)	121.5665	2.277	22	121.5665	5.185	22	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Mg)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Mg)(CH3)(CCN)	C(NC[6a]Mg)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Mg)(CH3)(CCN)	121.9972	1.454	6	121.9972	2.115	6	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Mn)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Mn)(CH3)(CCN)	C(NC[6a]Mn)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Mn)(CH3)(CCN)	119.8047	0.316	4	119.8047	0.100	4	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Mo)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Mo)(CH3)(CCN)	C(NC[6a]Mo)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Mo)(CH3)(CCN)	120.0744	0.955	22	120.0744	0.913	22	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Ni)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCN)	C(NC[6a]Ni)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCN)	121.1855	1.482	62	121.1855	2.196	62	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Ni)(CH3)(CCN)	C(CCN)(H)3	C(NNiC)(CH3)(CCN)	C(NC[6a]Ni)(CH3)(CCN)	C(CCN)(H)3	C(NNiC)(CH3)(CCN)	119.1910	0.000	1	119.1910	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Ni)(CH3)(CCN)	C(CCN)(H)3	C(NNiN)(CH3)(CCN)	C(NC[6a]Ni)(CH3)(CCN)	C(CCN)(H)3	C(NNiN)(CH3)(CCN)	120.9050	0.000	1	120.9050	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Pd)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Pd)(CH3)(CCN)	C(NC[6a]Pd)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Pd)(CH3)(CCN)	119.2403	0.651	20	119.2403	0.424	20	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Pt)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Pt)(CH3)(CCN)	C(NC[6a]Pt)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Pt)(CH3)(CCN)	119.9929	0.856	15	119.9929	0.733	15	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Re)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Re)(CH3)(CCN)	C(NC[6a]Re)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Re)(CH3)(CCN)	120.7066	1.368	9	120.7066	1.871	9	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Rh)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Rh)(CH3)(CCN)	C(NC[6a]Rh)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Rh)(CH3)(CCN)	123.0293	0.820	4	123.0293	0.673	4	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NC[6a]Zn)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Zn)(CH3)(CCN)	C(NC[6a]Zn)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Zn)(CH3)(CCN)	121.1461	2.760	14	121.1461	7.615	14	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCdN)(CH3)(CCN)	C(CCN)(H)3	C(NCdN)(CH3)(CCN)	C(NCdN)(CH3)(CCN)	C(CCN)(H)3	C(NCdN)(CH3)(CCN)	119.8670	0.000	1	119.8670	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCoC)(CH3)(CCN)	C(CCN)(H)3	C(NCoC)(CH3)(CCN)	C(NCoC)(CH3)(CCN)	C(CCN)(H)3	C(NCoC)(CH3)(CCN)	121.5207	2.294	6	121.5207	5.262	6	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCoC)(CH3)(CCN)	C(CCN)(H)3	C(NCoO)(CH3)(CCN)	C(NCoC)(CH3)(CCN)	C(CCN)(H)3	C(NCoO)(CH3)(CCN)	120.7708	1.324	25	120.7708	1.753	25	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCoN)(CH3)(CCN)	C(CCN)(H)3	C(NCoN)(CH3)(CCN)	C(NCoN)(CH3)(CCN)	C(CCN)(H)3	C(NCoN)(CH3)(CCN)	121.3405	0.332	2	121.3405	0.110	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCoO)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Co)(CH3)(CCN)	C(NCoO)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Co)(CH3)(CCN)	123.5364	0.878	9	123.5364	0.771	9	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCoO)(CH3)(CCN)	C(CCN)(H)3	C(NCoC)(CH3)(CCN)	C(NCoO)(CH3)(CCN)	C(CCN)(H)3	C(NCoC)(CH3)(CCN)	124.4753	1.457	25	124.4753	2.123	25	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCoO)(CH3)(CCN)	C(CCN)(H)3	C(NCoO)(CH3)(CCN)	C(NCoO)(CH3)(CCN)	C(CCN)(H)3	C(NCoO)(CH3)(CCN)	123.8127	0.993	262	123.8127	0.986	262	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCrN)(CH3)(CCN)	C(CCN)(H)3	C(NCrO)(CH3)(CCN)	C(NCrN)(CH3)(CCN)	C(CCN)(H)3	C(NCrO)(CH3)(CCN)	122.4710	0.608	2	122.4710	0.370	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCrO)(CH3)(CCN)	C(CCN)(H)3	C(NCrN)(CH3)(CCN)	C(NCrO)(CH3)(CCN)	C(CCN)(H)3	C(NCrN)(CH3)(CCN)	121.5550	0.198	2	121.5550	0.039	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCuC)(CH3)(CCN)	C(CCN)(H)3	C(NCuO)(CH3)(CCN)	C(NCuC)(CH3)(CCN)	C(CCN)(H)3	C(NCuO)(CH3)(CCN)	119.0145	0.737	10	119.0145	0.544	10	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCuN)(CH3)(CCN)	C(CCN)(H)3	C(NCuN)(CH3)(CCN)	C(NCuN)(CH3)(CCN)	C(CCN)(H)3	C(NCuN)(CH3)(CCN)	122.2006	1.314	22	122.2006	1.726	22	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCuO)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Cu)(CH3)(CCN)	C(NCuO)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Cu)(CH3)(CCN)	123.3877	0.706	4	123.3877	0.499	4	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NCuO)(CH3)(CCN)	C(CCN)(H)3	C(NCuC)(CH3)(CCN)	C(NCuO)(CH3)(CCN)	C(CCN)(H)3	C(NCuC)(CH3)(CCN)	123.5656	1.053	10	123.5656	1.108	10	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NFeC)(CH3)(CCN)	C(CCN)(H)3	C(NFeC)(CH3)(CCN)	C(NFeC)(CH3)(CCN)	C(CCN)(H)3	C(NFeC)(CH3)(CCN)	121.7518	2.470	23	121.7518	6.101	23	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NFeN)(CH3)(CCN)	C(CCN)(H)3	C(NFeO)(CH3)(CCN)	C(NFeN)(CH3)(CCN)	C(CCN)(H)3	C(NFeO)(CH3)(CCN)	123.9155	0.135	2	123.9155	0.018	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NFeO)(CH3)(CCN)	C(CCN)(H)3	C(NFeN)(CH3)(CCN)	C(NFeO)(CH3)(CCN)	C(CCN)(H)3	C(NFeN)(CH3)(CCN)	122.5320	0.356	2	122.5320	0.127	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NFeO)(CH3)(CCN)	C(CCN)(H)3	C(NFeO)(CH3)(CCN)	C(NFeO)(CH3)(CCN)	C(CCN)(H)3	C(NFeO)(CH3)(CCN)	124.2606	1.167	37	124.2606	1.361	37	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NIrO)(CH3)(CCN)	C(CCN)(H)3	C(NIrO)(CH3)(CCN)	C(NIrO)(CH3)(CCN)	C(CCN)(H)3	C(NIrO)(CH3)(CCN)	122.8792	0.875	6	122.8792	0.766	6	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NMnN)(CH3)(CCN)	C(CCN)(H)3	C(NMnO)(CH3)(CCN)	C(NMnN)(CH3)(CCN)	C(CCN)(H)3	C(NMnO)(CH3)(CCN)	119.7300	0.345	2	119.7300	0.119	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NMnO)(CH3)(CCN)	C(CCN)(H)3	C(NMnN)(CH3)(CCN)	C(NMnO)(CH3)(CCN)	C(CCN)(H)3	C(NMnN)(CH3)(CCN)	120.5170	0.809	2	120.5170	0.654	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NNiC)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCN)	C(NNiC)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCN)	119.0070	0.000	1	119.0070	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NNiC)(CH3)(CCN)	C(CCN)(H)3	C(NNiC)(CH3)(CCN)	C(NNiC)(CH3)(CCN)	C(CCN)(H)3	C(NNiC)(CH3)(CCN)	124.2276	0.817	7	124.2276	0.668	7	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NNiC)(CH3)(CCN)	C(CCN)(H)3	C(NNiO)(CH3)(CCN)	C(NNiC)(CH3)(CCN)	C(CCN)(H)3	C(NNiO)(CH3)(CCN)	121.1085	0.894	8	121.1085	0.799	8	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NNiN)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCN)	C(NNiN)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Ni)(CH3)(CCN)	124.2830	0.000	1	124.2830	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NNiN)(CH3)(CCN)	C(CCN)(H)3	C(NNiN)(CH3)(CCN)	C(NNiN)(CH3)(CCN)	C(CCN)(H)3	C(NNiN)(CH3)(CCN)	123.5115	0.310	2	123.5115	0.096	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NNiN)(CH3)(CCN)	C(CCN)(H)3	C(NNiO)(CH3)(CCN)	C(NNiN)(CH3)(CCN)	C(CCN)(H)3	C(NNiO)(CH3)(CCN)	121.1337	1.434	26	121.1337	2.056	26	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NNiO)(CH3)(CCN)	C(CCN)(H)3	C(NNiC)(CH3)(CCN)	C(NNiO)(CH3)(CCN)	C(CCN)(H)3	C(NNiC)(CH3)(CCN)	124.2760	1.057	8	124.2760	1.118	8	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NNiO)(CH3)(CCN)	C(CCN)(H)3	C(NNiN)(CH3)(CCN)	C(NNiO)(CH3)(CCN)	C(CCN)(H)3	C(NNiN)(CH3)(CCN)	121.3291	1.263	27	121.3291	1.595	27	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NPtC)(CH3)(CCN)	C(CCN)(H)3	C(NPtC)(CH3)(CCN)	C(NPtC)(CH3)(CCN)	C(CCN)(H)3	C(NPtC)(CH3)(CCN)	121.7865	0.151	2	121.7865	0.023	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NPtO)(CH3)(CCN)	C(CCN)(H)3	C(NPtO)(CH3)(CCN)	C(NPtO)(CH3)(CCN)	C(CCN)(H)3	C(NPtO)(CH3)(CCN)	123.4245	0.750	2	123.4245	0.563	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NRhN)(CH3)(CCN)	C(CCN)(H)3	C(NRhN)(CH3)(CCN)	C(NRhN)(CH3)(CCN)	C(CCN)(H)3	C(NRhN)(CH3)(CCN)	121.5365	0.374	2	121.5365	0.140	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NZnC)(CH3)(CCN)	C(CCN)(H)3	C(NZnC)(CH3)(CCN)	C(NZnC)(CH3)(CCN)	C(CCN)(H)3	C(NZnC)(CH3)(CCN)	119.5360	0.931	2	119.5360	0.866	2	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NZnN)(CH3)(CCN)	C(CCN)(H)3	C(NZnN)(CH3)(CCN)	C(NZnN)(CH3)(CCN)	C(CCN)(H)3	C(NZnN)(CH3)(CCN)	121.0723	0.685	15	121.0723	0.469	15	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NZnN)(CH3)(CCN)	C(CCN)(H)3	C(NZnO)(CH3)(CCN)	C(NZnN)(CH3)(CCN)	C(CCN)(H)3	C(NZnO)(CH3)(CCN)	121.6820	0.000	1	121.6820	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(NZnO)(CH3)(CCN)	C(CCN)(H)3	C(NZnN)(CH3)(CCN)	C(NZnO)(CH3)(CCN)	C(CCN)(H)3	C(NZnN)(CH3)(CCN)	121.3380	0.000	1	121.3380	0.000	1	122.3999	4.272	818	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	S-3:C-4:C-3:	C-3:H-1:H-1:H-1:	S-3:C-4:C-3:	C(SFeNi)(CH3)(CCS)	C(CCS)(H)3	C(SNiC)(CH3)(CCS)	C(SFeNi)(CH3)(CCS)	C(CCS)(H)3	C(SNiC)(CH3)(CCS)	123.4875	1.018	2	123.4875	1.035	2	125.1730	4.133	4	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	3:4:3:	S-3:C-4:C-3:	C-3:H-1:H-1:H-1:	S-3:C-4:C-3:	C(SNiC)(CH3)(CCS)	C(CCS)(H)3	C(SFeNi)(CH3)(CCS)	C(SNiC)(CH3)(CCS)	C(CCS)(H)3	C(SFeNi)(CH3)(CCS)	126.8585	0.005	2	126.8585	0.000	2	125.1730	4.133	4	122.3114	4.710	850	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[4,5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CC[4,5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	122.2330	0.000	1	122.2330	0.000	1	124.9228	2.634	17	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]C)(CH3)(CCH)	C(CCC)(H)3	C(CHHO)(CCC)(H)	C(CC[5]C)(CH3)(CCH)	C(CCC)(H)3	C(CHHO)(CCC)(H)	122.5710	0.000	1	122.5710	0.000	1	124.9228	2.634	17	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	C(CC[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	125.0770	0.837	2	125.0770	0.701	2	124.9228	2.634	17	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CC[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	122.1350	0.000	1	122.1350	0.000	1	124.9228	2.634	17	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]O)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CC[6a]O)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	125.7113	0.817	3	125.7113	0.668	3	124.9228	2.634	17	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]O)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	C(CC[6a]O)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	123.7110	0.000	1	123.7110	0.000	1	124.9228	2.634	17	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CBrCH)(CCC)(H)	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CBrCH)(CCC)(H)	124.8130	0.000	1	124.8130	0.000	1	124.9228	2.634	17	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	125.2982	1.079	5	125.2982	1.164	5	124.9228	2.634	17	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCHS)(CCC)(H)	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CCHS)(CCC)(H)	126.8830	0.000	1	126.8830	0.000	1	124.9228	2.634	17	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CF3)(CCC)(H)	C(CN[5]O)(CH3)(CCH)	C(CCC)(H)3	C(CF3)(CCC)(H)	127.5630	0.000	1	127.5630	0.000	1	124.9228	2.634	17	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CC[5]H)(CH3)(CCO)	C(CCC)(H)3	C(CCHH)(CCC)(O)	C(CC[5]H)(CH3)(CCO)	C(CCC)(H)3	C(CCHH)(CCC)(O)	115.2350	0.000	1	115.2350	0.000	1	115.5438	0.273	4	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CC[5]H)(CH3)(CCO)	C(CCC)(H)3	C(CC[5]HH)(CCC)(O)	C(CC[5]H)(CH3)(CCO)	C(CCC)(H)3	C(CC[5]HH)(CCC)(O)	116.3240	0.000	1	116.3240	0.000	1	115.5438	0.273	4	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(CH3)(CCC)(O)	C(CC[6a]H)(CH3)(CCO)	C(CCC)(H)3	C(CH3)(CCC)(O)	115.3080	0.048	2	115.3080	0.002	2	115.5438	0.273	4	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[4,5]-4:C-3:O-1:	C(CC[4,5]O)(CH3)(CCH)	C(CCC)(H)3	C(C[4,5]C[4,5,5,6]C[4,3x5]H)(CCC)(O)	C(CC[4,5]O)(CH3)(CCH)	C(CCC)(H)3	C(C[4,5]C[4,5,5,6]C[4,3x5]H)(CCC)(O)	112.9490	0.000	1	112.9490	0.000	1	112.9490	0.000	1	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:H-1:	C(CC[4]H)(CH3)(COO)	C(CCC)(H)3	C(C[4]C[4]2H)(CCC)(H)	C(CC[4]H)(CH3)(COO)	C(CCC)(H)3	C(C[4]C[4]2H)(CCC)(H)	121.4665	0.170	2	121.4665	0.029	2	121.4665	0.029	2	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)(CCO)	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]H)(CH3)(CCO)	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	123.1670	0.000	1	123.1670	0.000	1	123.1670	0.000	1	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)(CCH)	C(CCC)(H)3	C(C[6]C[5,6]C[6]C)(CCC)(H)	C(CC[6]H)(CH3)(CCH)	C(CCC)(H)3	C(C[6]C[5,6]C[6]C)(CCC)(H)	126.3083	0.542	4	126.3083	0.294	4	125.9675	0.641	6	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)(CCH)	C(CCC)(H)3	C(C[6]C[6]2C)(CCC)(H)	C(CC[6]H)(CH3)(CCH)	C(CCC)(H)3	C(C[6]C[6]2C)(CCC)(H)	125.9670	0.000	1	125.9670	0.000	1	125.9675	0.641	6	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)(COO)	C(CCC)(H)3	C(C[6]C[6,6a]C[6]H)(CCC)(H)	C(CC[6]H)(CH3)(COO)	C(CCC)(H)3	C(C[6]C[6,6a]C[6]H)(CCC)(H)	124.6050	0.000	1	124.6050	0.000	1	125.9675	0.641	6	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:O-1:	C(CC[6]O)(CH3)(CCC)	C(CCC)(H)3	C(C[6]C[5,6]C[6]H)(CCC)(O)	C(CC[6]O)(CH3)(CCC)	C(CCC)(H)3	C(C[6]C[5,6]C[6]H)(CCC)(O)	112.6130	0.000	1	112.6130	0.000	1	112.6130	0.000	1	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	Si-4:C-3:H-1:	C(CSiH)(CH3)(CCC)	C(CCC)(H)3	C(SiIrCC)(CCC)(H)	C(CSiH)(CH3)(CCC)	C(CCC)(H)3	C(SiIrCC)(CCC)(H)	121.2040	0.000	1	121.2040	0.000	1	121.2040	0.000	1	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]HH)(CC[5]C)(H)	117.6290	0.000	1	117.6290	0.000	1	119.5890	2.930	3	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[5]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[6a]HH)(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[6a]HH)(CC[5]C)(H)	120.5690	0.314	2	120.5690	0.099	2	119.5890	2.930	3	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	P-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CHP)	C(CC[6a]C)(H)3	C(PC[6a]2C)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(CHP)	C(CC[6a]C)(H)3	C(PC[6a]2C)(CC[6a]C)(H)	121.2780	0.000	1	121.2780	0.000	1	121.2780	0.000	1	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	P-4:C-3:H-1:	C(NC[6a]H)(CH3)(CHP)	C(CCN)(H)3	C(PC[6a]3)(CCN)(H)	C(NC[6a]H)(CH3)(CHP)	C(CCN)(H)3	C(PC[6a]3)(CCN)(H)	124.0430	0.000	1	124.0430	0.000	1	121.0300	4.397	4	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:1:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	P-4:C-3:H-1:	C(NC[6a]Ni)(CH3)(CHP)	C(CCN)(H)3	C(PC[6a]2Ni)(CCN)(H)	C(NC[6a]Ni)(CH3)(CHP)	C(CCN)(H)3	C(PC[6a]2Ni)(CCN)(H)	120.0257	0.738	3	120.0257	0.544	3	121.0300	4.397	4	122.4073	16.479	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:2:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CC[6a]Rh)(CH3)(CCO)	C(CCC)(H)3	C(CH3)(CCC)(ORh)	C(CC[6a]Rh)(CH3)(CCO)	C(CCC)(H)3	C(CH3)(CCC)(ORh)	120.4120	0.000	1	120.4120	0.000	1	120.4120	0.000	1	124.5692	11.867	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:2:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	Si-4:C-3:C-2:	C(CSiC)(CH3)(CCN)	C(CCC)(H)3	C(SiC3)(CCC)(COs)	C(CSiC)(CH3)(CCN)	C(CCC)(H)3	C(SiC3)(CCC)(COs)	119.9570	0.000	1	119.9570	0.000	1	119.9570	0.000	1	124.5692	11.867	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:2:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(NCoO)(CH3)(CCO)	C(CCN)(H)3	C(CH3)(CCN)(OCo)	C(NCoO)(CH3)(CCO)	C(CCN)(H)3	C(CH3)(CCN)(OCo)	126.5750	0.000	1	126.5750	0.000	1	124.8656	0.950	8	124.5692	11.867	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:2:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(NNiO)(CH3)(CCO)	C(CCN)(H)3	C(CH3)(CCN)(ONi)	C(NNiO)(CH3)(CCO)	C(CCN)(H)3	C(CH3)(CCN)(ONi)	124.6214	0.743	7	124.6214	0.552	7	124.8656	0.950	8	124.5692	11.867	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:2:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	O-4:C-3:O-2:	C(NLiC)(CH3)(COO)	C(CCN)(H)3	C(OLi3)(CCN)(OC)	C(NLiC)(CH3)(COO)	C(CCN)(H)3	C(OLi3)(CCN)(OC)	120.6995	0.103	2	120.6995	0.011	2	120.6995	0.011	2	124.5692	11.867	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:2:	S-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(SMo2)(CH3)(CCS)	C(CCS)(H)3	C(CH3)(CCS)(SMo)	C(SMo2)(CH3)(CCS)	C(CCS)(H)3	C(CH3)(CCS)(SMo)	129.1400	5.061	3	129.1400	25.611	3	127.3966	18.507	5	124.5692	11.867	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:2:	S-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(SPd2)(CH3)(CCS)	C(CCS)(H)3	C(CH3)(CCS)(SPd)	C(SPd2)(CH3)(CCS)	C(CCS)(H)3	C(CH3)(CCS)(SPd)	124.7815	0.108	2	124.7815	0.012	2	127.3966	18.507	5	124.5692	11.867	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	B-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(BC[6a]O)(CH3)(CCC)	C(CBC)(H)3	C(CH3)(CBC)(CCC)	C(BC[6a]O)(CH3)(CCC)	C(CBC)(H)3	C(CH3)(CBC)(CCC)	120.1702	0.661	4	120.1702	0.437	4	120.1702	0.437	4	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CC[6]O)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CCC)(CHO)	C(CC[6]O)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CCC)(CHO)	126.0915	1.484	2	126.0915	2.203	2	121.1100	33.944	4	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CIrH)(CH3)(CCC)	C(CCC)(H)3	C(CH3)(CCC)(CHH)	C(CIrH)(CH3)(CCC)	C(CCC)(H)3	C(CH3)(CCC)(CHH)	115.6990	0.000	1	115.6990	0.000	1	121.1100	33.944	4	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CSiH)(CH3)(CCC)	C(CCC)(H)3	C(CH3)(CCC)(CHH)	C(CSiH)(CH3)(CCC)	C(CCC)(H)3	C(CH3)(CCC)(CHH)	116.5580	0.000	1	116.5580	0.000	1	121.1100	33.944	4	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	Si-4:C-3:C-3:	C(CSiC)(CH3)(CCH)	C(CCC)(H)3	C(SiC3)(COsH)(CCC)	C(CSiC)(CH3)(CCH)	C(CCC)(H)3	C(SiC3)(COsH)(CCC)	119.6920	0.000	1	119.6920	0.000	1	119.6920	0.000	1	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(NC[6a]Fe)(CH3)(CCC)	C(CCN)(H)3	C(CH3)(CCN)2	C(NC[6a]Fe)(CH3)(CCC)	C(CCN)(H)3	C(CH3)(CCN)2	117.6508	0.615	33	117.6508	0.379	33	117.6563	1.575	41	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CH3)(CCN)(CCO)	C(NC[6a]H)(CH3)(CCC)	C(CCN)(H)3	C(CH3)(CCN)(CCO)	121.9765	0.783	2	121.9765	0.613	2	117.6563	1.575	41	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(NC[6a]Li)(CH3)(CCC)	C(CCN)(H)3	C(CH3)(CCN)(CCO)	C(NC[6a]Li)(CH3)(CCC)	C(CCN)(H)3	C(CH3)(CCN)(CCO)	116.2468	0.449	6	116.2468	0.201	6	117.6563	1.575	41	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:N-3:C-3:	C(NCoC)(CH3)(CCN)	C(CCN)(H)3	C(CCHH)(NCoO)(CCN)	C(NCoC)(CH3)(CCN)	C(CCN)(H)3	C(CCHH)(NCoO)(CCN)	122.0675	0.176	2	122.0675	0.031	2	122.9824	2.038	5	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:N-3:C-3:	C(NCoO)(CH3)(CCN)	C(CCN)(H)3	C(CCHH)(NCoC)(CCN)	C(NCoO)(CH3)(CCN)	C(CCN)(H)3	C(CCHH)(NCoC)(CCN)	124.2385	1.681	2	124.2385	2.825	2	122.9824	2.038	5	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:N-3:C-3:	C(NCuN)(CH3)(CCN)	C(CCN)(H)3	C(CCHH)(NCuN)(CCN)	C(NCuN)(CH3)(CCN)	C(CCN)(H)3	C(CCHH)(NCuN)(CCN)	122.3000	0.000	1	122.3000	0.000	1	122.9824	2.038	5	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:3:3:	O-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(OLi2)(CH3)(CCC)	C(CCO)(H)3	C(CH3)(CCN)(CCO)	C(OLi2)(CH3)(CCC)	C(CCO)(H)3	C(CH3)(CCN)(CCO)	120.4500	0.168	2	120.4500	0.028	2	120.4500	0.028	2	118.6761	6.243	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:4:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]O)(CH3)(CCC)	C(CCC)(H)3	C(CHHO)(CF3)(CCC)	C(CC[6a]O)(CH3)(CCC)	C(CCC)(H)3	C(CHHO)(CF3)(CCC)	123.9270	0.000	1	123.9270	0.000	1	122.4660	4.269	2	122.4660	4.269	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	4:4:3:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CRhC)(CH3)(CCC)	C(CCC)(H)3	C(CH3)2(CCC)	C(CRhC)(CH3)(CCC)	C(CCC)(H)3	C(CH3)2(CCC)	121.0050	0.000	1	121.0050	0.000	1	122.4660	4.269	2	122.4660	4.269	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:1:1:1:	6:3:1:	C-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[5x3,5x5,20x6]-6:C-3:H-1:	C(CC[5x3,5x5,20x6]H)(CH3)(CCH)	C(CCC)(H)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCC)(H)	C(CC[5x3,5x5,20x6]H)(CH3)(CCH)	C(CCC)(H)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCC)(H)	118.6590	0.000	1	118.6590	0.000	1	118.6590	0.000	1	118.6590	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:1:1:	C[5a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	C(CC[5a]C)(OC[6])(H)2	C(CC[5a]C)(H)2	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	C(CC[5a]C)(OC[6])(H)2	C(CC[5a]C)(H)2	120.6040	0.000	1	120.6040	0.000	1	120.6040	0.000	1	122.3686	6.794	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:1:1:	C[6]-3:C-4:C-3:	C-3:C-2:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2)(CCHH)(CHH)	C(CC[6]C)(CC)(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2)(CCHH)(CHH)	C(CC[6]C)(CC)(H)2	C(CC[6]C)(H)2	123.1300	0.000	1	123.1300	0.000	1	123.1300	0.000	1	122.3686	6.794	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CHHO)(CHH)	C(CC[6a]C)(OC[6a])(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHO)(CHH)	C(CC[6a]C)(OC[6a])(H)2	C(CC[6a]C)(H)2	119.1230	0.089	2	119.1230	0.008	2	119.1230	0.008	2	122.3686	6.794	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:1:1:	N[5a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(N[5a]C[5a,6]N[5a])(CHHO)(CHH)	C(CN[5a]C)(OC[6a])(H)2	C(CN[5a]C)(H)2	C(N[5a]C[5a,6]N[5a])(CHHO)(CHH)	C(CN[5a]C)(OC[6a])(H)2	C(CN[5a]C)(H)2	126.6350	0.000	1	126.6350	0.000	1	124.2333	4.373	3	122.3686	6.794	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:1:1:	N[5a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CHHO)(CHH)	C(CN[5a]C)(OC[6a])(H)2	C(CN[5a]C)(H)2	C(N[5a]C[5a]N[5a])(CHHO)(CHH)	C(CN[5a]C)(OC[6a])(H)2	C(CN[5a]C)(H)2	123.0325	0.306	2	123.0325	0.094	2	124.2333	4.373	3	122.3686	6.794	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:1:1:	N[5a]-3:C-4:C-3:	C-3:S-2:H-1:H-1:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	C(CN[5a]C)(SC)(H)2	C(CN[5a]C)(H)2	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	C(CN[5a]C)(SC)(H)2	C(CN[5a]C)(H)2	124.2690	0.000	1	124.2690	0.000	1	124.2690	0.000	1	122.3686	6.794	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:N-2:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NC)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NC)(H)2	C(CCC)(OC)(O)	119.9023	4.741	3	119.9023	22.474	3	119.9023	22.474	3	116.1400	14.554	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	C(CC[6]H)(CHHO)(COO)	C(CCC)(OH)(H)2	C(CCC)(OC)(O)	C(CC[6]H)(CHHO)(COO)	C(CCC)(OH)(H)2	C(CCC)(OC)(O)	114.4170	0.000	1	114.4170	0.000	1	113.2220	2.652	3	116.1400	14.554	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]C)(CHHO)(COO)	C(CCC)(OC)(H)2	C(CCC)(OC)(O)	C(CC[6a]C)(CHHO)(COO)	C(CCC)(OC)(H)2	C(CCC)(OC)(O)	111.3670	0.000	1	111.3670	0.000	1	113.2220	2.652	3	116.1400	14.554	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHO)(COO)	C(CCC)(OC)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CHHO)(COO)	C(CCC)(OC)(H)2	C(CCC)(OC)(O)	113.8820	0.000	1	113.8820	0.000	1	113.2220	2.652	3	116.1400	14.554	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:S-2:H-1:H-1:	C-3:O-2:O-1:	C(CC[5a]H)(CHHS)(COO)	C(CCC)(SC)(H)2	C(CCC)(OC)(O)	C(CC[5a]H)(CHHS)(COO)	C(CCC)(SC)(H)2	C(CCC)(OC)(O)	118.3820	0.000	1	118.3820	0.000	1	116.4035	7.829	2	116.1400	14.554	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:S-2:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHS)(COO)	C(CCC)(SC)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CHHS)(COO)	C(CCC)(SC)(H)2	C(CCC)(OC)(O)	114.4250	0.000	1	114.4250	0.000	1	116.4035	7.829	2	116.1400	14.554	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:2:1:	C[3]-3:C-4:C-3:	C-3:C-2:H-1:H-1:	C-3:O-2:O-1:	C(C[3]C[3]2)(CCHH)(COO)	C(CC[3]C)(CC)(H)2	C(CC[3]C)(OC)(O)	C(C[3]C[3]2)(CCHH)(COO)	C(CC[3]C)(CC)(H)2	C(CC[3]C)(OC)(O)	114.6100	0.274	2	114.6100	0.075	2	114.6100	0.075	2	116.1400	14.554	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:3:1:	C-3:C-4:B-3:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(BOO)	C(CBC)(OH)(H)2	C(C[6a]C[6a]2)(CBC)(H)	C(CC[6a]H)(CHHO)(BOO)	C(CBC)(OH)(H)2	C(C[6a]C[6a]2)(CBC)(H)	120.2490	0.000	1	120.2490	0.000	1	120.2490	0.000	1	122.4405	6.499	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:N-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	120.8530	2.947	3	120.8530	8.686	3	120.8530	8.686	3	122.4405	6.499	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(COO)	C(CCC)(OC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHO)(COO)	C(CCC)(OC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	125.9040	0.000	1	125.9040	0.000	1	125.9040	0.000	1	122.4405	6.499	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:S-2:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CHHS)(COO)	C(CCC)(SC)(H)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C(CC[5a]H)(CHHS)(COO)	C(CCC)(SC)(H)2	C(C[5a]C[5a]S[5a])(CCC)(H)	125.5120	0.000	1	125.5120	0.000	1	125.5120	0.000	1	122.4405	6.499	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:S-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHS)(COO)	C(CCC)(SC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHS)(COO)	C(CCC)(SC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.8190	0.000	1	124.8190	0.000	1	124.8190	0.000	1	122.4405	6.499	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:3:1:	C[4]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(C[4]C[4,5]C[4,6])(CHHO)(CCH)	C(CC[4]C)(OH)(H)2	C(CC[4]C)(CCH)(H)	C(C[4]C[4,5]C[4,6])(CHHO)(CCH)	C(CC[4]C)(OH)(H)2	C(CC[4]C)(CCH)(H)	122.2960	0.000	1	122.2960	0.000	1	121.9055	0.305	2	122.4405	6.499	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:3:1:	C[4]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(C[4]C[4,5]C[4])(CHHO)(CCH)	C(CC[4]C)(OH)(H)2	C(CC[4]C)(CCH)(H)	C(C[4]C[4,5]C[4])(CHHO)(CCH)	C(CC[4]C)(OH)(H)2	C(CC[4]C)(CCH)(H)	121.5150	0.000	1	121.5150	0.000	1	121.9055	0.305	2	122.4405	6.499	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OH)(H)2	C(CC[6a]C)(CCH)(H)	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OH)(H)2	C(CC[6a]C)(CCH)(H)	121.5510	0.000	1	121.5510	0.000	1	121.5510	0.000	1	122.4405	6.499	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:3:4:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CCC)	C(CC[6a]C)(OC)(H)2	C(CC[6a]C)2(CH3)	C(C[6a]C[6a]2)(CHHO)(CCC)	C(CC[6a]C)(OC)(H)2	C(CC[6a]C)2(CH3)	122.1720	0.000	1	122.1720	0.000	1	122.1720	0.000	1	122.1720	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	C(CC[5a]C)(OC)(H)2	C(CC[5a]C)(CHHN)(H)	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	C(CC[5a]C)(OC)(H)2	C(CC[5a]C)(CHHN)(H)	123.3630	0.000	1	123.3630	0.000	1	123.3630	0.000	1	121.2172	9.769	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OC)(H)2	C(CC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OC)(H)2	C(CC[6a]C)(CCHH)(H)	119.0858	3.823	4	119.0858	14.612	4	121.0522	10.169	13	121.2172	9.769	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OC)(H)2	C(CC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OC)(H)2	C(CC[6a]C)(CHHN)(H)	122.3803	1.402	3	122.3803	1.966	3	121.0522	10.169	13	121.2172	9.769	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OC)(H)2	C(CC[6a]C)(CHHO)(H)	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OC)(H)2	C(CC[6a]C)(CHHO)(H)	122.6340	4.682	3	122.6340	21.919	3	121.0522	10.169	13	121.2172	9.769	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OH)(H)2	C(CC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OH)(H)2	C(CC[6a]C)(CHHN)(H)	119.6920	0.000	1	119.6920	0.000	1	121.0522	10.169	13	121.2172	9.769	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OH)(H)2	C(CC[6a]C)(CHHS)(H)	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OH)(H)2	C(CC[6a]C)(CHHS)(H)	121.3000	0.433	2	121.3000	0.187	2	121.0522	10.169	13	121.2172	9.769	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:4:3:	C-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHO)(COO)	C(CCC)(OC)(H)2	C(C[6a]C[6a]2)(CC3)(CCC)	C(CC[6a]C)(CHHO)(COO)	C(CCC)(OC)(H)2	C(C[6a]C[6a]2)(CC3)(CCC)	128.0090	0.000	1	128.0090	0.000	1	128.0090	0.000	1	118.6443	65.848	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	3:4:3:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:Si-4:C-3:	C(C[6a]C[6a,6a]2)(CHHO)(CSiC)	C(CC[6a]C)(OH)(H)2	C(CC[6a]C)(SiC3)(CHH)	C(C[6a]C[6a,6a]2)(CHHO)(CSiC)	C(CC[6a]C)(OH)(H)2	C(CC[6a]C)(SiC3)(CHH)	113.9620	0.387	2	113.9620	0.150	2	113.9620	0.150	2	118.6443	65.848	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CHHO)(COO)	C(CCC)(OH)(H)2	C(C[6]C[6]2H)(CCC)(H)	C(CC[6]H)(CHHO)(COO)	C(CCC)(OH)(H)2	C(C[6]C[6]2H)(CCC)(H)	125.3610	0.000	1	125.3610	0.000	1	125.3610	0.000	1	123.6336	3.450	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OC[6])(H)2	C(CC[6]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OC[6])(H)2	C(CC[6]HH)(CC[6a]C)(H)	124.1825	1.709	4	124.1825	2.920	4	123.3457	3.444	6	123.6336	3.450	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:2:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OC[6])(H)2	C(CN[6]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6a]C)(OC[6])(H)2	C(CN[6]HH)(CC[6a]C)(H)	121.6720	0.233	2	121.6720	0.054	2	123.3457	3.444	6	123.6336	3.450	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	C[6]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2)(CCHH)(CHH)	C(CC[6a]C)(CC[6]C)(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2)(CCHH)(CHH)	C(CC[6a]C)(CC[6]C)(H)2	C(CC[6]C)(H)2	122.7760	0.000	1	122.7760	0.000	1	122.7760	0.000	1	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	C[6]-3:C-4:C-3:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2)(CC[5a]HH)(CHH)	C(C[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2)(CC[5a]HH)(CHH)	C(C[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C(CC[6]C)(H)2	122.6680	0.000	1	122.6680	0.000	1	122.6680	0.000	1	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	C[6]-3:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2)(CN[5]HH)(CHH)	C(N[5]C[5,6a]C[5])(CC[6]C)(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2)(CN[5]HH)(CHH)	C(N[5]C[5,6a]C[5])(CC[6]C)(H)2	C(CC[6]C)(H)2	122.9580	0.000	1	122.9580	0.000	1	122.9580	0.000	1	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	C[6]-3:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2)(CN[5a]HH)(CHH)	C(N[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2)(CN[5a]HH)(CHH)	C(N[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C(CC[6]C)(H)2	120.8790	0.000	1	120.8790	0.000	1	120.8790	0.000	1	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:Br-1:Br-1:	C(C[6a]C[6a]2)(CHHN)(CBr2)	C(CC[6a]C)(NOO)(H)2	C(CC[6a]C)(Br)2	C(C[6a]C[6a]2)(CHHN)(CBr2)	C(CC[6a]C)(NOO)(H)2	C(CC[6a]C)(Br)2	120.9790	0.000	1	120.9790	0.000	1	120.9790	0.000	1	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CHHN)(CHH)	C(CC[6a]C)(NHS)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(CHH)	C(CC[6a]C)(NHS)(H)2	C(CC[6a]C)(H)2	118.4780	0.000	1	118.4780	0.000	1	118.4780	0.000	1	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CC[5a]HH)(CHH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CHH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)2	C(CC[6a]C)(H)2	121.8280	0.000	1	121.8280	0.000	1	121.8280	0.000	1	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CHH)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CHH)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	123.7680	0.000	1	123.7680	0.000	1	123.7680	0.000	1	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CN[5]HH)(CHH)	C(N[5]C[5]2)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CN[5]HH)(CHH)	C(N[5]C[5]2)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	121.7310	0.000	1	121.7310	0.000	1	121.7310	0.000	1	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	N-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(NC[6a]S)(CHHN)(CHH)	C(NC[6a]S)(CCN)(H)2	C(CCN)(H)2	C(NC[6a]S)(CHHN)(CHH)	C(NC[6a]S)(CCN)(H)2	C(CCN)(H)2	123.3530	0.000	1	123.3530	0.000	1	123.3530	0.000	1	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:1:1:	S-3:C-4:C-3:	S-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(SMnMo)(CHHS)(CHH)	C(SMnMo)(CCS)(H)2	C(CCS)(H)2	C(SMnMo)(CHHS)(CHH)	C(SMnMo)(CCS)(H)2	C(CCS)(H)2	123.5065	1.677	2	123.5065	2.811	2	123.5065	2.811	2	122.2026	2.599	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5a]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OC)(O)	C(CC[5a]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OC)(O)	114.1370	0.000	1	114.1370	0.000	1	116.0146	5.764	8	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OH)(O)	C(CC[6]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OH)(O)	115.1360	1.227	3	115.1360	1.505	3	116.0146	5.764	8	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CCHH)(COO)	C(CCC)(CNO)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CCHH)(COO)	C(CCC)(CNO)(H)2	C(CCC)(OC)(O)	121.3450	0.000	1	121.3450	0.000	1	116.0146	5.764	8	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OC)(O)	116.3730	0.690	2	116.3730	0.476	2	116.0146	5.764	8	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]N)(CCHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OC)(O)	C(CC[6a]N)(CCHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OC)(O)	114.4810	0.000	1	114.4810	0.000	1	116.0146	5.764	8	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5a]H)(CHHN)(COO)	C(CCC)(NHS)(H)2	C(CCC)(OC)(O)	C(CC[5a]H)(CHHN)(COO)	C(CCC)(NHS)(H)2	C(CCC)(OC)(O)	118.4210	0.000	1	118.4210	0.000	1	116.6934	7.172	5	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NCH)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NCH)(H)2	C(CCC)(OC)(O)	114.6360	0.000	1	114.6360	0.000	1	116.6934	7.172	5	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NCN)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NCN)(H)2	C(CCC)(OC)(O)	119.1020	0.000	1	119.1020	0.000	1	116.6934	7.172	5	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NHS)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NHS)(H)2	C(CCC)(OC)(O)	113.0550	0.000	1	113.0550	0.000	1	116.6934	7.172	5	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]N)(CHHN)(COO)	C(CCC)(NCO)(H)2	C(CCC)(OC)(O)	C(CC[6a]N)(CHHN)(COO)	C(CCC)(NCO)(H)2	C(CCC)(OC)(O)	118.2530	0.000	1	118.2530	0.000	1	116.6934	7.172	5	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHN)(COO)	C(NC[6a]C)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CHHN)(COO)	C(NC[6a]C)(CCC)(H)2	C(CCC)(OC)(O)	117.9235	2.463	2	117.9235	6.066	2	116.2253	5.910	4	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHN)(COO)	C(NC[6a]S)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CHHN)(COO)	C(NC[6a]S)(CCC)(H)2	C(CCC)(OC)(O)	114.5270	0.356	2	114.5270	0.127	2	116.2253	5.910	4	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C[5]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(C[5]C[5,6]C[5])(CCHH)(COO)	C(CC[5]C)(COO)(H)2	C(CC[5]C)(OC)(O)	C(C[5]C[5,6]C[5])(CCHH)(COO)	C(CC[5]C)(COO)(H)2	C(CC[5]C)(OC)(O)	113.8490	0.000	1	113.8490	0.000	1	114.9880	2.595	2	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C[5]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(CCHH)(COO)	C(CC[6a]O)(CC[5]C)(H)2	C(CC[5]C)(OC)(O)	C(C[5]C[5,6a]C[5])(CCHH)(COO)	C(CC[6a]O)(CC[5]C)(H)2	C(CC[5]C)(OC)(O)	116.1270	0.000	1	116.1270	0.000	1	114.9880	2.595	2	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C[5]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(C[5]C[5]2)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[5]C)(H)2	C(CC[5]C)(OC)(O)	C(C[5]C[5]2)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[5]C)(H)2	C(CC[5]C)(OC)(O)	116.4235	0.542	2	116.4235	0.294	2	116.4235	0.294	2	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(CC[6]C)(OC)(O)	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(CC[6]C)(OC)(O)	117.0487	2.622	3	117.0487	6.875	3	117.0487	6.875	3	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:2:1:	C[6a]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:S-2:H-1:	C(C[6a]C[6a]2)(CCHH)(CHS)	C(CC[6a]C)(CC[6a]O)(H)2	C(CC[6a]C)(SC[6a])(H)	C(C[6a]C[6a]2)(CCHH)(CHS)	C(CC[6a]C)(CC[6a]O)(H)2	C(CC[6a]C)(SC[6a])(H)	122.4610	0.000	1	122.4610	0.000	1	122.4610	0.000	1	116.5166	6.116	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5a]H)(CCHH)(CCH)	C(CCC)2(H)2	C(CCC)(CCH)(H)	C(CC[5a]H)(CCHH)(CCH)	C(CCC)2(H)2	C(CCC)(CCH)(H)	117.9820	0.000	1	117.9820	0.000	1	117.3367	0.315	3	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CCH)	C(CCC)(COO)(H)2	C(CCC)(CCH)(H)	C(CC[6a]H)(CCHH)(CCH)	C(CCC)(COO)(H)2	C(CCC)(CCH)(H)	116.9600	0.000	1	116.9600	0.000	1	117.3367	0.315	3	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CCH)	C(CCC)(COO)(H)2	C(CC[6a]H)(CCC)(H)	C(CC[6a]H)(CCHH)(CCH)	C(CCC)(COO)(H)2	C(CC[6a]H)(CCC)(H)	117.0680	0.000	1	117.0680	0.000	1	117.3367	0.315	3	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(CCH)	C(CCC)2(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5a]H)(CCHH)(CCH)	C(CCC)2(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	119.7040	0.000	1	119.7040	0.000	1	123.2470	25.106	2	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5a]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	126.7900	0.000	1	126.7900	0.000	1	123.2470	25.106	2	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CCH)	C(CCC)(COO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(CCH)	C(CCC)(COO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	123.6520	1.437	2	123.6520	2.065	2	123.9054	5.758	7	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CCO)	C(CCC)(COO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(CCO)	C(CCC)(COO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	125.2695	0.565	2	125.2695	0.319	2	123.9054	5.758	7	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(COO)	C(CCC)(CNO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(COO)	C(CCC)(CNO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	120.7820	0.000	1	120.7820	0.000	1	123.9054	5.758	7	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.3565	4.260	2	124.3565	18.150	2	123.9054	5.758	7	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CHHN)(COO)	C(CCC)(NHS)(H)2	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CHHN)(COO)	C(CCC)(NHS)(H)2	C(C[5a]C[5a]N[5a])(CCC)(H)	125.3000	0.000	1	125.3000	0.000	1	125.3000	0.000	1	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NCH)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NCH)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.7210	0.000	1	126.7210	0.000	1	125.5053	1.636	3	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NCN)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NCN)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.1710	0.000	1	124.1710	0.000	1	125.5053	1.636	3	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NHS)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(COO)	C(CCC)(NHS)(H)2	C(C[6a]C[6a]2)(CCC)(H)	125.6240	0.000	1	125.6240	0.000	1	125.5053	1.636	3	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]C)(CHHN)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]2)(CCC)(H)	C(CC[6a]C)(CHHN)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]2)(CCC)(H)	116.5020	0.000	1	116.5020	0.000	1	117.7810	3.272	2	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]H)(CHHN)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]2)(CCC)(H)	119.0600	0.000	1	119.0600	0.000	1	117.7810	3.272	2	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(CCH)	C(NC[6a]S)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(CCH)	C(NC[6a]S)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	119.1710	0.000	1	119.1710	0.000	1	123.9142	7.370	5	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(COO)	C(NC[6a]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(COO)	C(NC[6a]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	125.0890	0.874	2	125.0890	0.764	2	123.9142	7.370	5	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(COO)	C(NC[6a]S)(CCC)(H)2	C(C[6a]C[6a,6a]C[6a])(CCC)(H)	C(CC[6a]H)(CHHN)(COO)	C(NC[6a]S)(CCC)(H)2	C(C[6a]C[6a,6a]C[6a])(CCC)(H)	125.6550	0.000	1	125.6550	0.000	1	123.9142	7.370	5	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(COO)	C(NC[6a]S)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(COO)	C(NC[6a]S)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.5670	0.000	1	124.5670	0.000	1	123.9142	7.370	5	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CHHN)(CCH)	C(NC[5a]C[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CHHN)(CCH)	C(NC[5a]C[6a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	115.0790	0.000	1	115.0790	0.000	1	115.0790	0.000	1	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CC[5]C)(CCC)(H)2	C(CC[5]C)(CCH)(H)	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CC[5]C)(CCC)(H)2	C(CC[5]C)(CCH)(H)	120.3990	0.000	1	120.3990	0.000	1	120.3990	0.000	1	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[5a]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	C(CC[5a]C)(CCC)(H)2	C(CC[5a]C)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	C(CC[5a]C)(CCC)(H)2	C(CC[5a]C)(CCH)(H)	115.0800	0.000	1	115.0800	0.000	1	115.0800	0.000	1	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2)(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6a]C[6a]2)(CC[6]C)(H)	123.6395	0.483	2	123.6395	0.233	2	123.6395	0.233	2	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6]-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[6]C[6]2)(CHHN)(CCH)	C(NC[6a]S)(CC[6]C)(H)2	C(CC[6a]C)(CC[6]C)(H)	C(C[6]C[6]2)(CHHN)(CCH)	C(NC[6a]S)(CC[6]C)(H)2	C(CC[6a]C)(CC[6]C)(H)	118.6230	0.000	1	118.6230	0.000	1	118.6230	0.000	1	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CC[6a]O)(H)2	C(CC[6a]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CC[6a]O)(H)2	C(CC[6a]C)(CC[6a]O)(H)	122.4740	0.000	1	122.4740	0.000	1	120.4870	8.533	3	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(COO)(H)2	C(CC[6a]C)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(COO)(H)2	C(CC[6a]C)(COO)(H)	121.8540	0.000	1	121.8540	0.000	1	120.4870	8.533	3	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)2(H)2	C(CC[6a]C)2(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)2(H)2	C(CC[6a]C)2(H)	117.1330	0.000	1	117.1330	0.000	1	120.4870	8.533	3	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:N-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CHN)	C(CC[6a]C)(CC[6]O)(H)2	C(CC[6a]C)(NC[6]S)(H)	C(C[6a]C[6a]2)(CCHH)(CHN)	C(CC[6a]C)(CC[6]O)(H)2	C(CC[6a]C)(NC[6]S)(H)	120.9120	0.000	1	120.9120	0.000	1	120.9120	0.000	1	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(CC[6a]C)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(CC[6a]C)(CCC)(H)	119.1430	0.000	1	119.1430	0.000	1	119.1430	0.000	1	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	N-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]H)(CCHH)(CCH)	C(CCN)(CNO)(H)2	C(CCN)(CCO)(H)	C(NC[6a]H)(CCHH)(CCH)	C(CCN)(CNO)(H)2	C(CCN)(CCO)(H)	121.6305	0.722	8	121.6305	0.522	8	121.6305	0.522	8	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:1:	N[5]-3:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(N[5]C[5]2)(CN[5a]HH)(CCH)	C(N[5a]C[5a]N[5a])(CN[5]C)(H)2	C(CN[5]C)(CCO)(H)	C(N[5]C[5]2)(CN[5a]HH)(CCH)	C(N[5a]C[5a]N[5a])(CN[5]C)(H)2	C(CN[5]C)(CCO)(H)	121.0370	0.000	1	121.0370	0.000	1	121.0370	0.000	1	121.7407	10.552	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:2:	C[6a]-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:C-3:C-2:	C(C[6a]C[6a]2)(CHHN)(CCC)	C(CC[6a]C)(NHS)(H)2	C(CC[6a]C)(CCC)(CC)	C(C[6a]C[6a]2)(CHHN)(CCC)	C(CC[6a]C)(NHS)(H)2	C(CC[6a]C)(CCC)(CC)	121.2690	0.000	1	121.2690	0.000	1	121.2690	0.000	1	119.6716	3.733	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:2:	C[6a]-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:C-3:O-2:	C(C[6a]C[6a]2)(CHHN)(CCO)	C(CC[6a]C)(NCS)(H)2	C(CC[6a]C)(CCH)(OC)	C(C[6a]C[6a]2)(CHHN)(CCO)	C(CC[6a]C)(NCS)(H)2	C(CC[6a]C)(CCH)(OC)	120.7690	0.288	3	120.7690	0.083	3	120.7690	0.083	3	119.6716	3.733	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:2:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-2:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CN)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CN)	122.5630	0.000	1	122.5630	0.000	1	122.5630	0.000	1	119.6716	3.733	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:2:	N[6]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:C-2:	C(N[6]C[6]2)(CCHH)(CCC)	C(CC[6a]O)(CN[6]C)(H)2	C(CN[6]C)(COO)(CN)	C(N[6]C[6]2)(CCHH)(CCC)	C(CC[6a]O)(CN[6]C)(H)2	C(CN[6]C)(COO)(CN)	117.7262	0.113	4	117.7262	0.013	4	117.7262	0.013	4	119.6716	3.733	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:3:	B[5]-3:C-4:C-3:	B[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(B[5]O[5]2)(CB[6a]HH)(CC[6a]2)	C(B[6a]N[6a]2)(CB[5]C)(H)2	C(C[6a]C[6a]2)2(CB[5]C)	C(B[5]O[5]2)(CB[6a]HH)(CC[6a]2)	C(B[6a]N[6a]2)(CB[5]C)(H)2	C(C[6a]C[6a]2)2(CB[5]C)	124.4520	0.000	1	124.4520	0.000	1	124.4520	0.000	1	122.4280	11.425	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6a]-3:N-3:C-3:	C(CC[6a]N)(CCHH)(COO)	C(CCC)(COO)(H)2	C(C[6a]C[6a]N[6a])(NC[5a]C[6a])(CCC)	C(CC[6a]N)(CCHH)(COO)	C(CCC)(COO)(H)2	C(C[6a]C[6a]N[6a])(NC[5a]C[6a])(CCC)	124.3060	0.000	1	124.3060	0.000	1	124.3060	0.000	1	122.4280	11.425	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:3:3:	C-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CHHN)(COO)	C(CCC)(NCO)(H)2	C(C[6a]C[6a]2)(CCC)(NCS)	C(CC[6a]N)(CHHN)(COO)	C(CCC)(NCO)(H)2	C(C[6a]C[6a]2)(CCC)(NCS)	118.5260	0.000	1	118.5260	0.000	1	118.5260	0.000	1	122.4280	11.425	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C(CC[5a]C)(CH3)(H)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C(CC[5a]C)(CH3)(H)	123.5115	0.344	2	123.5115	0.119	2	123.5115	0.119	2	121.4745	9.448	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[5a]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-4:O-1:	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C(CC[5a]C)(CCHH)(O)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C(CC[5a]C)(CCHH)(O)	118.6560	0.000	1	118.6560	0.000	1	118.6560	0.000	1	121.4745	9.448	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-4:O-1:	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(CC[6]C)(CH3)(O)	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(CC[6]C)(CH3)(O)	117.9670	0.035	2	117.9670	0.001	2	117.2817	1.410	3	121.4745	9.448	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6]-3:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-4:O-1:	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(CC[6]C)(CH3)(O)	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(CC[6]C)(CH3)(O)	115.9110	0.000	1	115.9110	0.000	1	117.2817	1.410	3	121.4745	9.448	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-4:F-1:	C(C[6a]C[6a]2)(CCHH)(CCF)	C(CC[6a]C)(CCC)(H)2	C(CC[6a]C)(CF3)(F)	C(C[6a]C[6a]2)(CCHH)(CCF)	C(CC[6a]C)(CCC)(H)2	C(CC[6a]C)(CF3)(F)	122.4430	0.000	1	122.4430	0.000	1	122.4430	0.000	1	121.4745	9.448	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:Si-4:H-1:	C(C[6a]C[6a]2)(CCHH)(CSiH)	C(CC[6a]C)2(H)2	C(CC[6a]C)(SiSi2C)(H)	C(C[6a]C[6a]2)(CCHH)(CSiH)	C(CC[6a]C)2(H)2	C(CC[6a]C)(SiSi2C)(H)	121.1430	0.000	1	121.1430	0.000	1	121.1430	0.000	1	121.4745	9.448	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CHHN)(CCH)	C(CC[6a]C)(NCC)(H)2	C(CC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)	C(CC[6a]C)(NCC)(H)2	C(CC[6a]C)(CCHH)(H)	124.6240	0.406	2	124.6240	0.165	2	124.5773	0.089	3	121.4745	9.448	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CHHN)(CCH)	C(CC[6a]C)(NCS)(H)2	C(CC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)	C(CC[6a]C)(NCS)(H)2	C(CC[6a]C)(CHHN)(H)	124.4840	0.000	1	124.4840	0.000	1	124.5773	0.089	3	121.4745	9.448	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CN[5]HH)(CCH)	C(N[5]C[5]2)(CC[6a]C)(H)2	C(CC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CN[5]HH)(CCH)	C(N[5]C[5]2)(CC[6a]C)(H)2	C(CC[6a]C)(CHHN)(H)	122.8520	0.000	1	122.8520	0.000	1	122.8520	0.000	1	121.4745	9.448	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	3:4:3:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHN)(CCH)	C(NC[6a]S)(CCC)(H)2	C(C[6a]C[6a]2)(CH3)(CCC)	C(CC[6a]C)(CHHN)(CCH)	C(NC[6a]S)(CCC)(H)2	C(C[6a]C[6a]2)(CH3)(CCC)	122.0880	0.000	1	122.0880	0.000	1	122.0880	0.000	1	122.0880	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]H)(CCHH)(CCO)	C(CCC)(COO)(H)2	C(CH3)(CCC)(O)	C(CC[6a]H)(CCHH)(CCO)	C(CCC)(COO)(H)2	C(CH3)(CCC)(O)	113.9220	0.332	2	113.9220	0.110	2	113.9220	0.110	2	122.2970	33.189	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(C[6]C[6]2H)(CCC)(H)	C(CC[6]H)(CCHH)(COO)	C(CCC)(COO)(H)2	C(C[6]C[6]2H)(CCC)(H)	125.2930	0.341	3	125.2930	0.116	3	125.2930	0.116	3	122.2970	33.189	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	4:3:1:	C-3:C-4:C-3:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]O)(CHHN)(CCH)	C(NC[5a]C[6a])(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[6a]O)(CHHN)(CCH)	C(NC[5a]C[6a])(CCC)(H)2	C(CCHH)(CCC)(H)	125.3250	0.000	1	125.3250	0.000	1	125.3250	0.000	1	122.2970	33.189	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:1:1:	4:3:1:	N-3:C-4:C-3:	C-3:C-3:H-1:H-1:	S-4:C-3:H-1:	C(NC[6a]S)(CCHH)(CHS)	C(CC[6a]C)(CCN)(H)2	C(SC[6a]OO)(CCN)(H)	C(NC[6a]S)(CCHH)(CHS)	C(CC[6a]C)(CCN)(H)2	C(SC[6a]OO)(CCN)(H)	127.0310	0.000	1	127.0310	0.000	1	127.0310	0.000	1	122.2970	33.189	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:2:1:	3:1:1:	C[5a]-3:C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]HO)(CHH)	C(C[6a]C[6a]2)(CC[5a]C)(OH)(H)	C(CC[5a]C)(H)2	C(C[5a]N[5a]O[5a])(CC[6a]HO)(CHH)	C(C[6a]C[6a]2)(CC[5a]C)(OH)(H)	C(CC[5a]C)(H)2	122.6500	0.000	1	122.6500	0.000	1	122.6500	0.000	1	122.3017	0.607	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:2:1:	3:1:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CHH)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]HO)(CHH)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(CC[6a]C)(H)2	122.1275	1.016	2	122.1275	1.032	2	122.1275	1.032	2	122.3017	0.607	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:2:1:	3:2:1:	C[6a]-3:C-4:C-3:	C-3:C-3:O-2:H-1:	C-3:C-2:H-1:	C(C[6a]C[6a]2)(CCHO)(CCH)	C(CC[6a]C)(CC[6a]O)(OH)(H)	C(CC[6a]C)(CC)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)	C(CC[6a]C)(CC[6a]O)(OH)(H)	C(CC[6a]C)(CC)(H)	121.2420	0.000	1	121.2420	0.000	1	121.2420	0.000	1	121.2420	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:2:1:	3:3:1:	C-3:C-4:N-3:	C-3:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHO)(NOO)	C(CCN)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6a]H)(CCHO)(NOO)	C(CCN)(COO)(OH)(H)	C(C[6a]C[6a]2)(CCN)(H)	129.2730	0.000	1	129.2730	0.000	1	129.2730	0.000	1	120.5358	24.719	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:2:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:C-3:O-2:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CCH)	C(CC[6a]C)(CNO)(OH)(H)	C(CC[6a]C)(CCH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)	C(CC[6a]C)(CNO)(OH)(H)	C(CC[6a]C)(CCH)(H)	119.7300	0.000	1	119.7300	0.000	1	119.7300	0.000	1	120.5358	24.719	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:2:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:N-2:H-1:	C[5a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[5a]H)	C(C[6a]C[6a]2)(CC[6a]C)(NC)(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[5a]H)	C(C[6a]C[6a]2)(CC[6a]C)(NC)(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	117.5550	0.000	1	117.5550	0.000	1	117.5550	0.000	1	120.5358	24.719	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:2:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)	C(C[6a]C[6a]N[6a])(CC[6a]C)(OC)(H)	C(CC[6a]C)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)	C(C[6a]C[6a]N[6a])(CC[6a]C)(OC)(H)	C(CC[6a]C)(CCH)(H)	118.0605	0.865	2	118.0605	0.748	2	118.0605	0.748	2	120.5358	24.719	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:2:1:	3:3:3:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]HO)(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(CC[6a]C)(COO)(NCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(CC[6a]C)(COO)(NCH)	117.6920	0.406	2	117.6920	0.165	2	117.6920	0.165	2	118.0738	0.562	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:2:1:	3:3:3:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]HO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(OB)(H)	C(C[6a]C[6a]2)(CC[6a]C)2	C(C[6a]C[6a]2)(CC[6a]HO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(OB)(H)	C(C[6a]C[6a]2)(CC[6a]C)2	118.4555	0.969	2	118.4555	0.940	2	118.4555	0.940	2	118.0738	0.562	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:2:1:	4:3:1:	N[5a]-3:C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C[5]-4:C-3:H-1:	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	C(C[6a]C[6a]2)(CN[5a]C)(OC)(H)	C(C[5]C[5]2Fe)(CN[5a]C)(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	C(C[6a]C[6a]2)(CN[5a]C)(OC)(H)	C(C[5]C[5]2Fe)(CN[5a]C)(H)	126.7620	0.000	1	126.7620	0.000	1	126.7620	0.000	1	126.7620	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:1:1:	C-3:C-4:C-3:	C-3:C-3:C-3:H-1:	C-3:H-1:O-1:	C(CC[6a]H)(CCCH)(CHO)	C(CCC)(COO)2(H)	C(CCC)(H)(O)	C(CC[6a]H)(CCCH)(CHO)	C(CCC)(COO)2(H)	C(CCC)(H)(O)	117.0850	0.000	1	117.0850	0.000	1	117.0850	0.000	1	117.0850	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:2:2:	S-3:C-4:C-3:	C-3:C-3:N-3:H-1:	C-3:O-2:O-2:	C(SC[5x3,5x5,20x6]Co)(CCHN)(COO)	C(CCS)(COO)(NHS)(H)	C(CCS)(OCo)(OC)	C(SC[5x3,5x5,20x6]Co)(CCHN)(COO)	C(CCS)(COO)(NHS)(H)	C(CCS)(OCo)(OC)	125.3010	0.000	1	125.3010	0.000	1	125.3010	0.000	1	125.3010	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(CHO)	C(CCC)(COO)2(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCCH)(CHO)	C(CCC)(COO)2(H)	C(C[6a]C[6a]2)(CCC)(H)	126.5230	0.000	1	126.5230	0.000	1	126.5230	0.000	1	123.6232	6.358	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C(CC[6a]C)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C(CC[6a]C)(CCH)(H)	119.6160	0.000	1	119.6160	0.000	1	119.6160	0.000	1	123.6232	6.358	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:N-3:Cl-1:	C(C[6a]C[6a]2)(CC[6a]2H)(CClN)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(CC[6a]C)(NCS)(Cl)	C(C[6a]C[6a]2)(CC[6a]2H)(CClN)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(CC[6a]C)(NCS)(Cl)	123.3960	0.000	1	123.3960	0.000	1	123.3960	0.000	1	123.6232	6.358	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	N[5]-3:C-3:Br-1:	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Br)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(N[5]C[5]2)(CC[6a]C)(Br)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Br)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(N[5]C[5]2)(CC[6a]C)(Br)	124.3940	0.000	1	124.3940	0.000	1	124.3940	0.000	1	123.6232	6.358	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	N[5]-3:C-3:Cl-1:	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Cl)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(N[5]C[5]2)(CC[6a]C)(Cl)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Cl)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C(N[5]C[5]2)(CC[6a]C)(Cl)	124.1870	0.000	1	124.1870	0.000	1	124.1870	0.000	1	123.6232	6.358	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:3:3:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)2	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)2	123.9955	0.859	2	123.9955	0.738	2	125.2860	5.789	5	125.2860	5.789	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:3:3:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]C)2	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]C)2	126.1463	2.904	3	126.1463	8.433	3	125.2860	5.789	5	125.2860	5.789	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)	C(CC[6a]C)(CC[6a]O)2(H)	C(CC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)	C(CC[6a]C)(CC[6a]O)2(H)	C(CC[6a]C)(CH3)(H)	119.4460	0.000	1	119.4460	0.000	1	119.4460	0.000	1	122.7945	22.425	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:4:1:	N[5a]-3:C-4:C-3:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C(N[5a]C[5a]2)(CCCH)(CCH)	C(CN[5a]C)(CCH)2(H)	C(CN[5a]C)(CCCH)(H)	C(N[5a]C[5a]2)(CCCH)(CCH)	C(CN[5a]C)(CCH)2(H)	C(CN[5a]C)(CCCH)(H)	126.1430	0.000	1	126.1430	0.000	1	126.1430	0.000	1	122.7945	22.425	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:4:3:	N[5]-3:C-4:C-3:	C[6a]-3:C-3:C-3:H-1:	C-3:C-4:C-3:	C(N[5]C[5]2)(CC[6a]CH)(CCC)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(CN[5]C)(CH3)(CCH)	C(N[5]C[5]2)(CC[6a]CH)(CCC)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(CN[5]C)(CH3)(CCH)	120.9040	0.000	1	120.9040	0.000	1	120.9040	0.000	1	120.9040	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:1:	3:4:4:	N[5a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:C-4:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CN[5a]C)(H)	C(CN[5a]C)(CH3)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CN[5a]C)(H)	C(CN[5a]C)(CH3)2	127.2370	0.000	1	127.2370	0.000	1	127.2370	0.000	1	127.2370	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:2:	3:3:3:	C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2O)(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]C)(OB)	C(C[6a]C[6a]2)(CC[6a]C)2	C(C[6a]C[6a]2)(CC[6a]2O)(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]C)(OB)	C(C[6a]C[6a]2)(CC[6a]C)2	122.6840	0.000	1	122.6840	0.000	1	122.6840	0.000	1	122.6840	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:4:	3:1:1:	B[5]-3:C-4:C-3:	C[6a]-3:C-3:C-3:C-4:	C-3:H-1:H-1:	C(B[5]O[5]2)(CC[6a]CC)(CHH)	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C(CB[5]C)(H)2	C(B[5]O[5]2)(CC[6a]CC)(CHH)	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C(CB[5]C)(H)2	123.2180	0.000	1	123.2180	0.000	1	123.2180	0.000	1	123.2180	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:3:4:	3:3:3:	C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:C-4:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]C)(CHHO)	C(C[6a]C[6a]2)(CC[6a]C)2	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]C)(CHHO)	C(C[6a]C[6a]2)(CC[6a]C)2	128.0240	0.000	1	128.0240	0.000	1	128.0240	0.000	1	128.0240	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:3:4:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-3:C-4:H-1:	N[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]H)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)(H)	C(N[5]C[5]2)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]H)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)(H)	C(N[5]C[5]2)(CC[6a]C)(H)	122.6370	1.059	2	122.6370	1.122	2	122.6370	1.122	2	122.6370	1.122	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C(CC[5]C)(CCCN)(H)2	C(CC[5]C)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C(CC[5]C)(CCCN)(H)2	C(CC[5]C)(H)2	121.1605	0.097	2	121.1605	0.009	2	122.0743	1.124	4	122.1321	1.962	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)2	122.9880	0.151	2	122.9880	0.023	2	122.0743	1.124	4	122.1321	1.962	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:C-4:F-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CCFH)(CHH)	C(CC[6a]C)(CHHO)(F)(H)	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCFH)(CHH)	C(CC[6a]C)(CHHO)(F)(H)	C(CC[6a]C)(H)2	120.1690	0.000	1	120.1690	0.000	1	120.1690	0.000	1	122.1321	1.962	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:Cl-1:H-1:	C(C[6a]C[6a]2)(CCHH)(CClH)	C(CC[6a]C)(CCHS)(H)2	C(CC[6a]C)(Cl)(H)	C(C[6a]C[6a]2)(CCHH)(CClH)	C(CC[6a]C)(CCHS)(H)2	C(CC[6a]C)(Cl)(H)	122.3480	0.000	1	122.3480	0.000	1	122.3480	0.000	1	122.1321	1.962	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCCO)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCCO)(H)2	C(CC[6a]C)(H)2	121.0365	0.344	2	121.0365	0.119	2	122.0742	1.085	10	122.1321	1.962	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(H)2	122.3969	1.059	7	122.3969	1.122	7	122.0742	1.085	10	122.1321	1.962	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCHO)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]C)(CCHO)(H)2	C(CC[6a]C)(H)2	121.8910	0.000	1	121.8910	0.000	1	122.0742	1.085	10	122.1321	1.962	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:S-4:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CHHS)(CHH)	C(CC[6a]C)(SCOO)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CHH)	C(CC[6a]C)(SCOO)(H)2	C(CC[6a]C)(H)2	120.8620	0.000	1	120.8620	0.000	1	120.8620	0.000	1	122.1321	1.962	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:1:1:	N[5a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	C(CN[5a]C)(CCHH)(H)2	C(CN[5a]C)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	C(CN[5a]C)(CCHH)(H)2	C(CN[5a]C)(H)2	125.9590	0.000	1	125.9590	0.000	1	125.9590	0.000	1	122.1321	1.962	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:2:1:	B[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:O-2:H-1:	C(B[5]O[5]2)(CCHH)(CHO)	C(CB[5]C)(CCHH)(H)2	C(CB[5]C)(OC[6a])(H)	C(B[5]O[5]2)(CCHH)(CHO)	C(CB[5]C)(CCHH)(H)2	C(CB[5]C)(OC[6a])(H)	122.0560	0.000	1	122.0560	0.000	1	122.0560	0.000	1	119.7340	10.783	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:2:1:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:O-2:O-1:	C(C[5]N[5,5]C[5])(CCHH)(COO)	C(CC[5]C)(CCCH)(H)2	C(CC[5]C)(OC)(O)	C(C[5]N[5,5]C[5])(CCHH)(COO)	C(CC[5]C)(CCCH)(H)2	C(CC[5]C)(OC)(O)	117.4120	0.000	1	117.4120	0.000	1	117.4120	0.000	1	119.7340	10.783	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:2:2:	C[5a]-3:C-4:C-3:	C-3:C-4:F-1:F-1:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	C(CC[5a]C)(CCFF)(F)2	C(CC[5a]C)(CN)2	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	C(CC[5a]C)(CCFF)(F)2	C(CC[5a]C)(CN)2	117.1210	0.936	2	117.1210	0.876	2	117.1210	0.876	2	118.6007	7.006	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:O-2:C-2:	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(OC[6a])(CC)	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(OC[6a])(CC)	121.5600	0.000	1	121.5600	0.000	1	121.5600	0.000	1	118.6007	7.006	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:O-2:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(OC[6a])(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(OC[6a])(CCHH)	120.2710	0.000	1	120.2710	0.000	1	120.2710	0.000	1	120.2710	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(CCN)(H)	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(CCN)(H)	120.5340	0.000	1	120.5340	0.000	1	117.6440	16.704	2	120.1281	9.408	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(CCH)(H)	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(CCH)(H)	114.7540	0.000	1	114.7540	0.000	1	117.6440	16.704	2	120.1281	9.408	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:N-3:O-1:	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(NCS)(O)	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(NCS)(O)	117.4610	0.000	1	117.4610	0.000	1	117.4610	0.000	1	120.1281	9.408	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCHH)(CCH)	C(CC[6]C)(CHHO)(H)2	C(CC[5]H)(CC[6]C)(H)	C(C[6]C[6]2)(CCHH)(CCH)	C(CC[6]C)(CHHO)(H)2	C(CC[5]H)(CC[6]C)(H)	119.6010	0.000	1	119.6010	0.000	1	119.6010	0.000	1	120.1281	9.408	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[5,6a]C[6a])(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(COO)(H)	C(C[6a]C[5,6a]C[6a])(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(COO)(H)	126.0470	0.000	1	126.0470	0.000	1	122.1845	7.304	4	120.1281	9.408	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CCC)(H)	122.0550	0.000	1	122.0550	0.000	1	122.1845	7.304	4	120.1281	9.408	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CCH)(H)	120.3830	0.000	1	120.3830	0.000	1	122.1845	7.304	4	120.1281	9.408	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)2(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)2(H)	120.2530	0.000	1	120.2530	0.000	1	122.1845	7.304	4	120.1281	9.408	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:N-3:H-1:	C(C[6a]N[6a]2)(CCHH)(CHN)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(NHH)(H)	C(C[6a]N[6a]2)(CCHH)(CHN)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(NHH)(H)	120.0650	0.000	1	120.0650	0.000	1	120.0650	0.000	1	120.1281	9.408	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:2:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:O-2:	C(C[6a]C[6a]2)(CCHH)(CCO)	C(CC[6a]C)(CHHN)(H)2	C(CC[6a]C)(CCH)(OC)	C(C[6a]C[6a]2)(CCHH)(CCO)	C(CC[6a]C)(CHHN)(H)2	C(CC[6a]C)(CCH)(OC)	120.2240	0.000	1	120.2240	0.000	1	120.2240	0.000	1	120.2240	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:3:	N[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:C-3:	C(N[5]C[5]2)(CCHH)(CCC)	C(CN[5]C)(CCHH)(H)2	C(CN[5]C)(CCC)(COO)	C(N[5]C[5]2)(CCHH)(CCC)	C(CN[5]C)(CCHH)(H)2	C(CN[5]C)(CCC)(COO)	120.4810	0.000	1	120.4810	0.000	1	120.4810	0.000	1	120.1610	0.205	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:3:3:	N[6]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:C-3:	C(N[6]C[6]2)(CCHH)(CCC)	C(CN[6]C)(CCHH)(H)2	C(CN[6]C)(CCC)(COO)	C(N[6]C[6]2)(CCHH)(CCC)	C(CN[6]C)(CCHH)(H)2	C(CN[6]C)(CCC)(COO)	119.8410	0.000	1	119.8410	0.000	1	119.8410	0.000	1	120.1610	0.205	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(CCHH)(H)	C(C[5]C[5]2)(CCHH)(CCH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(CCHH)(H)	124.0060	0.000	1	124.0060	0.000	1	124.0060	0.000	1	123.9095	6.331	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[5]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:O-1:	C(C[5]C[5]O[5])(CCHH)(CCO)	C(CC[5]C)(CCCH)(H)2	C(CC[5]C)(CH3)(O)	C(C[5]C[5]O[5])(CCHH)(CCO)	C(CC[5]C)(CCCH)(H)2	C(CC[5]C)(CH3)(O)	117.3990	0.000	1	117.3990	0.000	1	117.3990	0.000	1	123.9095	6.331	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:Br-1:	C(C[6a]C[6a]2)(CCHH)(CBrC)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CCHH)(Br)	C(C[6a]C[6a]2)(CCHH)(CBrC)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CCHH)(Br)	121.6610	0.000	1	121.6610	0.000	1	121.6610	0.000	1	123.9095	6.331	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CC3)(H)2	C(CC[6a]C)(CHHO)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CC3)(H)2	C(CC[6a]C)(CHHO)(H)	123.3840	0.000	1	123.3840	0.000	1	124.2595	1.667	11	123.9095	6.331	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCCO)(H)2	C(CC[6a]C)(CCCO)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCCO)(H)2	C(CC[6a]C)(CCCO)(H)	125.3415	1.008	2	125.3415	1.015	2	124.2595	1.667	11	123.9095	6.331	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CCHH)(H)	125.0425	0.410	4	125.0425	0.168	4	124.2595	1.667	11	123.9095	6.331	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CHHN)(H)	124.1630	0.000	1	124.1630	0.000	1	124.2595	1.667	11	123.9095	6.331	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CHHO)(H)2	C(CC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)(CHHO)(H)2	C(CC[6a]C)(CHHN)(H)	122.8183	1.295	3	122.8183	1.677	3	124.2595	1.667	11	123.9095	6.331	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:1:	S[6]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(S[6]C[6,6a]2)(CCHH)(CCH)	C(CS[6]C)(CCHH)(H)2	C(CS[6]C)(CCHH)(H)	C(S[6]C[6,6a]2)(CCHH)(CCH)	C(CS[6]C)(CCHH)(H)2	C(CS[6]C)(CCHH)(H)	128.7220	0.000	1	128.7220	0.000	1	128.7220	0.000	1	123.9095	6.331	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:2:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:C-2:	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CF3)(CC)	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CF3)(CC)	120.9160	0.000	1	120.9160	0.000	1	120.9160	0.000	1	121.4627	4.571	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:2:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:Ge-2:	C(C[6a]C[6a]2)(CCHH)(CGeC)	C(CC[6a]C)(CH3)(H)2	C(CC[6a]C)(CCHH)(GeBr)	C(C[6a]C[6a]2)(CCHH)(CGeC)	C(CC[6a]C)(CH3)(H)2	C(CC[6a]C)(CCHH)(GeBr)	123.8210	0.000	1	123.8210	0.000	1	123.8210	0.000	1	121.4627	4.571	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:2:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:O-2:	C(C[6a]C[6a]2)(CCHH)(CCO)	C(CC[6a]C)(CC3)(H)2	C(CC[6a]C)(CCHH)(OSi)	C(C[6a]C[6a]2)(CCHH)(CCO)	C(CC[6a]C)(CC3)(H)2	C(CC[6a]C)(CCHH)(OSi)	119.6510	0.000	1	119.6510	0.000	1	119.6510	0.000	1	121.4627	4.571	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:3:	C[6]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:C-3:	C(C[6]N[6]2)(CCHH)(CCC)	C(CC[6]C)(CCHH)(H)2	C(CC[6]C)(CCFF)(CCC)	C(C[6]N[6]2)(CCHH)(CCC)	C(CC[6]C)(CCHH)(H)2	C(CC[6]C)(CCFF)(CCC)	130.4545	0.155	2	130.4545	0.024	2	130.4545	0.024	2	127.2647	13.574	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:3:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CH3)(H)2	C(CC[6a]C)(CCHH)(CNO)	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CH3)(H)2	C(CC[6a]C)(CCHH)(CNO)	124.0520	0.000	1	124.0520	0.000	1	124.0750	0.001	2	127.2647	13.574	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:3:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CH3)(H)2	C(CC[6a]C)(CCHH)(CPdN)	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CH3)(H)2	C(CC[6a]C)(CCHH)(CPdN)	124.0980	0.000	1	124.0980	0.000	1	124.0750	0.001	2	127.2647	13.574	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:4:	C[6a]-3:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CH3)(H)2	C(CC[6a]C)(CHHO)(CF3)	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CH3)(H)2	C(CC[6a]C)(CHHO)(CF3)	124.8110	0.000	1	124.8110	0.000	1	124.8110	0.000	1	123.9055	1.640	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:1:1:	3:4:4:	C[6a]-3:C-4:C-3:	C-3:N-4:H-1:H-1:	C-3:Si-4:C-4:	C(C[6a]C[6a]2)(CHHN)(CSiC)	C(CC[6a]C)(NCHH)(H)2	C(CC[6a]C)(SiC3)(CH3)	C(C[6a]C[6a]2)(CHHN)(CSiC)	C(CC[6a]C)(NCHH)(H)2	C(CC[6a]C)(SiC3)(CH3)	123.0000	0.000	1	123.0000	0.000	1	123.0000	0.000	1	123.9055	1.640	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:2:2:	3:4:1:	C[6a]-3:C-4:C-3:	C-3:C-4:C-2:C-2:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CC3)(CCH)	C(CC[6a]C)(CH3)(CN)2	C(CC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(CC3)(CCH)	C(CC[6a]C)(CH3)(CN)2	C(CC[6a]C)(CH3)(H)	121.0320	0.000	1	121.0320	0.000	1	121.0320	0.000	1	121.0320	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:2:2:	3:4:3:	C[6a]-3:C-4:C-3:	C-3:C-4:C-2:C-2:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CC3)(CCC)	C(CC[6a]C)(CCHH)(CN)2	C(CC[6a]C)(CHHO)(COO)	C(C[6a]C[6a]2)(CC3)(CCC)	C(CC[6a]C)(CCHH)(CN)2	C(CC[6a]C)(CHHO)(COO)	123.7240	0.000	1	123.7240	0.000	1	123.7240	0.000	1	123.7240	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:3:1:	3:2:1:	C-3:C-4:C-3:	C-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CCCH)(COO)	C(CC[6a]O)(CCHH)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]H)(CCCH)(COO)	C(CC[6a]O)(CCHH)(CCC)(H)	C(CCC)(OC)(O)	115.2860	0.000	1	115.2860	0.000	1	115.2860	0.000	1	115.2860	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(COO)	C(CC[6a]O)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCCH)(COO)	C(CC[6a]O)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	128.8710	0.000	1	128.8710	0.000	1	128.8710	0.000	1	128.8710	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:N-4:C-4:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CCHN)(CHH)	C(CC[6a]C)(NCHH)(CH3)(H)	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHN)(CHH)	C(CC[6a]C)(NCHH)(CH3)(H)	C(CC[6a]C)(H)2	122.9200	0.000	1	122.9200	0.000	1	122.9200	0.000	1	122.9200	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:1:	3:2:2:	C[6a]-3:C-4:C-3:	C-3:C-4:C-4:H-1:	C-3:C-2:C-2:	C(C[6a]C[6a]2)(CCCH)(CCC)	C(CC[6a]C)(CCCH)2(H)	C(CC[6a]C)(CN)2	C(C[6a]C[6a]2)(CCCH)(CCC)	C(CC[6a]C)(CCCH)2(H)	C(CC[6a]C)(CN)2	121.6030	0.000	1	121.6030	0.000	1	121.6030	0.000	1	121.6030	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:1:	3:3:1:	C[5]-3:C-4:C-3:	C-3:C-4:C-4:H-1:	C-3:C-3:H-1:	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	C(CC[5]C)(CH3)2(H)	C(CC[5]C)(CCH)(H)	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	C(CC[5]C)(CH3)2(H)	C(CC[5]C)(CCH)(H)	119.9450	0.000	1	119.9450	0.000	1	119.9450	0.000	1	119.9450	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:1:	3:4:1:	C[5]-3:C-4:C-3:	C-3:C-4:C-4:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5])(CCCH)(CCH)	C(CC[5]C)(CH3)2(H)	C(CC[5]C)(CCoCH)(H)	C(C[5]C[5]N[5])(CCCH)(CCH)	C(CC[5]C)(CH3)2(H)	C(CC[5]C)(CCoCH)(H)	122.9340	0.000	1	122.9340	0.000	1	122.9340	0.000	1	122.9340	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:2:	3:1:1:	C[5]-3:C-4:C-3:	C-3:C-4:C-4:O-2:	C-3:H-1:H-1:	C(C[5]C[5]2)(CCCO)(CHH)	C(CC[5]C)(CH3)2(OH)	C(CC[5]C)(H)2	C(C[5]C[5]2)(CCCO)(CHH)	C(CC[5]C)(CH3)2(OH)	C(CC[5]C)(H)2	121.9030	0.000	1	121.9030	0.000	1	121.9030	0.000	1	121.9030	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:3:	3:2:2:	C[6a]-3:C-4:C-3:	C-3:C-4:C-4:C-3:	C-3:C-2:C-2:	C(C[6a]C[6a]2)(CC3)(CCC)	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC[6a]C)(CN)2	C(C[6a]C[6a]2)(CC3)(CCC)	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(CC[6a]C)(CN)2	122.4100	0.000	1	122.4100	0.000	1	122.4100	0.000	1	122.4100	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:3:	3:3:1:	C-3:C-4:C-3:	N-3:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC[6a]H)(CCCN)(CCH)	C(NC[6a]S)(CH3)2(CCC)	C(CC[6a]C)(CCC)(H)	C(CC[6a]H)(CCCN)(CCH)	C(NC[6a]S)(CH3)2(CCC)	C(CC[6a]C)(CCC)(H)	120.0747	0.863	3	120.0747	0.745	3	120.0747	0.745	3	120.0913	0.696	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:3:	3:3:1:	C-3:C-4:C-3:	N-3:C-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCN)(CCH)	C(NC[6a]S)(CH3)2(CCC)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCCN)(CCH)	C(NC[6a]S)(CH3)2(CCC)	C(C[6a]C[6a]2)(CCC)(H)	120.1080	0.997	3	120.1080	0.994	3	120.1080	0.994	3	120.0913	0.696	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:4:	3:1:1:	C[6a]-3:C-4:C-3:	C-3:N-4:C-4:C-4:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CCCN)(CHH)	C(CC[6a]C)(NCHH)(CH3)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCCN)(CHH)	C(CC[6a]C)(NCHH)(CH3)2	C(CC[6a]C)(H)2	121.3867	2.009	3	121.3867	4.036	3	121.3867	4.036	3	121.3867	4.036	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:4:	3:4:1:	C[5]-3:C-4:C-3:	C-3:C-4:C-4:C-4:	C-3:C-4:H-1:	C(C[5]C[5]P[5])(CC3)(CCH)	C(CC[5]C)(CH3)3	C(CC[5]C)(CC3)(H)	C(C[5]C[5]P[5])(CC3)(CCH)	C(CC[5]C)(CH3)3	C(CC[5]C)(CC3)(H)	118.5775	0.185	2	118.5775	0.034	2	118.5775	0.034	2	118.5775	0.034	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	3:4:4:4:	3:4:3:	C[5]-3:C-4:C-3:	C-3:C-4:C-4:C-4:	C-3:C-4:C-3:	C(C[5]C[5]S[5])(CC3)(CCC)	C(CC[5]C)(CH3)3	C(CC[5]C)(CH3)(CCH)	C(C[5]C[5]S[5])(CC3)(CCC)	C(CC[5]C)(CH3)3	C(CC[5]C)(CH3)(CCH)	118.4080	0.000	1	118.4080	0.000	1	118.4080	0.000	1	118.4080	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	2:3:2:	N-3:C-4:C-3:	C-4:C-3:H-1:H-1:	N-2:C-3:O-2:	C(NC[6a]Ni)(CCHH)(CNO)	C(CCCH)(CCN)(H)2	C(NC[6a])(CCN)(ONi)	C(NC[6a]Ni)(CCHH)(CNO)	C(CCCH)(CCN)(H)2	C(NC[6a])(CCN)(ONi)	121.2240	0.000	1	121.2240	0.000	1	120.3673	0.593	3	120.3673	0.593	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	2:3:2:	N-3:C-4:C-3:	C-4:C-3:H-1:H-1:	N-2:C-3:O-2:	C(NC[6a]Ni)(CCHH)(CNO)	C(CH3)(CCN)(H)2	C(NC[6a])(CCN)(ONi)	C(NC[6a]Ni)(CCHH)(CNO)	C(CH3)(CCN)(H)2	C(NC[6a])(CCN)(ONi)	119.9390	0.293	2	119.9390	0.086	2	120.3673	0.593	3	120.3673	0.593	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	2:4:3:	S-3:C-4:C-3:	C-4:C-3:H-1:H-1:	Se-2:C-4:C-3:	C(SC[6a]O)(CCHH)(CSeC)	C(CCHH)(CCS)(H)2	C(SeC[6a])(CCCO)(CCS)	C(SC[6a]O)(CCHH)(CSeC)	C(CCHH)(CCS)(H)2	C(SeC[6a])(CCCO)(CCS)	125.9320	0.000	1	125.9320	0.000	1	125.9320	0.000	1	125.9320	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	B[5]-3:C-4:C-3:	S-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(B[5]O[5]2)(CHHS)(CHH)	C(SC[6a]OO)(CB[5]C)(H)2	C(CB[5]C)(H)2	C(B[5]O[5]2)(CHHS)(CHH)	C(SC[6a]OO)(CB[5]C)(H)2	C(CB[5]C)(H)2	120.3710	0.000	1	120.3710	0.000	1	120.3710	0.000	1	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]O)(CCHH)(CHH)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	C(CC[6a]O)(CCHH)(CHH)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	124.8800	0.000	1	124.8800	0.000	1	123.6215	3.168	2	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]O)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCC)(H)2	C(CC[6a]O)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCC)(H)2	122.3630	0.000	1	122.3630	0.000	1	123.6215	3.168	2	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:O-1:	C(CC[5a]H)(CCHH)(CHO)	C(CCHH)(CCC)(H)2	C(CCC)(H)(O)	C(CC[5a]H)(CCHH)(CHO)	C(CCHH)(CCC)(H)2	C(CCC)(H)(O)	117.9000	0.000	1	117.9000	0.000	1	117.9000	0.000	1	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C-3:C-4:C-3:	Si-4:C-3:H-1:H-1:	C-3:O-1:O-1:	C(CC[6]C)(CSiHH)(COO)	C(SiC[6a]CC)(CCC)(H)2	C(CCC)(O)2	C(CC[6]C)(CSiHH)(COO)	C(SiC[6a]CC)(CCC)(H)2	C(CCC)(O)2	115.2210	0.311	2	115.2210	0.097	2	115.2210	0.097	2	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[5,6a]C[6a])(CCHH)(CHH)	C(CC[3]HH)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[5,6a]C[6a])(CCHH)(CHH)	C(CC[3]HH)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	122.4090	0.000	1	122.4090	0.000	1	120.6545	6.157	2	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]HN)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHH)(CHH)	C(CC[6a]HN)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	118.9000	0.000	1	118.9000	0.000	1	120.6545	6.157	2	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	C(C[5]C[5]N[5]H)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	C(C[5]C[5]N[5]H)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	120.9690	0.000	1	120.9690	0.000	1	120.6295	0.231	2	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	C(C[5]C[5a]C[5]2)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	C(C[5]C[5a]C[5]2)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	120.2900	0.000	1	120.2900	0.000	1	120.6295	0.231	2	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CC[6]HH)(CHH)	C(C[6]C[6]2C)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6]HH)(CHH)	C(C[6]C[6]2C)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	120.7010	0.000	1	120.7010	0.000	1	120.7010	0.000	1	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	N[6]-4:C-3:H-1:H-1:	C-3:F-1:H-1:	C(C[6a]C[6a]2)(CN[6]HH)(CFH)	C(N[6]C[6]2H)(CC[6a]C)(H)2	C(CC[6a]C)(F)(H)	C(C[6a]C[6a]2)(CN[6]HH)(CFH)	C(N[6]C[6]2H)(CC[6a]C)(H)2	C(CC[6a]C)(F)(H)	114.9580	0.000	1	114.9580	0.000	1	114.9580	0.000	1	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:1:1:	C[6a]-3:C-4:C-3:	S-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CHHS)(CHH)	C(SC[6a]OO)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CHH)	C(SC[6a]OO)(CC[6a]C)(H)2	C(CC[6a]C)(H)2	120.2575	0.118	2	120.2575	0.014	2	120.2575	0.014	2	119.6213	8.601	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6]H)(CCHH)(COO)	C(CCHH)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6]H)(CCHH)(COO)	C(CCHH)(CCC)(H)2	C(CCC)(OC)(O)	114.3095	0.080	2	114.3095	0.006	2	115.5119	2.763	12	115.3681	2.664	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CCHH)(COO)	C(CCHN)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CCHH)(COO)	C(CCHN)(CCC)(H)2	C(CCC)(OC)(O)	115.6876	2.067	5	115.6876	4.272	5	115.5119	2.763	12	115.3681	2.664	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CCHH)(COO)	C(CC[5]HH)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CCHH)(COO)	C(CC[5]HH)(CCC)(H)2	C(CCC)(OC)(O)	118.4380	0.000	1	118.4380	0.000	1	115.5119	2.763	12	115.3681	2.664	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CCHH)(COO)	C(CH3)(CCC)(H)2	C(CCC)(OH)(O)	C(CC[6a]H)(CCHH)(COO)	C(CH3)(CCC)(H)2	C(CCC)(OH)(O)	115.0987	0.760	3	115.0987	0.578	3	115.5119	2.763	12	115.3681	2.664	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]N)(CCHH)(COO)	C(CHNO)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]N)(CCHH)(COO)	C(CHNO)(CCC)(H)2	C(CCC)(OC)(O)	115.3520	0.000	1	115.3520	0.000	1	115.5119	2.763	12	115.3681	2.664	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:1:	C-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6,6]H)(CC[5]HH)(COO)	C(C[5]C[5,6]C[5]C)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6,6]H)(CC[5]HH)(COO)	C(C[5]C[5,6]C[5]C)(CCC)(H)2	C(CCC)(OC)(O)	113.2370	0.000	1	113.2370	0.000	1	113.2370	0.000	1	115.3681	2.664	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:1:	C-3:C-4:C-3:	P-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHP)(COO)	C(PC[6a]2O)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]H)(CHHP)(COO)	C(PC[6a]2O)(CCC)(H)2	C(CCC)(OC)(O)	117.1220	0.000	1	117.1220	0.000	1	116.2215	1.622	2	115.3681	2.664	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:1:	C-3:C-4:C-3:	P-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CHHP)(COO)	C(PO3)(CCC)(H)2	C(CCC)(OH)(O)	C(CC[6a]H)(CHHP)(COO)	C(PO3)(CCC)(H)2	C(CCC)(OH)(O)	115.3210	0.000	1	115.3210	0.000	1	116.2215	1.622	2	115.3681	2.664	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:1:	C[5]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	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(CC[5]C)(OC)(O)	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(CC[5]C)(OC)(O)	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	115.3681	2.664	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:2:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:S-2:S-2:	C(CC[6a]O)(CCHH)(CSS)	C(CC[6a]HH)(CCC)(H)2	C(CCC)(SC)2	C(CC[6a]O)(CCHH)(CSS)	C(CC[6a]HH)(CCC)(H)2	C(CCC)(SC)2	124.2090	0.000	1	124.2090	0.000	1	124.2090	0.000	1	120.3582	5.209	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-2:C-2:	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]CH)(CC[6a]C)(H)2	C(CC[6a]C)(CN)2	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]CH)(CC[6a]C)(H)2	C(CC[6a]C)(CN)2	120.3220	0.000	1	120.3220	0.000	1	120.3220	0.000	1	120.3582	5.209	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:2:	C[6a]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:C-2:C-2:	C(C[6a]C[6a]2)(CC[5]HH)(CCC)	C(C[5]C[5,6a]C[5]N)(CC[6a]C)(H)2	C(CC[6a]C)(CN)2	C(C[6a]C[6a]2)(CC[5]HH)(CCC)	C(C[5]C[5,6a]C[5]N)(CC[6a]C)(H)2	C(CC[6a]C)(CN)2	119.3070	0.931	2	119.3070	0.866	2	119.3070	0.866	2	120.3582	5.209	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:2:2:	N-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:N-2:O-2:	C(NC[6a]O)(CCHH)(CNO)	C(CC[6a]HH)(CCN)(H)2	C(CCN)(NS)(OC)	C(NC[6a]O)(CCHH)(CNO)	C(CC[6a]HH)(CCN)(H)2	C(CCN)(NS)(OC)	118.6460	0.000	1	118.6460	0.000	1	118.6460	0.000	1	120.3582	5.209	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:F-1:F-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCFF)(CCC)	C(CCHH)(CCC)(F)2	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CCFF)(CCC)	C(CCHH)(CCC)(F)2	C(C[6a]C[6a]2)(CCC)(O)	113.5250	0.294	2	113.5250	0.087	2	113.5250	0.087	2	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:O-1:	C(CC[5a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(CCC)2(O)	C(CC[5a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(CCC)2(O)	116.0650	0.000	1	116.0650	0.000	1	116.0650	0.000	1	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:N-3:H-1:	C(CC[5a]H)(CCHH)(CHN)	C(CH3)(CCC)(H)2	C(CCC)(NHS)(H)	C(CC[5a]H)(CCHH)(CHN)	C(CH3)(CCC)(H)2	C(CCC)(NHS)(H)	118.7790	0.000	1	118.7790	0.000	1	118.7790	0.000	1	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:N-3:O-1:	C(CC[6a]C)(CCHH)(CNO)	C(CH3)(CCC)(H)2	C(CCC)(NCH)(O)	C(CC[6a]C)(CCHH)(CNO)	C(CH3)(CCC)(H)2	C(CCC)(NCH)(O)	111.0760	0.000	1	111.0760	0.000	1	111.0760	0.000	1	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(CCO)	C(CCCH)(CCC)(H)2	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CCHH)(CCO)	C(CCCH)(CCC)(H)2	C(C[5a]C[5a]N[5a])(CCC)(H)	124.4300	0.000	1	124.4300	0.000	1	125.9440	1.630	4	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C(CC[5a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(C[5a]C[5a]S[5a])(CCC)(H)	126.1060	0.000	1	126.1060	0.000	1	125.9440	1.630	4	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(CHN)	C(CH3)(CCC)(H)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C(CC[5a]H)(CCHH)(CHN)	C(CH3)(CCC)(H)2	C(C[5a]C[5a]S[5a])(CCC)(H)	125.7100	0.000	1	125.7100	0.000	1	125.9440	1.630	4	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(CHO)	C(CCHH)(CCC)(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5a]H)(CCHH)(CHO)	C(CCHH)(CCC)(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	127.5300	0.000	1	127.5300	0.000	1	125.9440	1.630	4	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	125.5096	0.564	5	125.5096	0.318	5	126.0427	0.512	14	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(COO)	C(CCHN)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(COO)	C(CCHN)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.2370	0.608	5	126.2370	0.369	5	126.0427	0.512	14	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(COO)	C(CC[5]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(COO)	C(CC[5]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.1920	0.000	1	126.1920	0.000	1	126.0427	0.512	14	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(COO)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(COO)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.5577	0.859	3	126.5577	0.737	3	126.0427	0.512	14	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	113.3890	0.000	1	113.3890	0.000	1	114.8225	2.704	4	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCHH)(CHH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CCHH)(CHH)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	113.6320	0.000	1	113.6320	0.000	1	114.8225	2.704	4	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	116.9080	0.000	1	116.9080	0.000	1	114.8225	2.704	4	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCHH)(CSS)	C(CC[6a]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]O)(CCHH)(CSS)	C(CC[6a]HH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	115.3610	0.000	1	115.3610	0.000	1	114.8225	2.704	4	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	N-3:C-3:O-1:	C(CC[6a]C)(CCHH)(CNO)	C(CH3)(CCC)(H)2	C(NC[6a]2)(CCC)(O)	C(CC[6a]C)(CCHH)(CNO)	C(CH3)(CCC)(H)2	C(NC[6a]2)(CCC)(O)	111.7620	0.000	1	111.7620	0.000	1	111.7620	0.000	1	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:N-3:O-1:	C(CC[6a]Cl)(CC[5]HH)(CNO)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(NCH)(O)	C(CC[6a]Cl)(CC[5]HH)(CNO)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(NCH)(O)	117.0120	0.000	1	117.0120	0.000	1	117.0120	0.000	1	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:Cl-1:	C(CC[6a]Cl)(CC[5]HH)(CNO)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(Cl)	C(CC[6a]Cl)(CC[5]HH)(CNO)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(Cl)	120.9250	0.000	1	120.9250	0.000	1	120.9250	0.000	1	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	P-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHP)(COO)	C(PC[6a]2O)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHP)(COO)	C(PC[6a]2O)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.8470	0.000	1	126.8470	0.000	1	127.0920	0.120	2	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:C-3:	P-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHP)(COO)	C(PO3)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHP)(COO)	C(PO3)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	127.3370	0.000	1	127.3370	0.000	1	127.0920	0.120	2	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:N-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(NNiH)	C(CC[6a]NiC)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6a]H)(CCHH)(NNiH)	C(CC[6a]NiC)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)	119.1220	0.000	1	119.1220	0.000	1	124.4820	57.459	2	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:N-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(NOO)	C(CH3)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6a]H)(CCHH)(NOO)	C(CH3)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)	129.8420	0.000	1	129.8420	0.000	1	124.4820	57.459	2	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C-3:C-4:N-3:	O-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(NNiC)	C(ONi3)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6a]H)(CHHO)(NNiC)	C(ONi3)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)	125.8270	0.000	1	125.8270	0.000	1	125.8270	0.000	1	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[5a]C[6a]H)(CC[6a]C)(H)2	C(CC[6a]C)(CNO)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[5a]C[6a]H)(CC[6a]C)(H)2	C(CC[6a]C)(CNO)(H)	122.5560	0.000	1	122.5560	0.000	1	121.2705	3.305	2	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]CH)(CC[6a]C)(H)2	C(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]CH)(CC[6a]C)(H)2	C(CC[6a]C)(CCO)(H)	119.9850	0.000	1	119.9850	0.000	1	121.2705	3.305	2	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	S-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CHHS)(CCH)	C(SC[6a]OO)(CC[6a]C)(H)2	C(CC[6a]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CHHS)(CCH)	C(SC[6a]OO)(CC[6a]C)(H)2	C(CC[6a]C)(CC[6a]O)(H)	120.7685	0.166	2	120.7685	0.028	2	120.7685	0.028	2	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	C[6a]-3:C-4:C-3:	S-4:C-3:H-1:H-1:	C-3:N-3:H-1:	C(C[6a]C[6a]2)(CHHS)(CHN)	C(SC[6a]OO)(CC[6a]C)(H)2	C(CC[6a]C)(NOO)(H)	C(C[6a]C[6a]2)(CHHS)(CHN)	C(SC[6a]OO)(CC[6a]C)(H)2	C(CC[6a]C)(NOO)(H)	123.3270	0.000	1	123.3270	0.000	1	123.3270	0.000	1	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	N-3:C-4:C-3:	B-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Al)(CBHH)(CCH)	C(BC[6a]3)(CCN)(H)2	C(CCN)2(H)	C(NC[6a]Al)(CBHH)(CCH)	C(BC[6a]3)(CCN)(H)2	C(CCN)2(H)	118.9150	0.000	1	118.9150	0.000	1	118.9150	0.000	1	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	N-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Al)(CCHH)(CCH)	C(CH3)(CCN)(H)2	C(CCN)2(H)	C(NC[6a]Al)(CCHH)(CCH)	C(CH3)(CCN)(H)2	C(CCN)2(H)	118.8597	0.168	4	118.8597	0.028	4	120.1153	4.351	6	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	N-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]H)(CCHH)(CCH)	C(CCCH)(CCN)(H)2	C(CC[6a]O)(CCN)(H)	C(NC[6a]H)(CCHH)(CCH)	C(CCCH)(CCN)(H)2	C(CC[6a]O)(CCN)(H)	121.4530	0.000	1	121.4530	0.000	1	120.1153	4.351	6	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	N-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]O)(CCHH)(CCH)	C(CH3)(CCN)(H)2	C(CCH)(CCN)(H)	C(NC[6a]O)(CCHH)(CCH)	C(CH3)(CCN)(H)2	C(CCH)(CCN)(H)	123.8000	0.000	1	123.8000	0.000	1	120.1153	4.351	6	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:1:	N-3:C-4:C-3:	S-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]S)(CHHS)(CCH)	C(SC[6a]OO)(CCN)(H)2	C(CC[6a]C)(CCN)(H)	C(NC[6a]S)(CHHS)(CCH)	C(SC[6a]OO)(CCN)(H)2	C(CC[6a]C)(CCN)(H)	122.8130	0.000	1	122.8130	0.000	1	122.8130	0.000	1	121.8569	24.556	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:2:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:O-2:	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(CCC)(CHH)(OC)	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(CCC)(CHH)(OC)	115.1590	0.000	1	115.1590	0.000	1	115.1590	0.000	1	120.6847	22.904	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:2:	C[6a]-3:C-4:C-3:	C[3]-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-2:	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(OS)	123.4475	0.087	2	123.4475	0.008	2	123.4475	0.008	2	120.6847	22.904	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:3:	C-3:C-4:C-3:	C-4:C-3:F-1:F-1:	C-3:C-3:C-3:	C(CC[6]C)(CCFF)(CCC)	C(CCFF)(CCC)(F)2	C(CC[6a]O)(CCC)(COO)	C(CC[6]C)(CCFF)(CCC)	C(CCFF)(CCC)(F)2	C(CC[6a]O)(CCC)(COO)	115.1700	0.000	1	115.1700	0.000	1	115.1700	0.000	1	120.5610	14.440	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:3:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(CClC)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCC)	C(CC[6a]C)(CCHH)(CClC)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCC)	115.8320	1.341	2	115.8320	1.797	2	118.7700	26.794	3	120.5610	14.440	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:3:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(CNO)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCC)	C(CC[6a]C)(CCHH)(CNO)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCC)	124.6460	0.000	1	124.6460	0.000	1	118.7700	26.794	3	120.5610	14.440	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:3:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CCHH)(COO)	C(CHNO)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(NCH)	C(CC[6a]N)(CCHH)(COO)	C(CHNO)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(NCH)	119.6560	0.000	1	119.6560	0.000	1	119.6560	0.000	1	120.5610	14.440	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:3:	C-3:C-4:N-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHH)(NHS)	C(CCHH)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(COO)	C(CC[6a]C)(CCHH)(NHS)	C(CCHH)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(COO)	122.8690	0.000	1	122.8690	0.000	1	122.8690	0.000	1	120.5610	14.440	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(CCN)	C(CC[6a]CH)(CC[6a]C)(H)2	C(CC[6a]C)(COO)(NCH)	C(C[6a]C[6a]2)(CCHH)(CCN)	C(CC[6a]CH)(CC[6a]C)(H)2	C(CC[6a]C)(COO)(NCH)	124.9320	0.000	1	124.9320	0.000	1	123.2665	5.548	2	120.5610	14.440	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(CCN)	C(CC[6a]CO)(CC[6a]C)(H)2	C(CC[6a]C)(CN[5]O)(NCH)	C(C[6a]C[6a]2)(CCHH)(CCN)	C(CC[6a]CO)(CC[6a]C)(H)2	C(CC[6a]C)(CN[5]O)(NCH)	121.6010	0.000	1	121.6010	0.000	1	123.2665	5.548	2	120.5610	14.440	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:C-3:	C[3]-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]2)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)2(CC[6a]C)	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]2)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)2(CC[6a]C)	123.8680	0.000	1	123.8680	0.000	1	123.8680	0.000	1	120.5610	14.440	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:3:	N-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(NC[6a]H)(CCHH)(CCC)	C(CH3)(CCN)(H)2	C(CCN)(CCO)(CNO)	C(NC[6a]H)(CCHH)(CCC)	C(CH3)(CCN)(H)2	C(CCN)(CCO)(CNO)	121.2040	0.000	1	121.2040	0.000	1	121.2040	0.000	1	120.5610	14.440	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:	C[3]-4:C-3:H-1:H-1:	C[6a]-3:C-3:P-4:	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]P)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(PCuCC)	C(C[6a]C[6a]2)(CC[3]HH)(CC[6a]P)	C(C[3]C[3]2H)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(PCuCC)	126.7190	0.000	1	126.7190	0.000	1	126.7190	0.000	1	122.8233	11.389	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:	S-4:C-3:H-1:H-1:	C-3:C-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CCC)	C(SC[6a]OO)(CC[6a]C)(H)2	C(CC[6a]C)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(CHHS)(CCC)	C(SC[6a]OO)(CC[6a]C)(H)2	C(CC[6a]C)(CC[6a]O)(CH3)	120.8755	0.118	2	120.8755	0.014	2	120.8755	0.014	2	122.8233	11.389	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:4:3:	C-3:C-4:C-3:	C-4:C-3:F-1:F-1:	C-3:C-4:C-3:	C(CC[6a]O)(CCFF)(CCC)	C(CCHH)(CCC)(F)2	C(CC[6a]O)(CCFF)(CCC)	C(CC[6a]O)(CCFF)(CCC)	C(CCHH)(CCC)(F)2	C(CC[6a]O)(CCFF)(CCC)	128.3260	0.352	2	128.3260	0.124	2	128.3260	0.124	2	124.3293	9.948	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:4:3:	C-3:C-4:C-3:	C-4:C-3:F-1:F-1:	C[6]-3:C-4:C-3:	C(CC[6]C)(CCFF)(CCC)	C(CCFF)(CCC)(F)2	C(C[6]N[6]2)(CCHH)(CCC)	C(CC[6]C)(CCFF)(CCC)	C(CCFF)(CCC)(F)2	C(C[6]N[6]2)(CCHH)(CCC)	121.0335	0.013	2	121.0335	0.000	2	121.0335	0.000	2	124.3293	9.948	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:4:3:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(CNO)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CCHH)(CNO)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	125.3190	0.000	1	125.3190	0.000	1	124.7325	0.688	2	124.3293	9.948	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:4:3:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(CPdN)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CCHH)(CPdN)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	124.1460	0.000	1	124.1460	0.000	1	124.7325	0.688	2	124.3293	9.948	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	3:4:3:	C[6a]-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:Si-4:C-3:	C(C[6a]C[6a]2)(CC[5]HH)(CSiC)	C(C[5]C[5,6a]C[5]H)(CC[6a]C)(H)2	C(CC[6a]C)(SiC3)(CNO)	C(C[6a]C[6a]2)(CC[5]HH)(CSiC)	C(C[5]C[5,6a]C[5]H)(CC[6a]C)(H)2	C(CC[6a]C)(SiC3)(CNO)	122.1210	0.000	1	122.1210	0.000	1	122.1210	0.000	1	124.3293	9.948	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C(CC[6a]C)(CCHH)(CClC)	C(CH3)(CCC)(H)2	C(CCHH)(CCC)(Cl)	C(CC[6a]C)(CCHH)(CClC)	C(CH3)(CCC)(H)2	C(CCHH)(CCC)(Cl)	121.2495	0.098	2	121.2495	0.010	2	121.2495	0.010	2	121.2359	22.485	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]O)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[6a]O)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	126.2410	0.000	1	126.2410	0.000	1	126.2410	0.000	1	121.2359	22.485	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[5a]H)(CCHH)(CCO)	C(CCCH)(CCC)(H)2	C(CCHH)(CCC)(O)	C(CC[5a]H)(CCHH)(CCO)	C(CCCH)(CCC)(H)2	C(CCHH)(CCC)(O)	118.4250	0.000	1	118.4250	0.000	1	117.8224	1.624	5	121.2359	22.485	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(O)	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(O)	117.6718	1.419	4	117.6718	2.014	4	117.8224	1.624	5	121.2359	22.485	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[3]-4:C-3:O-1:	C(CC[3]O)(CCHH)(CCC)	C(CCHH)(CCC)(H)2	C(C[3]C[3]O[3]H)(CCC)(O)	C(CC[3]O)(CCHH)(CCC)	C(CCHH)(CCC)(H)2	C(C[3]C[3]O[3]H)(CCC)(O)	117.5443	0.402	3	117.5443	0.161	3	117.5443	0.161	3	121.2359	22.485	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(COO)	C(CCHH)(CCC)(H)2	C(C[6]C[6]2H)(CCC)(H)	C(CC[6]H)(CCHH)(COO)	C(CCHH)(CCC)(H)2	C(C[6]C[6]2H)(CCC)(H)	125.2750	0.062	2	125.2750	0.004	2	125.2750	0.004	2	121.2359	22.485	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:3:1:	C-3:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[6,6]-4:C-3:H-1:	C(CC[6,6]H)(CC[5]HH)(COO)	C(C[5]C[5,6]C[5]C)(CCC)(H)2	C(C[6,6]C[5,6,6]C[6,6]H)(CCC)(H)	C(CC[6,6]H)(CC[5]HH)(COO)	C(C[5]C[5,6]C[5]C)(CCC)(H)2	C(C[6,6]C[5,6,6]C[6,6]H)(CCC)(H)	133.1200	0.000	1	133.1200	0.000	1	133.1200	0.000	1	121.2359	22.485	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:3:1:	C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[5]HH)(CC[6a]C)(H)2	C(CC[5a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[5]HH)(CC[6a]C)(H)2	C(CC[5a]HH)(CC[6a]C)(H)	124.3830	0.000	1	124.3830	0.000	1	124.3830	0.000	1	121.2359	22.485	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:3:2:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CC[6a]Pd)(CCHH)(CCO)	C(CH3)(CCC)(H)2	C(CH3)(CCC)(OPd)	C(CC[6a]Pd)(CCHH)(CCO)	C(CH3)(CCC)(H)2	C(CH3)(CCC)(OPd)	119.9340	0.000	1	119.9340	0.000	1	119.9340	0.000	1	119.9340	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:3:3:	B-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(BC[6a]O)(CCHH)(CCC)	C(CH3)(CBC)(H)2	C(CCHH)(CBC)(CCC)	C(BC[6a]O)(CCHH)(CCC)	C(CH3)(CBC)(H)2	C(CCHH)(CBC)(CCC)	124.2160	0.000	1	124.2160	0.000	1	124.2160	0.000	1	124.2160	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:4:3:	C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[3]O)(CCHH)(CCC)	C(CCHH)(CCC)(H)2	C(CH3)2(CCC)	C(CC[3]O)(CCHH)(CCC)	C(CCHH)(CCC)(H)2	C(CH3)2(CCC)	121.3213	0.124	3	121.3213	0.015	3	121.3213	0.015	3	121.4988	8.406	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:4:3:	C-3:C-4:C-3:	Si-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CSiHH)(COO)	C(SiC[6a]CC)(CCC)(H)2	C(C[6]C[6]2H)(CH3)(CCC)	C(CC[6]C)(CSiHH)(COO)	C(SiC[6a]CC)(CCC)(H)2	C(C[6]C[6]2H)(CH3)(CCC)	124.2775	1.101	2	124.2775	1.212	2	124.2775	1.212	2	121.4988	8.406	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:1:1:	4:4:3:	N-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(NC[6a]Ti)(CCHH)(CCC)	C(CH3)(CCN)(H)2	C(CC[6a]TiN)(CH3)(CCN)	C(NC[6a]Ti)(CCHH)(CCC)	C(CH3)(CCN)(H)2	C(CC[6a]TiN)(CH3)(CCN)	116.4740	0.000	1	116.4740	0.000	1	116.4740	0.000	1	121.4988	8.406	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:2:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CC[3]H)(CCHO)(CCH)	C(CH3)(CCC)(OC)(H)	C(CCC)(CCH)(H)	C(CC[3]H)(CCHO)(CCH)	C(CH3)(CCC)(OC)(H)	C(CCC)(CCH)(H)	115.3690	0.000	1	115.3690	0.000	1	115.3690	0.000	1	117.8365	4.336	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:2:1:	3:3:1:	C[6a]-3:C-4:C-3:	C[6]-4:C-3:O-2:H-1:	C-3:N-3:H-1:	C(C[6a]C[6a]2)(CC[6]HO)(CHN)	C(C[6]C[6]2H)(CC[6a]C)(OH)(H)	C(CC[6a]C)(NCS)(H)	C(C[6a]C[6a]2)(CC[6]HO)(CHN)	C(C[6]C[6]2H)(CC[6a]C)(OH)(H)	C(CC[6a]C)(NCS)(H)	118.6590	1.564	3	118.6590	2.445	3	118.6590	2.445	3	117.8365	4.336	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:2:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	C(C[5]C[5]N[5]H)(CC[6a]C)(OC)(H)	C(CC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	C(C[5]C[5]N[5]H)(CC[6a]C)(OC)(H)	C(CC[6a]C)(CH3)(H)	121.6080	0.000	1	121.6080	0.000	1	120.9295	0.921	2	120.9295	0.921	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:2:1:	3:4:1:	C[6a]-3:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	C(C[5]C[5]N[5]H)(CC[6a]C)(OH)(H)	C(CC[6a]C)(CH3)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	C(C[5]C[5]N[5]H)(CC[6a]C)(OH)(H)	C(CC[6a]C)(CH3)(H)	120.2510	0.000	1	120.2510	0.000	1	120.9295	0.921	2	120.9295	0.921	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:2:1:	4:3:1:	C-3:C-4:C-3:	C-4:C-3:O-2:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CCHO)(CCH)	C(CH3)(CCC)(OC)(H)	C(C[3]C[3]2H)(CCC)(H)	C(CC[3]H)(CCHO)(CCH)	C(CH3)(CCC)(OC)(H)	C(C[3]C[3]2H)(CCC)(H)	118.5400	0.000	1	118.5400	0.000	1	118.5400	0.000	1	118.5400	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:3:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-4:C-3:N-3:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CCHN)(CHH)	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCHN)(CHH)	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	C(CC[6a]C)(H)2	121.7110	0.000	1	121.7110	0.000	1	121.7110	0.000	1	121.7110	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:3:1:	3:2:1:	C-3:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6]H)(CCCH)(COO)	C(CN[6a]HH)(CCC)(COO)(H)	C(CCC)(OC)(O)	C(CC[6]H)(CCCH)(COO)	C(CN[6a]HH)(CCC)(COO)(H)	C(CCC)(OC)(O)	113.5360	0.000	1	113.5360	0.000	1	114.7365	2.882	2	114.7365	2.882	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:3:1:	3:2:1:	C-3:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CCCH)(COO)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]H)(CCCH)(COO)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(CCC)(OC)(O)	115.9370	0.000	1	115.9370	0.000	1	114.7365	2.882	2	114.7365	2.882	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:C-3:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCCH)(COO)	C(CN[6a]HH)(CCC)(COO)(H)	C(C[6]C[6,6a]C[6])(CCC)(H)	C(CC[6]H)(CCCH)(COO)	C(CN[6a]HH)(CCC)(COO)(H)	C(C[6]C[6,6a]C[6])(CCC)(H)	124.3120	0.000	1	124.3120	0.000	1	124.3120	0.000	1	120.6647	15.567	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(COO)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCCH)(COO)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	122.9130	0.000	1	122.9130	0.000	1	122.9130	0.000	1	120.6647	15.567	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CC[6a]C)(CCHN)(CCH)	C(CCHH)(CCC)(NCH)(H)	C(CCC)(CCO)(H)	C(CC[6a]C)(CCHN)(CCH)	C(CCHH)(CCC)(NCH)(H)	C(CCC)(CCO)(H)	115.9460	0.456	3	115.9460	0.208	3	115.9460	0.208	3	120.6647	15.567	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:3:1:	3:3:1:	N-3:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:C-3:H-1:	C(NC[6a]H)(CCCH)(CCH)	C(CCHH)(CCN)(CNO)(H)	C(CCN)(CCO)(H)	C(NC[6a]H)(CCCH)(CCH)	C(CCHH)(CCN)(CNO)(H)	C(CCN)(CCO)(H)	123.4183	0.571	3	123.4183	0.326	3	123.4183	0.326	3	120.6647	15.567	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:3:1:	3:3:3:	C-3:C-4:C-3:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCHN)(CCH)	C(CCHH)(CCC)(NCH)(H)	C(C[6a]C[6a]2)(CCC)(CCH)	C(CC[6a]C)(CCHN)(CCH)	C(CCHH)(CCC)(NCH)(H)	C(C[6a]C[6a]2)(CCC)(CCH)	116.9077	0.663	3	116.9077	0.440	3	116.9077	0.440	3	116.9077	0.440	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:4:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-4:C-3:C-4:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CCCH)(CHH)	C(CC[6a]HN)(CC[6a]C)(CCHH)(H)	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCCH)(CHH)	C(CC[6a]HN)(CC[6a]C)(CCHH)(H)	C(CC[6a]C)(H)2	120.7120	0.000	1	120.7120	0.000	1	120.9405	0.104	2	120.9405	0.104	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:3:4:1:	3:1:1:	C[6a]-3:C-4:C-3:	C-4:C-3:C-4:H-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CCCH)(CHH)	C(CC[6a]HO)(CC[6a]C)(CHHS)(H)	C(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CCCH)(CHH)	C(CC[6a]HO)(CC[6a]C)(CHHS)(H)	C(CC[6a]C)(H)2	121.1690	0.000	1	121.1690	0.000	1	120.9405	0.104	2	120.9405	0.104	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	2:3:2:	N-3:C-4:C-3:	C-4:C-4:C-3:H-1:	N-2:C-3:O-2:	C(NC[6a]Ni)(CCCH)(CNO)	C(CH3)2(CCN)(H)	C(NC[6a])(CCN)(ONi)	C(NC[6a]Ni)(CCCH)(CNO)	C(CH3)2(CCN)(H)	C(NC[6a])(CCN)(ONi)	121.8700	0.000	1	121.8700	0.000	1	121.8700	0.000	1	121.8700	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:2:1:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[5]C)(CCCH)(COO)	C(CH3)2(CCC)(H)	C(CCC)(OH)(O)	C(CC[5]C)(CCCH)(COO)	C(CH3)2(CCC)(H)	C(CCC)(OH)(O)	114.6240	0.000	1	114.6240	0.000	1	114.8685	0.120	2	114.8685	0.120	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:2:1:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]H)(CCCH)(COO)	C(CH3)2(CCC)(H)	C(CCC)(OH)(O)	C(CC[6a]H)(CCCH)(COO)	C(CH3)2(CCC)(H)	C(CCC)(OH)(O)	115.1130	0.000	1	115.1130	0.000	1	114.8685	0.120	2	114.8685	0.120	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[5]H)(CCCH)(CCH)	C(CH3)2(CCC)(H)	C(CCC)(CCH)(H)	C(CC[5]H)(CCCH)(CCH)	C(CH3)2(CCC)(H)	C(CCC)(CCH)(H)	117.1988	1.892	10	117.1988	3.581	10	117.4430	3.879	11	117.6602	4.993	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6]H)(CCCH)(CCH)	C(CH3)2(CCC)(H)	C(CCC)(CCH)(H)	C(CC[6]H)(CCCH)(CCH)	C(CH3)2(CCC)(H)	C(CCC)(CCH)(H)	119.8850	0.000	1	119.8850	0.000	1	117.4430	3.879	11	117.6602	4.993	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C[5]-3:C-3:H-1:	C(CC[5]H)(CCCH)(CCH)	C(CH3)2(CCC)(H)	C(C[5]C[5]2)(CCC)(H)	C(CC[5]H)(CCCH)(CCH)	C(CH3)2(CCC)(H)	C(C[5]C[5]2)(CCC)(H)	116.9120	2.033	10	116.9120	4.133	10	116.9120	4.133	10	117.6602	4.993	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C[6,6]-3:C-3:H-1:	C(CC[6,6]H)(CCCH)(CCO)	C(CH3)2(CCC)(H)	C(C[6,6]C[3x6]C[6,6])(CCC)(H)	C(CC[6,6]H)(CCCH)(CCO)	C(CH3)2(CCC)(H)	C(C[6,6]C[3x6]C[6,6])(CCC)(H)	121.5700	0.000	1	121.5700	0.000	1	121.5700	0.000	1	117.6602	4.993	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCCH)(CCH)	C(CH3)2(CCC)(H)	C(C[6]C[6]2)(CCC)(H)	C(CC[6]H)(CCCH)(CCH)	C(CH3)2(CCC)(H)	C(C[6]C[6]2)(CCC)(H)	115.6800	0.000	1	115.6800	0.000	1	118.3740	14.515	2	117.6602	4.993	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCCH)(CCO)	C(CH3)2(CCC)(H)	C(C[6]C[6]2)(CCC)(H)	C(CC[6]H)(CCCH)(CCO)	C(CH3)2(CCC)(H)	C(C[6]C[6]2)(CCC)(H)	121.0680	0.000	1	121.0680	0.000	1	118.3740	14.515	2	117.6602	4.993	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(COO)	C(CH3)2(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCC)(H)	C(CC[6a]H)(CCCH)(COO)	C(CH3)2(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCC)(H)	122.0010	0.000	1	122.0010	0.000	1	122.0010	0.000	1	117.6602	4.993	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:1:	C-3:C-4:C-3:	Si-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6]H)(CSiCH)(CCH)	C(SiC3)(CH3)(CCC)(H)	C(CC[6a]C)(CCC)(H)	C(CC[6]H)(CSiCH)(CCH)	C(SiC3)(CH3)(CCC)(H)	C(CC[6a]C)(CCC)(H)	116.3010	0.000	1	116.3010	0.000	1	116.3010	0.000	1	117.6602	4.993	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:1:	C[6a]-3:C-4:C-3:	S-4:S-4:C-3:F-1:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CFSS)(CCH)	C(SC[6a]OO)2(CC[6a]C)(F)	C(CC[6a]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CFSS)(CCH)	C(SC[6a]OO)2(CC[6a]C)(F)	C(CC[6a]C)(CC[6a]O)(H)	118.4360	0.000	2	118.4360	0.000	2	118.4360	0.000	2	117.6602	4.993	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:2:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:O-2:	C(CC[6,6]H)(CCCH)(CCO)	C(CH3)2(CCC)(H)	C(CCC)2(OH)	C(CC[6,6]H)(CCCH)(CCO)	C(CH3)2(CCC)(H)	C(CCC)2(OH)	116.3340	0.000	1	116.3340	0.000	1	115.3195	2.058	2	115.3195	2.058	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	3:3:2:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:O-2:	C(CC[6]H)(CCCH)(CCO)	C(CH3)2(CCC)(H)	C(CCC)2(OH)	C(CC[6]H)(CCCH)(CCO)	C(CH3)2(CCC)(H)	C(CCC)2(OH)	114.3050	0.000	1	114.3050	0.000	1	115.3195	2.058	2	115.3195	2.058	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	4:3:1:	C-3:C-4:C-3:	Si-4:C-4:C-3:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CSiCH)(CCH)	C(SiC3)(CH3)(CCC)(H)	C(C[6]C[6]2H)(CCC)(H)	C(CC[6]H)(CSiCH)(CCH)	C(SiC3)(CH3)(CCC)(H)	C(C[6]C[6]2H)(CCC)(H)	124.2250	0.000	1	124.2250	0.000	1	124.2250	0.000	1	124.2250	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:3:1:	4:3:3:	C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C[5]-4:C-3:C-3:	C(CC[5]C)(CCCH)(COO)	C(CH3)2(CCC)(H)	C(C[5]C[5,5]C[5]H)(CCC)(COO)	C(CC[5]C)(CCCH)(COO)	C(CH3)2(CCC)(H)	C(C[5]C[5,5]C[5]H)(CCC)(COO)	124.0970	0.000	1	124.0970	0.000	1	124.0970	0.000	1	124.0970	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:1:1:	S-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(SC[6a]O)(CC3)(CHH)	C(CC[5a]HO)(CH3)2(CCS)	C(CCS)(H)2	C(SC[6a]O)(CC3)(CHH)	C(CC[5a]HO)(CH3)2(CCS)	C(CCS)(H)2	125.7210	0.000	1	125.7210	0.000	1	127.7074	1.235	5	127.7074	1.235	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:1:1:	S-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(SC[6a]O)(CC3)(CHH)	C(CC[6]HO)(CCHH)2(CCS)	C(CCS)(H)2	C(SC[6a]O)(CC3)(CHH)	C(CC[6]HO)(CCHH)2(CCS)	C(CCS)(H)2	128.1580	0.000	2	128.1580	0.000	2	127.7074	1.235	5	127.7074	1.235	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:1:1:	S-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(SC[6a]O)(CC3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCS)	C(CCS)(H)2	C(SC[6a]O)(CC3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCS)	C(CCS)(H)2	128.2500	0.000	2	128.2500	0.000	2	127.7074	1.235	5	127.7074	1.235	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CReC)(CC3)(CCH)	C(CH3)3(CCC)	C(CReH)(CCC)(H)	C(CReC)(CC3)(CCH)	C(CH3)3(CCC)	C(CReH)(CCC)(H)	125.1050	0.000	1	125.1050	0.000	1	125.1050	0.000	1	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:C-3:	C-4:C-4:C-4:C-3:	P[4]-3:C-3:O-1:	C(CP[4]O)(CC3)(CCH)	C(CH3)3(CCC)	C(P[4]C[4]2)(CCC)(O)	C(CP[4]O)(CC3)(CCH)	C(CH3)3(CCC)	C(P[4]C[4]2)(CCC)(O)	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6]Co)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6]Co)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	119.4100	0.000	1	119.4100	0.000	1	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6]Cr)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6]Cr)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	115.4025	0.317	2	115.4025	0.101	2	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a]Al)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a]Al)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	112.9552	0.674	5	112.9552	0.454	5	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a]B)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a]B)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	127.8530	0.000	1	127.8530	0.000	1	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a]Co)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a]Co)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	113.4176	0.803	27	113.4176	0.645	27	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a]Cr)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a]Cr)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	112.7755	0.238	2	112.7755	0.057	2	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a]Fe)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a]Fe)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	112.9655	0.775	54	112.9655	0.600	54	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a]Mg)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a]Mg)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	112.5430	0.201	2	112.5430	0.040	2	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a]Ni)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a]Ni)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	113.1811	0.923	12	113.1811	0.852	12	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a]Pb)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a]Pb)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	115.2362	1.116	4	115.2362	1.245	4	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a]Sn)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a]Sn)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	114.4043	1.284	8	114.4043	1.649	8	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	3:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(NC[6a]Zn)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	C(NC[6a]Zn)(CC3)(CCH)	C(CH3)3(CCN)	C(CCN)2(H)	113.7352	0.849	5	113.7352	0.722	5	113.4872	3.003	123	113.6096	4.138	125	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	4:3:1:	C-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CP[4]O)(CC3)(CCH)	C(CH3)3(CCC)	C(CC3)(CCC)(H)	C(CP[4]O)(CC3)(CCH)	C(CH3)3(CCC)	C(CC3)(CCC)(H)	123.1620	0.000	1	123.1620	0.000	1	123.1620	0.000	1	123.1620	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:3:	4:4:4:3:	5:3:1:	N-3:C-4:C-3:	C-4:C-4:C-4:C-3:	P-5:C-3:H-1:	C(NLiH)(CC3)(CHP)	C(CH3)3(CCN)	C(PC[6a]2LiO)(CCN)(H)	C(NLiH)(CC3)(CHP)	C(CH3)3(CCN)	C(PC[6a]2LiO)(CCN)(H)	120.0630	0.000	1	120.0630	0.000	1	120.0630	0.000	1	120.0630	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:Cl-1:	C(CC[6a]Cl)(CF3)(CH3)	C(CCC)(F)3	C(C[6a]C[6a]2)(CCC)(Cl)	C(CC[6a]Cl)(CF3)(CH3)	C(CCC)(F)3	C(C[6a]C[6a]2)(CCC)(Cl)	121.3170	0.000	1	121.3170	0.000	1	121.3170	0.000	1	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CF3)	C(CCC)(F)3	C(C[6a]C[6a,6a]C[6a])(CCC)(H)	C(CC[6a]H)(CCHH)(CF3)	C(CCC)(F)3	C(C[6a]C[6a,6a]C[6a])(CCC)(H)	118.8420	0.000	1	118.8420	0.000	1	118.8420	0.000	1	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCCH)(CH3)	C(CCC)(H)3	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CCCH)(CH3)	C(CCC)(H)3	C(C[5a]C[5a]N[5a])(CCC)(H)	124.1540	0.000	1	124.1540	0.000	1	123.1114	9.898	16	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[5a]N[5a]2)(CCC)(H)	C(CC[5a]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[5a]N[5a]2)(CCC)(H)	118.2163	0.161	3	118.2163	0.026	3	123.1114	9.898	16	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHO)(CH3)	C(CCC)(H)3	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CCHO)(CH3)	C(CCC)(H)3	C(C[5a]C[5a]N[5a])(CCC)(H)	125.6994	0.891	5	125.6994	0.794	5	123.1114	9.898	16	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHO)(CH3)	C(CCC)(H)3	C(C[5a]N[5a]S[5a])(CCC)(H)	C(CC[5a]H)(CCHO)(CH3)	C(CCC)(H)3	C(C[5a]N[5a]S[5a])(CCC)(H)	126.5740	0.000	1	126.5740	0.000	1	123.1114	9.898	16	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)2	C(CCC)(H)3	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CH3)2	C(CCC)(H)3	C(C[5a]C[5a]N[5a])(CCC)(H)	122.1840	2.981	2	122.1840	8.887	2	123.1114	9.898	16	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)2	C(CCC)(H)3	C(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5a]H)(CH3)2	C(CCC)(H)3	C(C[5a]C[5a]O[5a])(CCC)(H)	122.7140	2.909	2	122.7140	8.462	2	123.1114	9.898	16	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)2	C(CCC)(H)3	C(C[5a]N[5a,6a]C[5a])(CCC)(H)	C(CC[5a]H)(CH3)2	C(CCC)(H)3	C(C[5a]N[5a,6a]C[5a])(CCC)(H)	123.0565	2.719	2	123.0565	7.392	2	123.1114	9.898	16	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(H)	C(CC[6]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(H)	118.8510	0.000	1	118.8510	0.000	1	121.8498	5.101	5	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(H)	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6]2)(CCC)(H)	122.5995	1.748	4	122.5995	3.055	4	121.8498	5.101	5	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:Cl-1:	C(CC[6a]Cl)(CF3)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(Cl)	C(CC[6a]Cl)(CF3)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(Cl)	125.2070	0.000	1	125.2070	0.000	1	123.4560	2.400	3	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:Cl-1:	C(CC[6a]Cl)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]N[6a])(CCC)(Cl)	C(CC[6a]Cl)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]N[6a])(CCC)(Cl)	122.5805	0.448	2	122.5805	0.200	2	123.4560	2.400	3	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC3)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CC3)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	118.4370	0.000	1	118.4370	0.000	1	122.0604	15.978	11	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	120.8000	0.000	1	120.8000	0.000	1	122.0604	15.978	11	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CFeHH)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CFeHH)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	116.7325	0.398	2	116.7325	0.158	2	122.0604	15.978	11	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	122.6565	2.343	2	122.6565	5.488	2	122.0604	15.978	11	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]N[6a])(CCC)(H)	C(CC[6a]H)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]N[6a])(CCC)(H)	122.9605	5.192	2	122.9605	26.960	2	122.0604	15.978	11	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	126.3900	0.000	1	126.3900	0.000	1	122.0604	15.978	11	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHO)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	126.1690	0.921	2	126.1690	0.848	2	122.0604	15.978	11	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:H-1:	C(CN[6]H)(CH3)2	C(CCC)(H)3	C(N[6]C[6]2)(CCC)(H)	C(CN[6]H)(CH3)2	C(CCC)(H)3	C(N[6]C[6]2)(CCC)(H)	122.3175	3.475	2	122.3175	12.079	2	122.3175	12.079	2	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:1:	C-3:S-4:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(SCOO)(CH3)	C(CCS)(H)3	C(C[5a]C[5a]N[5a])(CCS)(H)	C(CC[5a]H)(SCOO)(CH3)	C(CCS)(H)3	C(C[5a]C[5a]N[5a])(CCS)(H)	124.5490	3.784	2	124.5490	14.322	2	124.5490	14.322	2	122.5843	9.894	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:F-1:F-1:F-1:	C[5]-3:C-3:C-3:	C(CC[5]C)(CF3)2	C(CCC)(F)3	C(C[5]N[5]2)(CCC)2	C(CC[5]C)(CF3)2	C(CCC)(F)3	C(C[5]N[5]2)(CCC)2	122.7568	1.089	4	122.7568	1.186	4	122.7568	1.186	4	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCHH)(CF3)	C(CCC)(F)3	C(C[6a]C[6a]2)2(CCC)	C(CC[6a]2)(CCHH)(CF3)	C(CCC)(F)3	C(C[6a]C[6a]2)2(CCC)	124.3190	0.000	1	124.3190	0.000	1	124.3190	0.000	1	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)2	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(COO)	C(CC[5]C)(CH3)2	C(CCC)(H)3	C(C[5]C[5]2)(CCC)(COO)	123.4445	2.436	2	123.4445	5.934	2	123.4445	5.934	2	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:B[5]-3:C-3:	C(CC[6a]B[5])(CCFF)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(B[5]O[5]2)(CCC)	C(CC[6a]B[5])(CCFF)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(B[5]O[5]2)(CCC)	123.6380	0.000	1	123.6380	0.000	1	123.6380	0.000	1	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)2	C(CC[6a]C)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)2	123.8045	1.463	2	123.8045	2.140	2	123.8063	1.070	3	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CHNP)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(COO)	C(CC[6a]C)(CHNP)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(COO)	123.8100	0.000	1	123.8100	0.000	1	123.8063	1.070	3	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CCHH)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(NCH)	C(CC[6a]N)(CCHH)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(NCH)	123.1870	0.000	1	123.1870	0.000	1	122.8810	0.347	11	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(NCC)	C(CC[6a]N)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(NCC)	123.2735	0.527	4	123.2735	0.278	4	122.8810	0.347	11	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(NCH)	C(CC[6a]N)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(NCH)	122.5683	0.518	6	122.5683	0.268	6	122.8810	0.347	11	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)	C(CC[6a]2)(CH3)2	C(CCC)(H)3	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)	122.7957	0.962	4	122.7957	0.926	4	122.7957	0.926	4	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	N[4]-3:C-3:C-3:	C(CN[4]C)(CH3)2	C(CCC)(H)3	C(N[4]C[4]2)(CCC)(COO)	C(CN[4]C)(CH3)2	C(CCC)(H)3	C(N[4]C[4]2)(CCC)(COO)	122.7755	1.719	2	122.7755	2.955	2	122.7755	2.955	2	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:P-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(PAuCC)(CH3)	C(CCP)(H)3	C(C[6a]C[6a]2)2(CCP)	C(CC[6a]2)(PAuCC)(CH3)	C(CCP)(H)3	C(C[6a]C[6a]2)2(CCP)	118.5180	0.000	1	118.5180	0.000	1	118.5180	0.000	1	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:Si-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:B-3:C-3:	C(CC[6a]B)(SiC3)(CH3)	C(CSiC)(H)3	C(C[6a]C[6a]2)(BC[6a]2)(CSiC)	C(CC[6a]B)(SiC3)(CH3)	C(CSiC)(H)3	C(C[6a]C[6a]2)(BC[6a]2)(CSiC)	121.9510	0.000	1	121.9510	0.000	1	121.9510	0.000	1	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:Si-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(SiC3)(CH3)	C(CSiC)(H)3	C(C[6a]C[6a]2)(CSiC)(CBC)	C(CC[6a]C)(SiC3)(CH3)	C(CSiC)(H)3	C(C[6a]C[6a]2)(CSiC)(CBC)	120.9395	0.134	4	120.9395	0.018	4	120.9395	0.018	4	122.6454	1.816	34	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:4:3:	C-3:C-4:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHO)(CF3)	C(CCC)(F)3	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CHHO)(CF3)	C(CCC)(F)3	C(C[6a]C[6a]2)(CCHH)(CCC)	120.6610	0.000	1	120.6610	0.000	1	120.6610	0.000	1	121.5915	2.832	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:4:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-4:C-3:	C(CN[5a]C)(CH3)2	C(CCC)(H)3	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	C(CN[5a]C)(CH3)2	C(CCC)(H)3	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	123.0060	0.153	2	123.0060	0.023	2	123.0060	0.023	2	121.5915	2.832	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	3:4:3:	C-3:Si-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(SiC3)(CH3)	C(CSiC)(H)3	C(C[6a]C[6a]2)(CHHN)(CSiC)	C(CC[6a]C)(SiC3)(CH3)	C(CSiC)(H)3	C(C[6a]C[6a]2)(CHHN)(CSiC)	119.6930	0.000	1	119.6930	0.000	1	119.6930	0.000	1	121.5915	2.832	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:Cl-1:H-1:H-1:	C[3]-4:C-3:Cl-1:	C(CC[3]Cl)(CClHH)(CH3)	C(CCC)(Cl)(H)2	C(C[3]C[3]2Cl)(CCC)(Cl)	C(CC[3]Cl)(CClHH)(CH3)	C(CCC)(Cl)(H)2	C(C[3]C[3]2Cl)(CCC)(Cl)	119.5450	0.000	1	119.5450	0.000	1	119.5450	0.000	1	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:Cl-1:	C(CC[3]Cl)(CClHH)(CH3)	C(CCC)(H)3	C(C[3]C[3]2Cl)(CCC)(Cl)	C(CC[3]Cl)(CClHH)(CH3)	C(CCC)(H)3	C(C[3]C[3]2Cl)(CCC)(Cl)	124.2320	0.000	1	124.2320	0.000	1	124.2320	0.000	1	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CH3)2	C(CCC)(H)3	C(C[3]C[3]2C)(CCC)(H)	C(CC[3]H)(CH3)2	C(CCC)(H)3	C(C[3]C[3]2C)(CCC)(H)	123.1820	3.094	2	123.1820	9.575	2	122.6617	3.512	18	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CH3)2	C(CCC)(H)3	C(C[3]C[3]2H)(CCC)(H)	C(CC[3]H)(CH3)2	C(CCC)(H)3	C(C[3]C[3]2H)(CCC)(H)	122.2216	1.587	14	122.2216	2.518	14	122.6617	3.512	18	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CHHS)(CH3)	C(CCC)(H)3	C(C[3]C[3]2P)(CCC)(H)	C(CC[3]H)(CHHS)(CH3)	C(CCC)(H)3	C(C[3]C[3]2P)(CCC)(H)	125.2220	1.017	2	125.2220	1.034	2	122.6617	3.512	18	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:H-1:	C(CC[4]H)(CH3)2	C(CCC)(H)3	C(C[4]C[4,6]C[4]H)(CCC)(H)	C(CC[4]H)(CH3)2	C(CCC)(H)3	C(C[4]C[4,6]C[4]H)(CCC)(H)	123.1040	1.971	2	123.1040	3.886	2	122.9975	4.123	4	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:H-1:	C(CC[4]H)(CH3)2	C(CCC)(H)3	C(C[4]C[4]2H)(CCC)(H)	C(CC[4]H)(CH3)2	C(CCC)(H)3	C(C[4]C[4]2H)(CCC)(H)	122.8910	2.905	2	122.8910	8.438	2	122.9975	4.123	4	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:Br-1:	C(CC[5]Br)(CH3)2	C(CCC)(H)3	C(C[5]C[5]N[5]H)(CCC)(Br)	C(CC[5]Br)(CH3)2	C(CCC)(H)3	C(C[5]C[5]N[5]H)(CCC)(Br)	123.2410	2.294	2	123.2410	5.262	2	123.2410	5.262	2	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:Cl-1:	C(CC[5]Cl)(CH3)2	C(CCC)(H)3	C(C[5]C[5]2H)(CCC)(Cl)	C(CC[5]Cl)(CH3)2	C(CCC)(H)3	C(C[5]C[5]2H)(CCC)(Cl)	122.7742	1.237	4	122.7742	1.530	4	122.7742	1.530	4	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCCH)(CH3)	C(CCC)(H)3	C(C[5]C[5,5,6]C[5]H)(CCC)(H)	C(CC[5]H)(CCCH)(CH3)	C(CCC)(H)3	C(C[5]C[5,5,6]C[5]H)(CCC)(H)	118.1450	0.000	1	118.1450	0.000	1	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[5]C[5]2H)(CCC)(H)	C(CC[5]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[5]C[5]2H)(CCC)(H)	124.8005	0.166	2	124.8005	0.028	2	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	124.0230	3.569	3	124.0230	12.737	3	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[5]Si[5]C[5]H)(CCC)(H)	C(CC[5]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[5]Si[5]C[5]H)(CCC)(H)	122.5044	0.651	5	122.5044	0.424	5	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CCC)(H)3	C(C[5]C[5]2H)(CCC)(H)	C(CC[5]H)(CCHO)(CH3)	C(CCC)(H)3	C(C[5]C[5]2H)(CCC)(H)	125.5809	0.601	11	125.5809	0.361	11	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]H)(CCHO)(CH3)	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	120.5275	0.432	2	120.5275	0.187	2	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5,5]N[5]H)(CCC)(H)	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5,5]N[5]H)(CCC)(H)	121.9175	4.262	2	121.9175	18.162	2	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5,6,6]O[5]H)(CCC)(H)	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5,6,6]O[5]H)(CCC)(H)	123.0945	2.003	6	123.0945	4.013	6	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5,6]C[5]C)(CCC)(H)	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5,6]C[5]C)(CCC)(H)	122.8315	3.570	2	122.8315	12.746	2	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5]2H)(CCC)(H)	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5]2H)(CCC)(H)	122.5080	2.957	4	122.5080	8.743	4	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5]N[5]H)(CCC)(H)	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5]N[5]H)(CCC)(H)	122.8295	1.375	2	122.8295	1.892	2	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	122.5342	1.817	6	122.5342	3.301	6	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]N[5,6]C[5]H)(CCC)(H)	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]N[5,6]C[5]H)(CCC)(H)	122.6318	2.172	6	122.6318	4.717	6	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]N[5]S[5]C)(CCC)(H)	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(C[5]N[5]S[5]C)(CCC)(H)	122.6775	4.161	2	122.6775	17.317	2	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHO)(CH3)	C(CCC)(H)3	C(C[5]C[5]N[5]H)(CCC)(H)	C(CC[5]H)(CHHO)(CH3)	C(CCC)(H)3	C(C[5]C[5]N[5]H)(CCC)(H)	121.2250	0.000	1	121.2250	0.000	1	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHO)(CH3)	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]H)(CHHO)(CH3)	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	125.3580	0.000	1	125.3580	0.000	1	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHP)(CH3)	C(CCC)(H)3	C(C[5]C[5]2Mn)(CCC)(H)	C(CC[5]H)(CHHP)(CH3)	C(CCC)(H)3	C(C[5]C[5]2Mn)(CCC)(H)	121.6643	0.944	4	121.6643	0.892	4	123.1355	5.265	60	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:H-1:	C(CC[6,6]H)(CH3)2	C(CCC)(H)3	C(C[6,6]C[3x6]2H)(CCC)(H)	C(CC[6,6]H)(CH3)2	C(CCC)(H)3	C(C[6,6]C[3x6]2H)(CCC)(H)	122.8520	4.564	2	122.8520	20.827	2	122.8520	20.827	2	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCCH)(CH3)	C(CCC)(H)3	C(C[6]C[6,6]C[6]H)(CCC)(H)	C(CC[6]H)(CCCH)(CH3)	C(CCC)(H)3	C(C[6]C[6,6]C[6]H)(CCC)(H)	120.0950	0.000	1	120.0950	0.000	1	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[6]C[5,6]C[6]H)(CCC)(H)	C(CC[6]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[6]C[5,6]C[6]H)(CCC)(H)	124.6980	0.599	8	124.6980	0.359	8	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[6]C[6]O[6]C)(CCC)(H)	C(CC[6]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[6]C[6]O[6]C)(CCC)(H)	125.9900	0.000	1	125.9900	0.000	1	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[6]C[6]O[6]H)(CCC)(H)	C(CC[6]H)(CCHH)(CH3)	C(CCC)(H)3	C(C[6]C[6]O[6]H)(CCC)(H)	124.5665	0.117	2	124.5665	0.014	2	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHO)(CH3)	C(CCC)(H)3	C(C[6]C[6,6]C[6]H)(CCC)(H)	C(CC[6]H)(CCHO)(CH3)	C(CCC)(H)3	C(C[6]C[6,6]C[6]H)(CCC)(H)	125.5550	0.000	1	125.5550	0.000	1	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[3x6]O[6]H)(CCC)(H)	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[3x6]O[6]H)(CCC)(H)	122.7738	2.250	8	122.7738	5.062	8	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[5a,6]2H)(CCC)(H)	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[5a,6]2H)(CCC)(H)	122.3830	3.323	4	122.3830	11.043	4	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[5a,6]N[6,6]H)(CCC)(H)	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[5a,6]N[6,6]H)(CCC)(H)	122.6608	1.800	4	122.6608	3.240	4	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6,6a]2H)(CCC)(H)	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6,6a]2H)(CCC)(H)	122.5160	2.875	4	122.5160	8.265	4	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6,6a]C[6]H)(CCC)(H)	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6,6a]C[6]H)(CCC)(H)	122.5478	1.949	6	122.5478	3.797	6	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6,6a]N[5a,6]C[6a])(CCC)(H)	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6,6a]N[5a,6]C[6a])(CCC)(H)	122.8395	3.716	2	122.8395	13.808	2	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6]2H)(CCC)(H)	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6]2H)(CCC)(H)	122.5715	1.726	2	122.5715	2.979	2	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6]N[6]H)(CCC)(H)	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6]N[6]H)(CCC)(H)	122.5148	1.748	4	122.5148	3.054	4	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6a]N[6]2)(CCC)(H)	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(C[6]C[6a]N[6]2)(CCC)(H)	122.7235	3.415	2	122.7235	11.660	2	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CHHO)(CH3)	C(CCC)(H)3	C(C[6]C[6,6a]C[6]H)(CCC)(H)	C(CC[6]H)(CHHO)(CH3)	C(CCC)(H)3	C(C[6]C[6,6a]C[6]H)(CCC)(H)	124.2640	0.194	2	124.2640	0.038	2	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CHHO)(CH3)	C(CCC)(H)3	C(C[6]C[6]2C)(CCC)(H)	C(CC[6]H)(CHHO)(CH3)	C(CCC)(H)3	C(C[6]C[6]2C)(CCC)(H)	129.0820	0.000	1	129.0820	0.000	1	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CHHP)(CH3)	C(CCC)(H)3	C(C[6]C[6]2Cr)(CCC)(H)	C(CC[6]H)(CHHP)(CH3)	C(CCC)(H)3	C(C[6]C[6]2Cr)(CCC)(H)	122.1960	0.000	1	122.1960	0.000	1	123.2492	4.956	53	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	Si-4:C-3:H-1:	C(CSiH)(CH3)2	C(CCC)(H)3	C(SiIrCC)(CCC)(H)	C(CSiH)(CH3)2	C(CCC)(H)3	C(SiIrCC)(CCC)(H)	123.5030	0.286	2	123.5030	0.082	2	123.5030	0.082	2	123.0905	4.731	147	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:2:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:O-2:	C(CC[3]O)(CH3)2	C(CCC)(H)3	C(C[3]C[3,5,6]2H)(CCC)(OC)	C(CC[3]O)(CH3)2	C(CCC)(H)3	C(C[3]C[3,5,6]2H)(CCC)(OC)	121.9450	0.256	2	121.9450	0.066	2	121.9450	0.066	2	121.9450	0.066	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:C-3:	C(CC[5]C)(CH3)2	C(CCC)(H)3	C(C[5]C[5]2C)(CCC)(CCH)	C(CC[5]C)(CH3)2	C(CCC)(H)3	C(C[5]C[5]2C)(CCC)(CCH)	123.6175	1.310	2	123.6175	1.717	2	123.6175	1.717	2	122.4630	2.558	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C[6a]-3:C-3:	C(CC[6a]C[5])(CH3)2	C(CCC)(H)3	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCC)	C(CC[6a]C[5])(CH3)2	C(CCC)(H)3	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCC)	123.1630	0.740	2	123.1630	0.547	2	123.1630	0.547	2	122.4630	2.558	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:3:	C-3:Si-4:C-4:	C-3:H-1:H-1:H-1:	B-4:C[6a]-3:C-3:	C(CC[6a]B)(SiC3)(CH3)	C(CSiC)(H)3	C(BC[6a]N[6]C)(C[6a]C[6a]2)(CSiC)	C(CC[6a]B)(SiC3)(CH3)	C(CSiC)(H)3	C(BC[6a]N[6]C)(C[6a]C[6a]2)(CSiC)	120.6540	0.000	1	120.6540	0.000	1	120.6085	0.004	2	122.4630	2.558	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:3:3:	C-3:Si-4:C-4:	C-3:H-1:H-1:H-1:	B-4:C[6a]-3:C-3:	C(CC[6a]B)(SiC3)(CH3)	C(CSiC)(H)3	C(BC[6a]N[6]Cl)(C[6a]C[6a]2)(CSiC)	C(CC[6a]B)(SiC3)(CH3)	C(CSiC)(H)3	C(BC[6a]N[6]Cl)(C[6a]C[6a]2)(CSiC)	120.5630	0.000	1	120.5630	0.000	1	120.6085	0.004	2	122.4630	2.558	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:4:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CH3)2	C(CCC)(H)3	C(C[5]C[5]N[5]H)(CCHH)(CCC)	C(CC[5]C)(CH3)2	C(CCC)(H)3	C(C[5]C[5]N[5]H)(CCHH)(CCC)	123.8785	0.996	2	123.8785	0.993	2	123.9655	0.353	4	123.6153	1.328	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:4:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]C)(CH3)2	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CF3)(CCC)	C(CC[5]C)(CH3)2	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CF3)(CCC)	124.0525	0.186	2	124.0525	0.035	2	123.9655	0.353	4	123.6153	1.328	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:4:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CH3)2	C(CCC)(H)3	C(C[6]C[6]2H)(CH3)(CCC)	C(CC[6]C)(CH3)2	C(CCC)(H)3	C(C[6]C[6]2H)(CH3)(CCC)	122.8980	2.332	2	122.8980	5.438	2	123.2650	2.418	4	123.6153	1.328	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:1:1:1:	4:4:3:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]C)(CH3)2	C(CCC)(H)3	C(C[6]C[6]O[6]H)(CF3)(CCC)	C(CC[6]C)(CH3)2	C(CCC)(H)3	C(C[6]C[6]O[6]H)(CF3)(CCC)	123.6320	1.130	2	123.6320	1.277	2	123.2650	2.418	4	123.6153	1.328	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:2:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:C-2:H-1:H-1:	N[5]-3:C-3:I-1:	C(CN[5]I)(CCHH)2	C(CCC)(CN)(H)2	C(N[5]C[5]2)(CCC)(I)	C(CN[5]I)(CCHH)2	C(CCC)(CN)(H)2	C(N[5]C[5]2)(CCC)(I)	118.8735	0.125	2	118.8735	0.016	2	118.8735	0.016	2	119.2530	1.089	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:2:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(CH3)	C(CCC)(OC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHO)(CH3)	C(CCC)(OC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	119.6325	1.636	2	119.6325	2.675	2	119.6325	2.675	2	119.2530	1.089	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:2:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCHH)(CF3)	C(CCC)(CN)(H)2	C(C[6a]C[6a]2)2(CCC)	C(CC[6a]2)(CCHH)(CF3)	C(CCC)(CN)(H)2	C(C[6a]C[6a]2)2(CCC)	122.1330	0.000	1	122.1330	0.000	1	122.1330	0.000	1	122.1330	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:2:1:1:	3:4:3:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CHHO)(CF3)	C(CCC)(OC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	C(CC[6a]C)(CHHO)(CF3)	C(CCC)(OC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCC)	124.6440	0.000	1	124.6440	0.000	1	124.6440	0.000	1	124.6440	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:2:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHO)(CH3)	C(CCC)(OH)(H)2	C(C[5]C[5]N[5]H)(CCC)(H)	C(CC[5]H)(CHHO)(CH3)	C(CCC)(OH)(H)2	C(C[5]C[5]N[5]H)(CCC)(H)	122.9760	0.000	1	122.9760	0.000	1	121.3550	5.255	2	121.1704	3.989	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:2:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHO)(CH3)	C(CCC)(OH)(H)2	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]H)(CHHO)(CH3)	C(CCC)(OH)(H)2	C(C[5]C[5]O[5]H)(CCC)(H)	119.7340	0.000	1	119.7340	0.000	1	121.3550	5.255	2	121.1704	3.989	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:2:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CHHO)(CH3)	C(CCC)(OC)(H)2	C(C[6]C[6]2C)(CCC)(H)	C(CC[6]H)(CHHO)(CH3)	C(CCC)(OC)(H)2	C(C[6]C[6]2C)(CCC)(H)	118.4120	0.000	1	118.4120	0.000	1	121.0473	5.293	3	121.1704	3.989	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:2:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CHHO)(CH3)	C(CCC)(OH)(H)2	C(C[6]C[6,6a]C[6]H)(CCC)(H)	C(CC[6]H)(CHHO)(CH3)	C(CCC)(OH)(H)2	C(C[6]C[6,6a]C[6]H)(CCC)(H)	122.3650	0.410	2	122.3650	0.168	2	121.0473	5.293	3	121.1704	3.989	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCF)(CCHH)	C(CCC)(CNO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCCF)(CCHH)	C(CCC)(CNO)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.2750	0.000	1	124.2750	0.000	1	124.1740	3.485	4	123.0437	7.535	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CF3)	C(CC[6]O)(CCC)(H)2	C(C[6a]C[6a,6a]C[6a])(CCC)(H)	C(CC[6a]H)(CCHH)(CF3)	C(CC[6]O)(CCC)(H)2	C(C[6a]C[6a,6a]C[6a])(CCC)(H)	126.4760	0.000	1	126.4760	0.000	1	124.1740	3.485	4	123.0437	7.535	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)2	C(CCC)2(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)2	C(CCC)2(H)2	C(C[6a]C[6a]2)(CCC)(H)	121.9100	0.000	1	121.9100	0.000	1	124.1740	3.485	4	123.0437	7.535	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CRhCC)(CCHH)	C(CCC)2(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CRhCC)(CCHH)	C(CCC)2(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.0350	0.000	1	124.0350	0.000	1	124.1740	3.485	4	123.0437	7.535	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCCH)(CHHN)	C(CCC)(NCS)(H)2	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CCCH)(CHHN)	C(CCC)(NCS)(H)2	C(C[5a]C[5a]N[5a])(CCC)(H)	123.2210	0.000	1	123.2210	0.000	1	123.2210	0.000	1	123.0437	7.535	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(CH3)	C(CCC)(NSS)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CHHN)(CH3)	C(CCC)(NSS)(H)2	C(C[6a]C[6a]2)(CCC)(H)	118.3450	0.000	1	118.3450	0.000	1	118.3450	0.000	1	123.0437	7.535	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:C-3:F-1:F-1:	C[5a]-3:C[6a]-3:C-3:	C(CC[5a]C[6a])(CCFF)(CHHN)	C(CCC)(COO)(F)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	C(CC[5a]C[6a])(CCFF)(CHHN)	C(CCC)(COO)(F)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	122.0615	0.159	2	122.0615	0.025	2	122.0615	0.025	2	120.5073	3.565	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:C-3:F-1:F-1:	C[6a]-3:B[5]-3:C-3:	C(CC[6a]B[5])(CCFF)(CH3)	C(CCC)(COO)(F)2	C(C[6a]C[6a]2)(B[5]O[5]2)(CCC)	C(CC[6a]B[5])(CCFF)(CH3)	C(CCC)(COO)(F)2	C(C[6a]C[6a]2)(B[5]O[5]2)(CCC)	121.9290	0.000	1	121.9290	0.000	1	121.9290	0.000	1	120.5073	3.565	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-3:	C(CC[5a]C[6a])(CCFF)(CHHN)	C(CCC)(NCC)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	C(CC[5a]C[6a])(CCFF)(CHHN)	C(CCC)(NCC)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	119.8140	0.325	2	119.8140	0.106	2	119.8140	0.106	2	120.5073	3.565	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:3:	C-3:P-4:C-4:	C-3:N-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-3:	C(CC[5a]C[6a])(PC[6a]2O)(CHHN)	C(CCP)(NCC)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCP)	C(CC[5a]C[6a])(PC[6a]2O)(CHHN)	C(CCP)(NCC)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCP)	117.3640	0.000	1	117.3640	0.000	1	117.3640	0.000	1	120.5073	3.565	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CC[5]H)(CCC)(H)2	C(C[5]Si[5]C[5]H)(CCC)(H)	C(CC[5]H)(CCHH)(CH3)	C(CC[5]H)(CCC)(H)2	C(C[5]Si[5]C[5]H)(CCC)(H)	122.5076	0.983	5	122.5076	0.965	5	122.5076	0.965	5	122.5076	0.965	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:3:1:	3:3:1:	C-3:C-4:C-4:	C-3:C-3:C-3:F-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCF)(CCHH)	C(CCC)(COO)2(F)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCCF)(CCHH)	C(CCC)(COO)2(F)	C(C[6a]C[6a]2)(CCC)(H)	118.4500	0.000	1	118.4500	0.000	1	118.4500	0.000	1	120.8310	11.686	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:3:1:	3:3:1:	C-3:C-4:C-4:	C-3:C-3:C-3:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCCH)(CHHN)	C(CCC)(COO)2(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CCCH)(CHHN)	C(CCC)(COO)2(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	119.2950	0.000	1	119.2950	0.000	1	119.2950	0.000	1	120.8310	11.686	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:3:1:	3:3:1:	C-3:C-4:C-4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(CC3)	C(CCC)(COO)2(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCCH)(CC3)	C(CCC)(COO)2(H)	C(C[6a]C[6a]2)(CCC)(H)	124.7480	0.000	1	124.7480	0.000	1	124.7480	0.000	1	120.8310	11.686	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	3:3:3:2:	3:3:1:	C-3:C-4:C-4:	C-3:C-3:C-3:C-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCCH)(CC3)	C(CCC)(COO)2(CC)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCCH)(CC3)	C(CCC)(COO)2(CC)	C(C[6a]C[6a]2)(CCC)(H)	119.6920	0.000	1	119.6920	0.000	1	119.6920	0.000	1	119.6920	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(CH3)	C(CC3)(CCC)(H)2	C(C[5a]N[5a]2)(CCC)(H)	C(CC[5a]H)(CCHH)(CH3)	C(CC3)(CCC)(H)2	C(C[5a]N[5a]2)(CCC)(H)	127.6820	0.176	3	127.6820	0.031	3	127.6820	0.031	3	123.8732	11.730	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[6]C[6]2)(CCC)(H)	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[6]C[6]2)(CCC)(H)	125.5930	0.000	1	125.5930	0.000	1	125.5930	0.000	1	123.8732	11.730	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CC3)	C(CC3)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(CC3)	C(CC3)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	122.5075	0.117	2	122.5075	0.014	2	123.0780	0.444	4	123.8732	11.730	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	123.5590	0.000	1	123.5590	0.000	1	123.0780	0.444	4	123.8732	11.730	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)2	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)2	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	123.7380	0.000	1	123.7380	0.000	1	123.0780	0.444	4	123.8732	11.730	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	N[5]-3:C-3:I-1:	C(CN[5]I)(CCHH)2	C(CCHH)(CCC)(H)2	C(N[5]C[5]2)(CCC)(I)	C(CN[5]I)(CCHH)2	C(CCHH)(CCC)(H)2	C(N[5]C[5]2)(CCC)(I)	125.0245	0.327	2	125.0245	0.107	2	125.0245	0.107	2	123.8732	11.730	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:1:	C-3:C-4:C-4:	P-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CRuCH)(CHHP)	C(PRuCC)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CRuCH)(CHHP)	C(PRuCC)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	117.7395	0.791	2	117.7395	0.626	2	117.7395	0.626	2	123.8732	11.730	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:B-3:C-3:	C(CC[6a]B)(CCHH)2	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(BC[6a]2)(CCC)	C(CC[6a]B)(CCHH)2	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(BC[6a]2)(CCC)	122.7550	0.327	2	122.7550	0.107	2	122.7550	0.107	2	122.4586	0.197	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCCH)(CCHH)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCC)	C(CC[6a]C)(CCCH)(CCHH)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CC[6a]C)(CCC)	122.5130	0.083	2	122.5130	0.007	2	122.5130	0.007	2	122.4586	0.197	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:3:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CCHH)(CH3)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(NCH)	C(CC[6a]N)(CCHH)(CH3)	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(NCH)	121.7570	0.000	1	121.7570	0.000	1	121.7570	0.000	1	122.4586	0.197	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:4:3:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:B-4:C-3:	C(CC[6a]B)(CCHH)2	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(BC[6a]2C)(CCC)	C(CC[6a]B)(CCHH)2	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(BC[6a]2C)(CCC)	123.6425	0.210	2	123.6425	0.044	2	123.0684	1.562	8	123.0684	1.562	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:4:3:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:B-4:C-3:	C(CC[6a]B)(CCHH)2	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(BC[6a]2H)(CCC)	C(CC[6a]B)(CCHH)2	C(CCHH)(CCC)(H)2	C(C[6a]C[6a]2)(BC[6a]2H)(CCC)	122.5435	2.320	2	122.5435	5.382	2	123.0684	1.562	8	123.0684	1.562	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:4:3:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:B-4:C-3:	C(CC[6a]B)(CCHH)2	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(BC[6a]2F)(CCC)	C(CC[6a]B)(CCHH)2	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(BC[6a]2F)(CCC)	123.0850	1.254	2	123.0850	1.574	2	123.0684	1.562	8	123.0684	1.562	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	3:4:3:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:B-4:C-3:	C(CC[6a]B)(CCHH)2	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(BC[6a]2H)(CCC)	C(CC[6a]B)(CCHH)2	C(CH3)(CCC)(H)2	C(C[6a]C[6a]2)(BC[6a]2H)(CCC)	123.0025	1.647	2	123.0025	2.712	2	123.0684	1.562	8	123.0684	1.562	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5,5,6]-4:C-3:H-1:	C(CC[5,5,6]H)(CCCH)(CCHH)	C(CCHH)(CCC)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(CCC)(H)	C(CC[5,5,6]H)(CCCH)(CCHH)	C(CCHH)(CCC)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(CCC)(H)	122.6570	0.000	1	122.6570	0.000	1	122.6570	0.000	1	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-3:H-1:	C(CC[5,6]H)(CCCH)(CCHH)	C(CC[3]HH)(CCC)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCC)(H)	C(CC[5,6]H)(CCCH)(CCHH)	C(CC[3]HH)(CCC)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCC)(H)	123.3965	0.418	2	123.3965	0.175	2	123.3965	0.175	2	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[5]C[5]2H)(CCC)(H)	C(CC[5]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[5]C[5]2H)(CCC)(H)	120.3900	0.000	1	120.3900	0.000	1	120.4882	6.759	5	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[5]C[5]O[5]H)(CCC)(H)	121.5760	4.404	2	121.5760	19.394	2	120.4882	6.759	5	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CC[3]HH)(CCC)(H)2	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]H)(CCHH)(CH3)	C(CC[3]HH)(CCC)(H)2	C(C[5]C[5]O[5]H)(CCC)(H)	120.6960	0.000	1	120.6960	0.000	1	120.4882	6.759	5	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCC)(H)	C(CC[5]H)(CCHH)(CH3)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCC)(H)	118.2030	0.000	1	118.2030	0.000	1	120.4882	6.759	5	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCCH)(CCC)(H)2	C(C[6]C[5,6]C[6]H)(CCC)(H)	C(CC[6]H)(CCHH)(CH3)	C(CCCH)(CCC)(H)2	C(C[6]C[5,6]C[6]H)(CCC)(H)	121.0820	0.000	1	121.0820	0.000	1	120.1708	1.264	11	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[6]C[5,6]C[6]H)(CCC)(H)	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[6]C[5,6]C[6]H)(CCC)(H)	120.4603	1.092	7	120.4603	1.192	7	120.1708	1.264	11	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[6]C[6]O[6]C)(CCC)(H)	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[6]C[6]O[6]C)(CCC)(H)	118.3400	0.000	1	118.3400	0.000	1	120.1708	1.264	11	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[6]C[6]O[6]H)(CCC)(H)	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(C[6]C[6]O[6]H)(CCC)(H)	119.6175	0.326	2	119.6175	0.106	2	120.1708	1.264	11	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	P-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CHHP)(CH3)	C(PC[6a]2Mn)(CCC)(H)2	C(C[5]C[5]2Mn)(CCC)(H)	C(CC[5]H)(CHHP)(CH3)	C(PC[6a]2Mn)(CCC)(H)2	C(C[5]C[5]2Mn)(CCC)(H)	122.7162	0.500	5	122.7162	0.250	5	122.7162	0.250	5	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	P-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CHHP)(CH3)	C(PC[6a]2Cr)(CCC)(H)2	C(C[6]C[6]2Cr)(CCC)(H)	C(CC[6]H)(CHHP)(CH3)	C(PC[6a]2Cr)(CCC)(H)2	C(C[6]C[6]2Cr)(CCC)(H)	123.7450	0.000	1	123.7450	0.000	1	123.7450	0.000	1	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:	C-3:C-4:C-4:	S-4:C-3:H-1:H-1:	C[3]-4:C-3:H-1:	C(CC[3]H)(CHHS)(CH3)	C(SC[6a]OO)(CCC)(H)2	C(C[3]C[3]2P)(CCC)(H)	C(CC[3]H)(CHHS)(CH3)	C(SC[6a]OO)(CCC)(H)2	C(C[3]C[3]2P)(CCC)(H)	119.1945	1.374	2	119.1945	1.888	2	119.1945	1.888	2	121.0920	3.631	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHO)(CH3)	C(CCCH)(CCC)(OC)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CCHO)(CH3)	C(CCCH)(CCC)(OC)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	117.7660	0.000	1	117.7660	0.000	1	118.9427	1.228	6	118.9427	1.228	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]CH)(CCC)(OC)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]CH)(CCC)(OC)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	118.3990	0.000	1	118.3990	0.000	1	118.9427	1.228	6	118.9427	1.228	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OC)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OC)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	119.3583	1.363	3	119.3583	1.859	3	118.9427	1.228	6	118.9427	1.228	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OC)(H)	C(C[5a]N[5a]S[5a])(CCC)(H)	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OC)(H)	C(C[5a]N[5a]S[5a])(CCC)(H)	119.4160	0.000	1	119.4160	0.000	1	118.9427	1.228	6	118.9427	1.228	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	3:3:3:	C-3:C-4:C-4:	P-4:C-3:N-2:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CHNP)(CH3)	C(PC[6a]2O)(CCC)(NC)(H)	C(C[6a]C[6a]2)(CCC)(COO)	C(CC[6a]C)(CHNP)(CH3)	C(PC[6a]2O)(CCC)(NC)(H)	C(C[6a]C[6a]2)(CCC)(COO)	121.3090	0.000	1	121.3090	0.000	1	121.3090	0.000	1	121.3090	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OC)(H)	C(C[5]C[5]2H)(CCC)(H)	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OC)(H)	C(C[5]C[5]2H)(CCC)(H)	120.3470	2.214	7	120.3470	4.901	7	120.8761	7.340	13	120.7896	6.880	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OH)(H)	C(C[5]C[5]2H)(CCC)(H)	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OH)(H)	C(C[5]C[5]2H)(CCC)(H)	119.4520	0.340	3	119.4520	0.116	3	120.8761	7.340	13	120.7896	6.880	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CCHO)(CCC)(OC)(H)	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]H)(CCHO)(CH3)	C(CCHO)(CCC)(OC)(H)	C(C[5]C[5]O[5]H)(CCC)(H)	125.7320	0.000	1	125.7320	0.000	1	120.8761	7.340	13	120.7896	6.880	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OH)(H)	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OH)(H)	C(C[5]C[5]O[5]H)(CCC)(H)	125.7490	0.000	1	125.7490	0.000	1	120.8761	7.340	13	120.7896	6.880	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CC[6]HH)(CCC)(OH)(H)	C(C[5]C[5]2H)(CCC)(H)	C(CC[5]H)(CCHO)(CH3)	C(CC[6]HH)(CCC)(OH)(H)	C(C[5]C[5]2H)(CCC)(H)	119.1230	0.000	1	119.1230	0.000	1	120.8761	7.340	13	120.7896	6.880	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:2:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[6]-4:C-3:H-1:	C(CC[6]H)(CCHO)(CH3)	C(CCHH)(CCC)(OH)(H)	C(C[6]C[6,6]C[6]H)(CCC)(H)	C(CC[6]H)(CCHO)(CH3)	C(CCHH)(CCC)(OH)(H)	C(C[6]C[6,6]C[6]H)(CCC)(H)	119.6650	0.000	1	119.6650	0.000	1	119.6650	0.000	1	120.7896	6.880	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:3:3:3:	3:3:1:	C-3:C-4:C-4:	C-4:C-3:C-3:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(CC3)	C(CH3)(CCC)(COO)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CCHH)(CC3)	C(CH3)(CCC)(COO)2	C(C[6a]C[6a]2)(CCC)(H)	119.6095	0.446	2	119.6095	0.199	2	119.6095	0.199	2	119.6095	0.199	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:4:3:1:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCCH)(CH3)	C(CC[3]HH)(CCHH)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C(CC[5a]H)(CCCH)(CH3)	C(CC[3]HH)(CCHH)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	119.0280	0.000	1	119.0280	0.000	1	119.0280	0.000	1	119.0280	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:4:3:1:	3:3:3:	C-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCCH)(CCHH)	C(CCHH)2(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCC)	C(CC[6a]C)(CCCH)(CCHH)	C(CCHH)2(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCC)	118.9405	0.267	2	118.9405	0.071	2	118.9405	0.071	2	118.9405	0.071	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:4:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C[5,5,6]-4:C-3:H-1:	C(CC[5,5,6]H)(CCCH)(CCHH)	C(CH3)2(CCC)(H)	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(CCC)(H)	C(CC[5,5,6]H)(CCCH)(CCHH)	C(CH3)2(CCC)(H)	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(CCC)(H)	118.5420	0.000	1	118.5420	0.000	1	118.5420	0.000	1	123.0157	19.183	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:4:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:	C(CC[5,6]H)(CCCH)(CCHH)	C(CH3)2(CCC)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCC)(H)	C(CC[5,6]H)(CCCH)(CCHH)	C(CH3)2(CCC)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCC)(H)	122.2390	0.014	2	122.2390	0.000	2	122.2390	0.000	2	123.0157	19.183	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:4:3:1:	4:3:1:	C-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCCH)(CH3)	C(CCCH)(CCHO)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCC)(H)	C(CC[5]H)(CCCH)(CH3)	C(CCCH)(CCHO)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCC)(H)	129.0430	0.000	1	129.0430	0.000	1	129.0430	0.000	1	123.0157	19.183	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	3:4:4:	4:4:3:3:	3:3:1:	C-3:C-4:C-4:	C-4:C-4:C-3:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC3)(CH3)	C(CCHH)(CH3)(CCC)(COO)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]H)(CC3)(CH3)	C(CCHH)(CH3)(CCC)(COO)	C(C[6a]C[6a]2)(CCC)(H)	125.9950	0.000	1	125.9950	0.000	1	125.9950	0.000	1	125.9950	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:2:3:	3:4:3:2:	4:3:1:	C-4:O-2:C-3:	C[6a]-3:C-4:C-3:C-2:	C-4:C-3:I-1:	C(CC[6a]CC)(OC[6a])(CCI)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(CH3)(CCO)(I)	C(CC[6a]CC)(OC[6a])(CCI)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(CH3)(CCO)(I)	123.8400	0.000	1	123.8400	0.000	1	123.8400	0.000	1	123.8400	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NC[5])(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NC[5])(CCH)(H)2	C(CCH)(H)2	125.7840	0.000	1	125.7840	0.000	1	125.7840	0.000	1	125.8169	9.138	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:1:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:Cl-1:Cl-1:	C(CHHO)(CCl2)(H)	C(OC[6a])(CCH)(H)2	C(CCH)(Cl)2	C(CHHO)(CCl2)(H)	C(OC[6a])(CCH)(H)2	C(CCH)(Cl)2	125.6142	1.490	4	125.6142	2.219	4	125.6142	2.219	4	125.8169	9.138	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:1:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CHH)(H)	C(OB[6,6])(CCH)(H)2	C(CCH)(H)2	C(CHHO)(CHH)(H)	C(OB[6,6])(CCH)(H)2	C(CCH)(H)2	123.9570	0.000	1	123.9570	0.000	1	125.7250	10.381	64	125.8169	9.138	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:1:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CHH)(H)	C(OC[6])(CCH)(H)2	C(CCH)(H)2	C(CHHO)(CHH)(H)	C(OC[6])(CCH)(H)2	C(CCH)(H)2	125.7002	0.895	4	125.7002	0.802	4	125.7250	10.381	64	125.8169	9.138	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:1:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CHH)(H)	C(OC[6a])(CCH)(H)2	C(CCH)(H)2	C(CHHO)(CHH)(H)	C(OC[6a])(CCH)(H)2	C(CCH)(H)2	125.7566	3.344	59	125.7566	11.179	59	125.7250	10.381	64	125.8169	9.138	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(SC[5])(CCH)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(SC[5])(CCH)(H)2	C(CCH)(H)2	123.8720	0.000	1	123.8720	0.000	1	126.0838	3.898	6	125.8169	9.138	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(SC[5a])(CCH)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(SC[5a])(CCH)(H)2	C(CCH)(H)2	124.8990	1.993	2	124.8990	3.971	2	126.0838	3.898	6	125.8169	9.138	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(SC[6])(CCH)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(SC[6])(CCH)(H)2	C(CCH)(H)2	128.1330	0.000	1	128.1330	0.000	1	126.0838	3.898	6	125.8169	9.138	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(SC[6a])(CCH)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(SC[6a])(CCH)(H)2	C(CCH)(H)2	127.3500	0.642	2	127.3500	0.412	2	126.0838	3.898	6	125.8169	9.138	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:1:1:	C-4:C-3:I-1:	O-2:C-3:H-1:H-1:	C-3:H-1:I-1:	C(CHHO)(CHI)(I)	C(OC[6a])(CCI)(H)2	C(CCI)(H)(I)	C(CHHO)(CHI)(I)	C(OC[6a])(CCI)(H)2	C(CCI)(H)(I)	128.3800	0.246	2	128.3800	0.061	2	128.3800	0.061	2	125.8169	9.138	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:3:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCH)(H)	C(OC[6a])(CCH)(H)2	C(CCH)(COO)(H)	C(CHHO)(CCH)(H)	C(OC[6a])(CCH)(H)2	C(CCH)(COO)(H)	126.7245	1.221	2	126.7245	1.491	2	126.7245	1.491	2	126.1540	1.722	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:3:1:	C-4:C-3:O-1:	O-2:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCH)(O)	C(OC[6])(CCO)(H)2	C(CC[6]H)(CCO)(H)	C(CHHO)(CCH)(O)	C(OC[6])(CCO)(H)2	C(CC[6]H)(CCO)(H)	125.0130	0.000	1	125.0130	0.000	1	125.0130	0.000	1	126.1540	1.722	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:3:2:	C-4:C-3:O-1:	S-2:C-3:H-1:H-1:	C-3:C-3:N-2:	C(CHHS)(CCN)(O)	C(SC[5a])(CCO)(H)2	C(CCO)(COO)(NO)	C(CHHS)(CCN)(O)	C(SC[5a])(CCO)(H)2	C(CCO)(COO)(NO)	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	3:3:3:	C-4:C-3:O-1:	O-2:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CHHO)(CCC)(O)	C(OC[6a])(CCO)(H)2	C(CC[6a]H)(CC[6a]O)(CCO)	C(CHHO)(CCC)(O)	C(OC[6a])(CCO)(H)2	C(CC[6a]H)(CC[6a]O)(CCO)	120.9930	0.000	1	120.9930	0.000	1	120.9930	0.000	1	120.9930	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(OC[5])(CCH)(H)2	C(CH3)(CCH)(H)	C(CHHO)(CCH)(H)	C(OC[5])(CCH)(H)2	C(CH3)(CCH)(H)	122.1513	2.902	3	122.1513	8.424	3	125.7088	3.495	51	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(OC[5])(CCH)(H)2	C(CHHO)(CCH)(H)	C(CHHO)(CCH)(H)	C(OC[5])(CCH)(H)2	C(CHHO)(CCH)(H)	125.8040	1.233	2	125.8040	1.521	2	125.7088	3.495	51	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(OC[6])(CCH)(H)2	C(CC[6]HH)(CCH)(H)	C(CHHO)(CCH)(H)	C(OC[6])(CCH)(H)2	C(CC[6]HH)(CCH)(H)	126.2110	0.000	1	126.2110	0.000	1	125.7088	3.495	51	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(OC[6])(CCH)(H)2	C(CHHO)(CCH)(H)	C(CHHO)(CCH)(H)	C(OC[6])(CCH)(H)2	C(CHHO)(CCH)(H)	124.6442	0.984	4	124.6442	0.968	4	125.7088	3.495	51	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(OC[6a])(CCH)(H)2	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)	C(OC[6a])(CCH)(H)2	C(CCHH)(CCH)(H)	125.2870	1.436	6	125.2870	2.063	6	125.7088	3.495	51	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(OC[6a])(CCH)(H)2	C(CHHN)(CCH)(H)	C(CHHO)(CCH)(H)	C(OC[6a])(CCH)(H)2	C(CHHN)(CCH)(H)	125.9230	0.000	1	125.9230	0.000	1	125.7088	3.495	51	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(OC[6a])(CCH)(H)2	C(CHHO)(CCH)(H)	C(CHHO)(CCH)(H)	C(OC[6a])(CCH)(H)2	C(CHHO)(CCH)(H)	125.6990	1.724	24	125.6990	2.973	24	125.7088	3.495	51	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(OP[6])(CCH)(H)2	C(CHHO)(CCH)(H)	C(CHHO)(CCH)(H)	C(OP[6])(CCH)(H)2	C(CHHO)(CCH)(H)	127.3880	0.546	10	127.3880	0.298	10	125.7088	3.495	51	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHS)(CCH)(H)	C(SC[5a])(CCH)(H)2	C(CHHS)(CCH)(H)	C(CHHS)(CCH)(H)	C(SC[5a])(CCH)(H)2	C(CHHS)(CCH)(H)	124.9365	0.626	2	124.9365	0.392	2	124.4588	0.594	4	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHS)(CCH)(H)	C(SC[6])(CCH)(H)2	C(CHHS)(CCH)(H)	C(CHHS)(CCH)(H)	C(SC[6])(CCH)(H)2	C(CHHS)(CCH)(H)	124.4700	0.000	1	124.4700	0.000	1	124.4588	0.594	4	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHS)(CCH)(H)	C(SC[6a])(CCH)(H)2	C(CHHS)(CCH)(H)	C(CHHS)(CCH)(H)	C(SC[6a])(CCH)(H)2	C(CHHS)(CCH)(H)	123.4920	0.000	1	123.4920	0.000	1	124.4588	0.594	4	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:1:	C-4:C-3:I-1:	O-2:C-3:H-1:H-1:	C-4:C-3:I-1:	C(CHHO)(CCI)(I)	C(OC[6a])(CCI)(H)2	C(CC[6a]2H)(CCI)(I)	C(CHHO)(CCI)(I)	C(OC[6a])(CCI)(H)2	C(CC[6a]2H)(CCI)(I)	128.0690	0.000	1	128.0690	0.000	1	128.0690	0.000	1	125.6617	3.422	56	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CCC)(H)	C(OC[5])(CCH)(H)2	C(CC[6a]C[5]H)(CCH)(COO)	C(CHHO)(CCC)(H)	C(OC[5])(CCH)(H)2	C(CC[6a]C[5]H)(CCH)(COO)	122.5160	0.626	2	122.5160	0.392	2	125.1484	13.986	5	125.1484	13.986	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CCC)(H)	C(OC[5a])(CCH)(H)2	C(CC[5a]C[6a]H)(CCH)(COO)	C(CHHO)(CCC)(H)	C(OC[5a])(CCH)(H)2	C(CC[5a]C[6a]H)(CCH)(COO)	126.6675	5.667	2	126.6675	32.120	2	125.1484	13.986	5	125.1484	13.986	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:3:3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CCC)(H)	C(OC[6a])(CCH)(H)2	C(CH3)(CCH)(COO)	C(CHHO)(CCC)(H)	C(OC[6a])(CCH)(H)2	C(CH3)(CCH)(COO)	127.3750	0.000	1	127.3750	0.000	1	125.1484	13.986	5	125.1484	13.986	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:4:3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CCC)(H)	C(OC[5])(CCH)(H)2	C(CC[5]HO)(CHHO)(CCH)	C(CHHO)(CCC)(H)	C(OC[5])(CCH)(H)2	C(CC[5]HO)(CHHO)(CCH)	128.2910	0.000	1	128.2910	0.000	1	126.2101	1.324	14	126.2101	1.324	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:4:3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CCC)(H)	C(OC[6a])(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CHHO)(CCC)(H)	C(OC[6a])(CCH)(H)2	C(CCHH)(CH3)(CCH)	125.3105	1.890	2	125.3105	3.572	2	126.2101	1.324	14	126.2101	1.324	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:3:1:1:	4:4:3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CCC)(H)	C(OC[6a])(CCH)(H)2	C(CH3)2(CCH)	C(CHHO)(CCC)(H)	C(OC[6a])(CCH)(H)2	C(CH3)2(CCH)	126.1845	0.876	11	126.1845	0.768	11	126.2101	1.324	14	126.2101	1.324	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:4:3:1:	3:1:1:	C-4:C-3:H-1:	O-2:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(H)	C(OC[6a])(CHHN)(CCH)(H)	C(CCH)(H)2	C(CCHO)(CHH)(H)	C(OC[6a])(CHHN)(CCH)(H)	C(CCH)(H)2	123.1110	0.000	1	123.1110	0.000	1	123.1110	0.000	1	123.8225	1.012	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:4:3:1:	3:1:1:	C-4:C-3:H-1:	S-2:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCHS)(CHH)(H)	C(SN[5])(CCHN)(CCH)(H)	C(CCH)(H)2	C(CCHS)(CHH)(H)	C(SN[5])(CCHN)(CCH)(H)	C(CCH)(H)2	124.5340	0.000	1	124.5340	0.000	1	124.5340	0.000	1	123.8225	1.012	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:4:3:1:	3:3:1:	C-4:C-3:H-1:	O-2:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(OC[6])(CCHO)(CCH)(H)	C(CCH)(CCO)(H)	C(CCHO)(CCH)(H)	C(OC[6])(CCHO)(CCH)(H)	C(CCH)(CCO)(H)	132.8680	0.000	1	132.8680	0.000	1	132.8680	0.000	1	132.8680	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:4:3:1:	4:3:1:	C-4:C-3:H-1:	O-2:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(OC[6])(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(OC[6])(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	125.6690	0.000	1	125.6690	0.000	1	125.6690	0.000	1	125.6690	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:4:4:3:	2:3:1:	C-4:C-3:H-1:	O-2:C-4:C-4:C-3:	O-2:C-3:H-1:	C(CCCO)(CHO)(H)	C(OC[6a])(CH3)2(CCH)	C(OC[6a])(CCH)(H)	C(CCCO)(CHO)(H)	C(OC[6a])(CH3)2(CCH)	C(OC[6a])(CCH)(H)	130.4800	0.000	1	130.4800	0.000	1	130.4800	0.000	1	130.4800	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:4:4:3:	3:1:1:	C-4:C-3:H-1:	O-2:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CCCO)(CHH)(H)	C(OC[6])(CCHO)(CH3)(CCH)	C(CCH)(H)2	C(CCCO)(CHH)(H)	C(OC[6])(CCHO)(CH3)(CCH)	C(CCH)(H)2	126.0190	0.000	1	126.0190	0.000	1	126.0190	0.000	1	126.0190	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	2:4:4:3:	4:3:1:	C-4:C-3:H-1:	O-2:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CCCO)(CCH)(H)	C(OC[5])(CH3)2(CCH)	C(CC[5]HH)(CCH)(H)	C(CCCO)(CCH)(H)	C(OC[5])(CH3)2(CCH)	C(CC[5]HH)(CCH)(H)	127.2880	0.000	1	127.2880	0.000	1	127.2880	0.000	1	127.2880	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	2:3:2:	C-4:C-3:I-1:	C-3:H-1:H-1:H-1:	O-2:C-3:C-2:	C(CH3)(CCO)(I)	C(CCI)(H)3	C(OC[6a])(CCI)(CC)	C(CH3)(CCO)(I)	C(CCI)(H)3	C(OC[6a])(CCI)(CC)	126.4520	0.000	1	126.4520	0.000	1	126.4520	0.000	1	126.4520	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	2:3:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	S-2:C-3:C-3:	C(CH3)(CCS)(H)	C(CCH)(H)3	C(SC[6a])(CCH)(CHN)	C(CH3)(CCS)(H)	C(CCH)(H)3	C(SC[6a])(CCH)(CHN)	128.6250	0.000	1	128.6250	0.000	1	128.6250	0.000	1	123.3670	5.753	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	2:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	S-2:C-3:C-3:	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SC[5])(CCO)2	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SC[5])(CCO)2	122.2157	0.876	3	122.2157	0.768	3	122.4907	0.452	6	123.3670	5.753	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	2:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	S-2:C-3:C-3:	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SC[5a])(CCO)2	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SC[5a])(CCO)2	122.5820	0.264	2	122.5820	0.070	2	122.4907	0.452	6	123.3670	5.753	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	2:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	S-2:C-3:C-3:	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SC[6a])(CCO)2	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SC[6a])(CCO)2	123.1330	0.000	1	123.1330	0.000	1	122.4907	0.452	6	123.3670	5.753	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	2:4:3:	C-4:C-3:I-1:	C-3:H-1:H-1:H-1:	O-2:C-4:C-3:	C(CH3)(CCO)(I)	C(CCI)(H)3	C(OC[6a])(CC3)(CCI)	C(CH3)(CCO)(I)	C(CCI)(H)3	C(OC[6a])(CC3)(CCI)	127.6160	0.000	1	127.6160	0.000	1	127.6160	0.000	1	122.9070	44.349	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	2:4:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(NC[6a])(CH3)(CCO)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(NC[6a])(CH3)(CCO)	118.1980	0.000	1	118.1980	0.000	1	118.1980	0.000	1	122.9070	44.349	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CH3)(CHH)(H)	C(CCH)(H)3	C(CCH)(H)2	C(CH3)(CHH)(H)	C(CCH)(H)3	C(CCH)(H)2	115.9460	0.000	1	115.9460	0.000	1	115.9460	0.000	1	115.7320	0.092	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:1:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CH3)(CHH)(O)	C(CCO)(H)3	C(CCO)(H)2	C(CH3)(CHH)(O)	C(CCO)(H)3	C(CCO)(H)2	115.5180	0.000	1	115.5180	0.000	1	115.5180	0.000	1	115.7320	0.092	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-2:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(CN)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(CN)(H)	126.1785	5.926	2	126.1785	35.121	2	126.1785	35.121	2	122.5023	37.241	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:O-2:H-1:	C(CH3)(CHO)(H)	C(CCH)(H)3	C(CCH)(OC)(H)	C(CH3)(CHO)(H)	C(CCH)(H)3	C(CCH)(OC)(H)	125.9165	0.309	2	125.9165	0.095	2	125.9165	0.095	2	122.5023	37.241	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(COO)(O)	C(CCO)(H)3	C(CCO)(OH)(O)	C(CH3)(COO)(O)	C(CCO)(H)3	C(CCO)(OH)(O)	115.1850	0.000	1	115.1850	0.000	1	115.4120	0.103	2	122.5023	37.241	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:2:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(COO)(O)	C(CCO)(H)3	C(CCO)(ORu)(O)	C(CH3)(COO)(O)	C(CCO)(H)3	C(CCO)(ORu)(O)	115.6390	0.000	1	115.6390	0.000	1	115.4120	0.103	2	122.5023	37.241	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-2:C-2:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)(CN)2	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)(CN)2	117.4680	0.000	1	117.4680	0.000	1	117.4680	0.000	1	118.2960	0.280	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:2:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-2:N-2:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)(CN)(NN)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)(CN)(NN)	118.4340	0.420	6	118.4340	0.176	6	118.4340	0.176	6	118.2960	0.280	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:C-3:H-1:	C(CCl3)(CCH)(H)	C(CCH)(Cl)3	C(CC[6a]O)(CCH)(H)	C(CCl3)(CCH)(H)	C(CCH)(Cl)3	C(CC[6a]O)(CCH)(H)	128.2100	0.000	1	128.2100	0.000	1	128.2100	0.000	1	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(H)	C(CCH)(F)3	C(CCH)(CHN)(H)	C(CF3)(CCH)(H)	C(CCH)(F)3	C(CCH)(CHN)(H)	123.5300	0.000	1	123.5300	0.000	1	123.0463	0.135	4	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(H)	C(CCH)(F)3	C(CCH)(COO)(H)	C(CF3)(CCH)(H)	C(CCH)(F)3	C(CCH)(COO)(H)	122.8820	0.303	2	122.8820	0.092	2	123.0463	0.135	4	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(H)	C(CCH)(F)3	C(CC[6a]N)(CCH)(H)	C(CF3)(CCH)(H)	C(CCH)(F)3	C(CC[6a]N)(CCH)(H)	122.8910	0.000	1	122.8910	0.000	1	123.0463	0.135	4	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:F-1:H-1:H-1:	C-3:C-3:H-1:	C(CFHH)(CCH)(H)	C(CCH)(F)(H)2	C(CCH)2(H)	C(CFHH)(CCH)(H)	C(CCH)(F)(H)2	C(CCH)2(H)	126.1130	0.000	1	126.1130	0.000	1	126.1130	0.000	1	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:F-1:	C(CH3)(CCF)(H)	C(CCH)(H)3	C(CC[6a]O)(CCH)(F)	C(CH3)(CCF)(H)	C(CCH)(H)3	C(CC[6a]O)(CCH)(F)	125.3160	0.000	1	125.3160	0.000	1	125.3160	0.000	1	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(CCO)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(CCO)(H)	122.8870	4.633	3	122.8870	21.461	3	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(CCP)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(CCP)(H)	123.5950	0.891	3	123.5950	0.793	3	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(CHN)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(CHN)(H)	122.0180	6.807	3	122.0180	46.331	3	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(CNO)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(CNO)(H)	126.0296	0.548	8	126.0296	0.300	8	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(COO)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)(COO)(H)	126.3313	1.180	7	126.3313	1.393	7	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)2(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCH)2(H)	124.6143	6.199	29	124.6143	38.428	29	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[5]H)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[5]H)(CCH)(H)	125.0440	0.000	1	125.0440	0.000	1	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[6a]C)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[6a]C)(CCH)(H)	124.2960	0.000	1	124.2960	0.000	1	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[6a]O)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[6a]O)(CCH)(H)	125.8745	0.709	2	125.8745	0.503	2	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CN[5]O)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CN[5]O)(CCH)(H)	124.4290	0.160	2	124.4290	0.026	2	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CN[6]O)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CN[6]O)(CCH)(H)	125.6660	0.000	1	125.6660	0.000	1	124.7914	21.963	60	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:S-3:H-1:	C(CH3)(CHS)(H)	C(CCH)(H)3	C(CCH)(SCO)(H)	C(CH3)(CHS)(H)	C(CCH)(H)3	C(CCH)(SCO)(H)	124.6700	0.000	1	124.6700	0.000	1	124.6700	0.000	1	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:I-1:	C-3:C-3:I-1:	C(CHHI)(CCI)(H)	C(CCH)(H)2(I)	C(CC[6a]S)(CCH)(I)	C(CHHI)(CCI)(H)	C(CCH)(H)2(I)	C(CC[6a]S)(CCH)(I)	115.0840	0.000	1	115.0840	0.000	1	115.0840	0.000	1	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:I-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(I)	C(CCI)(H)3	C(CCI)(COO)(H)	C(CH3)(CCH)(I)	C(CCI)(H)3	C(CCI)(COO)(H)	123.0970	0.000	1	123.0970	0.000	1	123.0970	0.000	1	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:C-3:H-1:	C(CCl3)(CCH)(O)	C(CCO)(Cl)3	C(CCN)(CCO)(H)	C(CCl3)(CCH)(O)	C(CCO)(Cl)3	C(CCN)(CCO)(H)	118.7860	0.000	1	118.7860	0.000	1	119.2445	0.420	2	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:C-3:H-1:	C(CCl3)(CCH)(O)	C(CCO)(Cl)3	C(CCO)(CHN)(H)	C(CCl3)(CCH)(O)	C(CCO)(Cl)3	C(CCO)(CHN)(H)	119.7030	0.000	1	119.7030	0.000	1	119.2445	0.420	2	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:C-3:H-1:	C(CCl2H)(CCH)(O)	C(CCO)(Cl)2(H)	C(CC[6a]N)(CCO)(H)	C(CCl2H)(CCH)(O)	C(CCO)(Cl)2(H)	C(CC[6a]N)(CCO)(H)	112.4600	0.000	1	112.4600	0.000	1	112.4600	0.000	1	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:Cl-1:H-1:H-1:	C-3:C-3:H-1:	C(CClHH)(CCH)(O)	C(CCO)(Cl)(H)2	C(CC[6a]Cl)(CCO)(H)	C(CClHH)(CCH)(O)	C(CCO)(Cl)(H)2	C(CC[6a]Cl)(CCO)(H)	111.9040	0.000	1	111.9040	0.000	1	111.9040	0.000	1	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:F-1:	C(CF3)(CCF)(O)	C(CCO)(F)3	C(CCO)2(F)	C(CF3)(CCF)(O)	C(CCO)(F)3	C(CCO)2(F)	117.5020	0.045	2	117.5020	0.002	2	117.5020	0.002	2	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CCH)(CCO)(H)	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CCH)(CCO)(H)	117.3357	0.400	3	117.3357	0.160	3	116.8086	2.349	16	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CCN)(CCO)(H)	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CCN)(CCO)(H)	115.4695	1.870	2	115.4695	3.498	2	116.8086	2.349	16	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CCO)2(H)	116.9345	1.501	8	116.9345	2.252	8	116.8086	2.349	16	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CC[6a]N)(CCO)(H)	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CC[6a]N)(CCO)(H)	117.9040	0.000	1	117.9040	0.000	1	116.8086	2.349	16	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	118.4740	0.000	1	118.4740	0.000	1	116.8086	2.349	16	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CN[5]C)(CCO)(H)	C(CF3)(CCH)(O)	C(CCO)(F)3	C(CN[5]C)(CCO)(H)	114.1370	0.000	1	114.1370	0.000	1	116.8086	2.349	16	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCC)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCC)(CCO)(H)	115.9050	0.000	1	115.9050	0.000	1	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCH)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCH)(CCO)(H)	120.5127	2.725	4	120.5127	7.424	4	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCN)(CCO)(H)	118.0727	0.782	55	118.0727	0.612	55	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCO)(CHN)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCO)(CHN)(H)	118.2585	0.128	2	118.2585	0.016	2	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCO)(CHO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCO)(CHO)(H)	117.7897	2.328	4	117.7897	5.419	4	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCO)(CNN)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCO)(CNN)(H)	116.9590	0.000	1	116.9590	0.000	1	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CCO)2(H)	119.0512	1.842	21	119.0512	3.392	21	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[4]H)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[4]H)(CCO)(H)	119.5270	0.000	1	119.5270	0.000	1	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[5,6]H)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[5,6]H)(CCO)(H)	111.7600	0.000	1	111.7600	0.000	1	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[5]H)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[5]H)(CCO)(H)	120.0305	0.295	2	120.0305	0.087	2	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[5a]H)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[5a]H)(CCO)(H)	121.0940	1.117	2	121.0940	1.248	2	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6]H)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6]H)(CCO)(H)	119.8672	1.606	5	119.8672	2.579	5	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6a]C)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6a]C)(CCO)(H)	115.5900	0.308	2	115.5900	0.095	2	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6a]H)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6a]H)(CCO)(H)	119.7854	1.446	21	119.7854	2.092	21	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6a]N)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6a]N)(CCO)(H)	117.2490	0.000	1	117.2490	0.000	1	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	120.6230	1.302	6	120.6230	1.695	6	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6a]S)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CC[6a]S)(CCO)(H)	114.7595	0.477	2	114.7595	0.228	2	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CN[5a]H)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CN[5a]H)(CCO)(H)	120.9070	0.000	1	120.9070	0.000	1	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CP[5]Os)(CCO)(H)	C(CH3)(CCH)(O)	C(CCO)(H)3	C(CP[5]Os)(CCO)(H)	120.2070	0.000	1	120.2070	0.000	1	118.7055	3.264	133	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:O-1:	C(CH3)(CCO)(O)	C(CCO)(H)3	C(CCO)(CCP)(O)	C(CH3)(CCO)(O)	C(CCO)(H)3	C(CCO)(CCP)(O)	117.3030	0.000	1	117.3030	0.000	1	117.3030	0.000	1	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	N-3:C-3:H-1:	C(CH3)(CHN)(O)	C(CCO)(H)3	C(NPdN)(CCO)(H)	C(CH3)(CHN)(O)	C(CCO)(H)3	C(NPdN)(CCO)(H)	115.7760	0.000	1	115.7760	0.000	1	115.7760	0.000	1	120.3078	17.219	227	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:O-2:	C(CH3)(CCO)(H)	C(CCH)(H)3	C(CCH)(CCN)(ONi)	C(CH3)(CCO)(H)	C(CCH)(H)3	C(CCH)(CCN)(ONi)	122.5210	0.000	1	122.5210	0.000	1	122.5210	0.000	1	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:N-3:O-2:	C(CH3)(CNO)(H)	C(CCH)(H)3	C(CCH)(NCS)(OC)	C(CH3)(CNO)(H)	C(CCH)(H)3	C(CCH)(NCS)(OC)	125.4062	0.351	4	125.4062	0.123	4	125.4062	0.123	4	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	N-3:C-3:O-2:	C(CH3)(CNO)(H)	C(CCH)(H)3	C(NPtH)(CCH)(OC)	C(CH3)(CNO)(H)	C(CCH)(H)3	C(NPtH)(CCH)(OC)	112.8820	0.000	1	112.8820	0.000	1	112.8820	0.000	1	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:Cl-1:H-1:H-1:	C-3:C-3:N-2:	C(CClHH)(CCN)(O)	C(CCO)(Cl)(H)2	C(CCO)(COO)(NN)	C(CClHH)(CCN)(O)	C(CCO)(Cl)(H)2	C(CCO)(COO)(NN)	115.1775	1.286	13	115.1775	1.655	13	115.1775	1.655	13	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:N-2:	C(CF3)(CCN)(O)	C(CCO)(F)3	C(CCO)(CHO)(NN)	C(CF3)(CCN)(O)	C(CCO)(F)3	C(CCO)(CHO)(NN)	117.7175	0.054	2	117.7175	0.003	2	118.5264	3.189	5	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:N-2:	C(CF3)(CCN)(O)	C(CCO)(F)3	C(CCO)2(NN)	C(CF3)(CCN)(O)	C(CCO)(F)3	C(CCO)2(NN)	119.0657	2.299	3	119.0657	5.286	3	118.5264	3.189	5	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)(CHN)(CN)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)(CHN)(CN)	118.7930	0.000	1	118.7930	0.000	1	119.0665	0.150	2	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[5a]H)(CCO)(CN)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[5a]H)(CCO)(CN)	119.3400	0.000	1	119.3400	0.000	1	119.0665	0.150	2	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCN)(CCO)(NN)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCN)(CCO)(NN)	118.5345	0.674	2	118.5345	0.454	2	119.5996	2.319	52	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)(CNO)(NN)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)(CNO)(NN)	118.8606	0.373	12	118.8606	0.139	12	119.5996	2.319	52	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)(COO)(NN)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)(COO)(NN)	120.4193	1.533	15	120.4193	2.350	15	119.5996	2.319	52	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)(COO)(NO)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)(COO)(NO)	119.0390	1.293	2	119.0390	1.671	2	119.5996	2.319	52	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)2(NN)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)2(NN)	119.5912	1.763	21	119.5912	3.108	21	119.5996	2.319	52	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:O-2:	C(CH3)(CCO)(O)	C(CCO)(H)3	C(CCO)(CHN)(OC)	C(CH3)(CCO)(O)	C(CCO)(H)3	C(CCO)(CHN)(OC)	117.1730	0.000	1	117.1730	0.000	1	120.1313	6.581	3	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:O-2:	C(CH3)(CCO)(O)	C(CCO)(H)3	C(CC[6]H)(CCO)(OH)	C(CH3)(CCO)(O)	C(CCO)(H)3	C(CC[6]H)(CCO)(OH)	121.7410	0.000	1	121.7410	0.000	1	120.1313	6.581	3	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:O-2:	C(CH3)(CCO)(O)	C(CCO)(H)3	C(CC[6a]H)(CCO)(OH)	C(CH3)(CCO)(O)	C(CCO)(H)3	C(CC[6a]H)(CCO)(OH)	121.4800	0.000	1	121.4800	0.000	1	120.1313	6.581	3	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:S-2:	C(CH3)(CCS)(O)	C(CCO)(H)3	C(CCO)2(SC)	C(CH3)(CCS)(O)	C(CCO)(H)3	C(CCO)2(SC)	123.0810	0.000	2	123.0810	0.000	2	123.0810	0.000	2	119.1667	7.599	83	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	C-3:F-1:F-1:F-1:	C-3:C-3:C-3:	C(CF3)(CCC)(H)	C(CCH)(F)3	C(CC[6a]O)2(CCH)	C(CF3)(CCC)(H)	C(CCH)(F)3	C(CC[6a]O)2(CCH)	125.3540	0.000	1	125.3540	0.000	1	125.3540	0.000	1	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCH)2(COO)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCH)2(COO)	127.7780	0.000	1	127.7780	0.000	1	127.7780	0.000	1	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:N-3:	C(CH3)(CCN)(H)	C(CCH)(H)3	C(CCH)(CNO)(NCH)	C(CH3)(CCN)(H)	C(CCH)(H)3	C(CCH)(CNO)(NCH)	125.2850	0.000	1	125.2850	0.000	1	125.2850	0.000	1	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:Cl-1:H-1:H-1:	C-3:C-3:C-3:	C(CClHH)(CCC)(O)	C(CCO)(Cl)(H)2	C(CC[6a]H)(CCO)(COO)	C(CClHH)(CCC)(O)	C(CCO)(Cl)(H)2	C(CC[6a]H)(CCO)(COO)	114.0630	0.000	1	114.0630	0.000	1	114.0630	0.000	1	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:C-3:	C(CF3)(CCC)(O)	C(CCO)(F)3	C(CCN)(CCO)2	C(CF3)(CCC)(O)	C(CCO)(F)3	C(CCN)(CCO)2	118.6232	1.905	5	118.6232	3.628	5	118.9207	3.433	6	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:C-3:	C(CF3)(CCC)(O)	C(CCO)(F)3	C(CC[6a]N)(CC[6a]O)(CCO)	C(CF3)(CCC)(O)	C(CCO)(F)3	C(CC[6a]N)(CC[6a]O)(CCO)	120.4080	0.000	1	120.4080	0.000	1	118.9207	3.433	6	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	N-3:C-3:C-3:	C(CF3)(CCN)(O)	C(CCO)(F)3	C(NC[6a]C)(CCO)(COP)	C(CF3)(CCN)(O)	C(CCO)(F)3	C(NC[6a]C)(CCO)(COP)	120.7310	0.000	1	120.7310	0.000	1	120.7310	0.000	1	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCC)(CCO)2	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCC)(CCO)2	120.4680	0.000	1	120.4680	0.000	1	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCH)(CCO)2	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCH)(CCO)2	118.6961	1.813	8	118.6961	3.288	8	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCN)(CCO)(CHN)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCN)(CCO)(CHN)	121.3898	2.668	6	121.3898	7.117	6	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCN)(CCO)(COO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCN)(CCO)(COO)	121.8240	0.000	1	121.8240	0.000	1	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCN)(CCO)2	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCN)(CCO)2	117.5815	1.175	2	117.5815	1.379	2	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)(CHN)(CNO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)(CHN)(CNO)	121.0300	0.000	1	121.0300	0.000	1	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)(CHN)(COO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)(CHN)(COO)	121.9307	0.420	7	121.9307	0.176	7	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)2(CHN)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)2(CHN)	119.9930	1.243	38	119.9930	1.545	38	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)2(CNS)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)2(CNS)	122.4140	0.000	1	122.4140	0.000	1	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)2(COO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)2(COO)	123.7873	1.213	3	123.7873	1.470	3	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)2(CSS)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)2(CSS)	120.2830	2.585	12	120.2830	6.684	12	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)3	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCO)3	122.8180	0.000	1	122.8180	0.000	1	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[3,5]H)(CCO)(COO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[3,5]H)(CCO)(COO)	119.3350	0.000	1	119.3350	0.000	1	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[5a]H)(CCH)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[5a]H)(CCH)(CCO)	120.2670	0.639	2	120.2670	0.409	2	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[5a]H)(CCO)(COO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[5a]H)(CCO)(COO)	116.4320	0.000	1	116.4320	0.000	1	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6,6]O)(CCO)2	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6,6]O)(CCO)2	122.5490	0.000	1	122.5490	0.000	1	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6]O)(CCO)2	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6]O)(CCO)2	122.6790	0.000	1	122.6790	0.000	1	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]C)(CCO)(CHH)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]C)(CCO)(CHH)	119.9065	1.030	2	119.9065	1.061	2	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]C)(CCO)2	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]C)(CCO)2	119.8798	1.904	4	119.8798	3.626	4	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CCO)(COO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CCO)(COO)	119.8118	0.461	5	119.8118	0.212	5	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CCO)2	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CCO)2	119.1424	1.634	13	119.1424	2.669	13	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CC[6a]O)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CC[6a]O)(CCO)	120.6337	0.056	3	120.6337	0.003	3	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]N)(CCO)(COO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]N)(CCO)(COO)	120.9440	0.181	2	120.9440	0.033	2	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]N)(CCO)2	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]N)(CCO)2	119.6775	1.331	2	119.6775	1.773	2	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]O)(CCO)(CNS)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]O)(CCO)(CNS)	120.0960	0.000	1	120.0960	0.000	1	120.1819	3.416	119	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:N-3:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)(COO)(NNO)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CCO)(COO)(NNO)	121.0230	0.000	1	121.0230	0.000	1	121.0230	0.000	1	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	S-3:C-3:C-3:	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SCoC)(CCO)2	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SCoC)(CCO)2	119.7620	0.000	1	119.7620	0.000	1	119.6950	0.048	3	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	S-3:C-3:C-3:	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SNiC)(CCO)2	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SNiC)(CCO)2	119.8720	0.000	1	119.8720	0.000	1	119.6950	0.048	3	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	S-3:C-3:C-3:	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SRuC)(CCH)(CCO)	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SRuC)(CCH)(CCO)	119.4510	0.000	1	119.4510	0.000	1	119.6950	0.048	3	120.2126	4.357	134	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:4:3:	C-4:C-3:H-1:	C-3:F-1:F-1:F-1:	C-3:C-4:C-3:	C(CF3)(CCC)(H)	C(CCH)(F)3	C(CN[5]O)(CH3)(CCH)	C(CF3)(CCC)(H)	C(CCH)(F)3	C(CN[5]O)(CH3)(CCH)	126.1490	0.000	1	126.1490	0.000	1	126.1490	0.000	1	121.7269	6.277	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:4:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CC[6a]O)(CH3)(CCH)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CC[6a]O)(CH3)(CCH)	126.6300	0.000	1	126.6300	0.000	1	126.6300	0.000	1	121.7269	6.277	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:4:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CCHH)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CCHH)(CCO)	120.5860	0.041	2	120.5860	0.002	2	120.5613	0.289	8	121.7269	6.277	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:4:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CH3)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CH3)(CCO)	121.0815	0.462	2	121.0815	0.213	2	120.5613	0.289	8	121.7269	6.277	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	3:4:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CHHO)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]H)(CHHO)(CCO)	120.2887	0.569	4	120.2887	0.323	4	120.5613	0.289	8	121.7269	6.277	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:2:3:	C-4:C-3:I-1:	C-3:H-1:H-1:H-1:	C-4:O-2:C-3:	C(CH3)(CCO)(I)	C(CCI)(H)3	C(CC[6a]CC)(OC[6a])(CCI)	C(CH3)(CCO)(I)	C(CCI)(H)3	C(CC[6a]CC)(OC[6a])(CCI)	127.1800	0.000	1	127.1800	0.000	1	127.1800	0.000	1	127.1800	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:F-1:	C-3:F-1:F-1:F-1:	C-4:C-3:F-1:	C(CF3)(CCF)(F)	C(CCF)(F)3	C(CCFF)(CCF)(F)	C(CF3)(CCF)(F)	C(CCF)(F)3	C(CCFF)(CCF)(F)	120.5540	0.000	1	120.5540	0.000	1	124.3340	28.577	2	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:F-1:	C-3:F-1:F-1:F-1:	C-4:C-3:F-1:	C(CF3)(CCF)(F)	C(CCF)(F)3	C(CCoFF)(CCF)(F)	C(CF3)(CCF)(F)	C(CCF)(F)3	C(CCoFF)(CCF)(F)	128.1140	0.000	1	128.1140	0.000	1	124.3340	28.577	2	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:F-1:	C-3:F-1:F-1:F-1:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PC[6a]2Pd)(CCF)(F)	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PC[6a]2Pd)(CCF)(F)	129.5907	0.780	3	129.5907	0.609	3	130.5045	2.360	11	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:F-1:	C-3:F-1:F-1:F-1:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PC[6a]2Pt)(CCF)(F)	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PC[6a]2Pt)(CCF)(F)	129.7495	0.223	2	129.7495	0.050	2	130.5045	2.360	11	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:F-1:	C-3:F-1:F-1:F-1:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PC[6a]PtC)(CCF)(F)	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PC[6a]PtC)(CCF)(F)	132.7530	1.693	2	132.7530	2.866	2	130.5045	2.360	11	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:F-1:	C-3:F-1:F-1:F-1:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PMoCC)(CCF)(F)	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PMoCC)(CCF)(F)	129.7060	1.182	2	129.7060	1.398	2	130.5045	2.360	11	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:F-1:	C-3:F-1:F-1:F-1:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PPdCC)(CCF)(F)	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PPdCC)(CCF)(F)	132.2100	0.000	1	132.2100	0.000	1	130.5045	2.360	11	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:F-1:	C-3:F-1:F-1:F-1:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PSeCC)(CCF)(F)	C(CF3)(CFP)(F)	C(CCF)(F)3	C(PSeCC)(CCF)(F)	130.1510	0.000	1	130.1510	0.000	1	130.5045	2.360	11	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:F-1:	C-3:F-1:F-1:I-1:	C-4:C-3:F-1:	C(CFFI)(CCF)(F)	C(CCF)(F)2(I)	C(CFFI)(CCF)(F)	C(CFFI)(CCF)(F)	C(CCF)(F)2(I)	C(CFFI)(CCF)(F)	127.3890	0.000	1	127.3890	0.000	1	127.3890	0.000	1	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:Br-1:H-1:H-1:	C-4:C-3:Br-1:	C(CBrHH)(CBrC)(H)	C(CCH)(Br)(H)2	C(CC[6a]HO)(CCH)(Br)	C(CBrHH)(CBrC)(H)	C(CCH)(Br)(H)2	C(CC[6a]HO)(CCH)(Br)	125.6210	0.000	1	125.6210	0.000	1	125.6210	0.000	1	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:Br-1:H-1:H-1:	C-4:C-3:H-1:	C(CBrHH)(CCH)(H)	C(CCH)(Br)(H)2	C(CHHN)(CCH)(H)	C(CBrHH)(CCH)(H)	C(CCH)(Br)(H)2	C(CHHN)(CCH)(H)	122.7800	0.000	1	122.7800	0.000	1	122.3600	0.353	2	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:Br-1:H-1:H-1:	C-4:C-3:H-1:	C(CBrHH)(CCH)(H)	C(CCH)(Br)(H)2	C(CN[5]HH)(CCH)(H)	C(CBrHH)(CCH)(H)	C(CCH)(Br)(H)2	C(CN[5]HH)(CCH)(H)	121.9400	0.000	1	121.9400	0.000	1	122.3600	0.353	2	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:Cl-1:H-1:H-1:	C-4:C-3:H-1:	C(CClHH)(CCH)(H)	C(CCH)(Cl)(H)2	C(CClHH)(CCH)(H)	C(CClHH)(CCH)(H)	C(CCH)(Cl)(H)2	C(CClHH)(CCH)(H)	146.4020	0.857	3	146.4020	0.735	3	141.4452	98.767	4	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:Cl-1:H-1:H-1:	C-4:C-3:H-1:	C(CClHH)(CCH)(H)	C(CCH)(Cl)(H)2	C(CHHN)(CCH)(H)	C(CClHH)(CCH)(H)	C(CCH)(Cl)(H)2	C(CHHN)(CCH)(H)	126.5750	0.000	1	126.5750	0.000	1	141.4452	98.767	4	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:F-1:F-1:F-1:	C-4:C-3:H-1:	C(CF3)(CCH)(H)	C(CCH)(F)3	C(CC[6a]CH)(CCH)(H)	C(CF3)(CCH)(H)	C(CCH)(F)3	C(CC[6a]CH)(CCH)(H)	124.3230	0.000	1	124.3230	0.000	1	124.3230	0.000	1	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:F-1:	C(CH3)(CCF)(H)	C(CCH)(H)3	C(CCCH)(CCH)(F)	C(CH3)(CCF)(H)	C(CCH)(H)3	C(CCCH)(CCH)(F)	126.0670	0.000	1	126.0670	0.000	1	126.0670	0.000	1	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CAuCH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CAuCH)(CCH)(H)	125.8360	0.000	1	125.8360	0.000	1	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC3)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC3)(CCH)(H)	124.5455	0.013	2	124.5455	0.000	2	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCCH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCCH)(CCH)(H)	126.0860	0.975	3	126.0860	0.952	3	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCHH)(CCH)(H)	124.4674	5.088	12	124.4674	25.888	12	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCHN)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCHN)(CCH)(H)	125.0000	0.737	5	125.0000	0.544	5	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCHO)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCHO)(CCH)(H)	125.2580	0.648	4	125.2580	0.419	4	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[3]CH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[3]CH)(CCH)(H)	127.0870	0.000	1	127.0870	0.000	1	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[5,6]HH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[5,6]HH)(CCH)(H)	125.2275	1.930	2	125.2275	3.724	2	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[5]HH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[5]HH)(CCH)(H)	127.2043	0.783	3	127.2043	0.613	3	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[5]HO)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[5]HO)(CCH)(H)	125.3080	0.346	2	125.3080	0.120	2	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[5a]HH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[5a]HH)(CCH)(H)	117.6830	0.000	1	117.6830	0.000	1	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[6]CH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[6]CH)(CCH)(H)	126.7270	1.348	2	126.7270	1.816	2	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[6a]CC)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[6a]CC)(CCH)(H)	125.9095	0.811	2	125.9095	0.658	2	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[6a]CH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CC[6a]CH)(CCH)(H)	125.0260	0.000	1	125.0260	0.000	1	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCoCH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CCoCH)(CCH)(H)	124.8890	0.000	1	124.8890	0.000	1	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CHHN)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CHHN)(CCH)(H)	118.4236	5.626	5	118.4236	31.653	5	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CHHO)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CHHO)(CCH)(H)	125.5166	1.689	5	125.5166	2.852	5	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CHoOO)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CHoOO)(CCH)(H)	126.2610	0.367	6	126.2610	0.135	6	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CN[5]HH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CN[5]HH)(CCH)(H)	125.5595	1.567	4	125.5595	2.457	4	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CN[6]HH)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CN[6]HH)(CCH)(H)	126.1840	0.000	1	126.1840	0.000	1	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CSnHN)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CSnHN)(CCH)(H)	124.9830	0.000	1	124.9830	0.000	1	124.7834	12.051	64	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	P-4:C-3:H-1:	C(CH3)(CHP)(H)	C(CCH)(H)3	C(PC[6a]3)(CCH)(H)	C(CH3)(CHP)(H)	C(CCH)(H)3	C(PC[6a]3)(CCH)(H)	125.6345	0.145	2	125.6345	0.021	2	128.7506	4.801	8	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	P-4:C-3:H-1:	C(CH3)(CHP)(H)	C(CCH)(H)3	C(PC[6a]PdC)(CCH)(H)	C(CH3)(CHP)(H)	C(CCH)(H)3	C(PC[6a]PdC)(CCH)(H)	129.7893	1.241	6	129.7893	1.539	6	128.7506	4.801	8	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	S-4:C-3:H-1:	C(CH3)(CHS)(H)	C(CCH)(H)3	C(SC[6a]NO)(CCH)(H)	C(CH3)(CHS)(H)	C(CCH)(H)3	C(SC[6a]NO)(CCH)(H)	124.4540	0.000	1	124.4540	0.000	1	124.4540	0.000	1	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:I-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(I)	C(CCI)(H)3	C(CC[6]HN)(CCI)(H)	C(CH3)(CCH)(I)	C(CCI)(H)3	C(CC[6]HN)(CCI)(H)	127.9555	1.302	2	127.9555	1.695	2	127.9555	1.695	2	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:O-1:	C-3:Br-1:H-1:H-1:	C-4:C-3:O-1:	C(CBrHH)(CCO)(O)	C(CCO)(Br)(H)2	C(CBrHH)(CCO)(O)	C(CBrHH)(CCO)(O)	C(CCO)(Br)(H)2	C(CBrHH)(CCO)(O)	111.4530	0.000	1	111.4530	0.000	1	111.4530	0.000	1	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:1:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	P-4:C-3:H-1:	C(CF3)(CHP)(O)	C(CCO)(F)3	C(PC3)(CCO)(H)	C(CF3)(CHP)(O)	C(CCO)(F)3	C(PC3)(CCO)(H)	115.7550	0.000	1	115.7550	0.000	1	115.7550	0.000	1	126.2184	28.634	100	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCHH)(CCH)(CC)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCHH)(CCH)(CC)	116.5790	0.000	1	116.5790	0.000	1	121.7415	53.303	2	119.7331	6.962	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCHH)(CCH)(CN)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCHH)(CCH)(CN)	126.9040	0.000	1	126.9040	0.000	1	121.7415	53.303	2	119.7331	6.962	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]HO)(CCO)(CC)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]HO)(CCO)(CC)	118.9230	0.000	1	118.9230	0.000	1	119.8267	0.672	3	119.7331	6.962	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-2:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CH3)(CCO)(CC)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CH3)(CCO)(CC)	120.2785	0.346	2	120.2785	0.120	2	119.8267	0.672	3	119.7331	6.962	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CFe2S)(CCO)(NN)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CFe2S)(CCO)(NN)	118.4770	0.000	1	118.4770	0.000	1	119.0274	0.950	5	119.7331	6.962	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CH3)(CCO)(NN)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CH3)(CCO)(NN)	119.2175	1.126	2	119.2175	1.269	2	119.0274	0.950	5	119.7331	6.962	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CH3)(CCO)(NO)	C(CH3)(CCN)(O)	C(CCO)(H)3	C(CH3)(CCO)(NO)	119.1125	1.463	2	119.1125	2.140	2	119.0274	0.950	5	119.7331	6.962	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:2:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	P-4:C-3:C-2:	C(CH3)(CCP)(O)	C(CCO)(H)3	C(PC[6a]3)(CCO)(CN)	C(CH3)(CCP)(O)	C(CCO)(H)3	C(PC[6a]3)(CCO)(CN)	118.9640	0.000	1	118.9640	0.000	1	118.9640	0.000	1	119.7331	6.962	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCHH)(CCH)(CCO)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCHH)(CCH)(CCO)	126.7180	0.000	2	126.7180	0.000	2	127.9967	6.212	46	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CH3)(CCH)(CNO)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CH3)(CCH)(CNO)	126.2338	0.898	5	126.2338	0.806	5	127.9967	6.212	46	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CH3)(CCH)(COO)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CH3)(CCH)(COO)	128.2283	2.631	36	128.2283	6.921	36	127.9967	6.212	46	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CH3)(CCH)2	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CH3)(CCH)2	126.3960	0.000	1	126.3960	0.000	1	127.9967	6.212	46	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CHHO)(CCH)(COO)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CHHO)(CCH)(COO)	130.3145	0.125	2	130.3145	0.016	2	127.9967	6.212	46	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:O-3:C-3:	C(CH3)(CCO)(H)	C(CCH)(H)3	C(CCHH)(OCa2)(CCH)	C(CH3)(CCO)(H)	C(CCH)(H)3	C(CCHH)(OCa2)(CCH)	123.3920	0.000	1	123.3920	0.000	1	123.3920	0.000	1	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:F-1:F-1:F-1:	C-4:C-3:C-3:	C(CF3)(CCC)(O)	C(CCO)(F)3	C(CC[6a]HH)(CC[6a]H)(CCO)	C(CF3)(CCC)(O)	C(CCO)(F)3	C(CC[6a]HH)(CC[6a]H)(CCO)	120.6470	0.000	1	120.6470	0.000	1	120.6470	0.000	1	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC3)(CCC)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC3)(CCC)(CCO)	118.7060	0.000	1	118.7060	0.000	1	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCHH)(CCN)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CCHH)(CCN)(CCO)	119.5020	0.000	1	119.5020	0.000	1	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[5a]HH)(CC[6a]H)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[5a]HH)(CC[6a]H)(CCO)	120.5540	0.413	4	120.5540	0.171	4	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6]HN)(CCO)2	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6]HN)(CCO)2	119.2555	0.622	4	119.2555	0.386	4	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]CH)(CCN)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]CH)(CCN)(CCO)	123.2850	0.000	1	123.2850	0.000	1	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]CH)(CCO)(CSS)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]CH)(CCO)(CSS)	117.2600	0.000	1	117.2600	0.000	1	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]C[5]H)(CCO)(CHH)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]C[5]H)(CCO)(CHH)	118.7350	0.938	2	118.7350	0.879	2	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]HH)(CC[6a]H)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]HH)(CC[6a]H)(CCO)	121.4862	0.222	4	121.4862	0.049	4	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]HN)(CCH)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]HN)(CCH)(CCO)	121.0120	0.000	1	121.0120	0.000	1	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]HN)(CCO)(CHH)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]HN)(CCO)(CHH)	119.4097	0.126	3	119.4097	0.016	3	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]HN)(CC[6a]H)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]HN)(CC[6a]H)(CCO)	117.8360	0.000	1	117.8360	0.000	1	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]N[5a]H)(CCO)(CHH)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CC[6a]N[5a]H)(CCO)(CHH)	120.5810	0.000	1	120.5810	0.000	1	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CH3)(CCN)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CH3)(CCN)(CCO)	119.4425	0.336	2	119.4425	0.113	2	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CN[5]HH)(CC[6a]H)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CN[5]HH)(CC[6a]H)(CCO)	120.6690	0.112	2	120.6690	0.012	2	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CN[5a]CH)(CCH)(CCO)	C(CH3)(CCC)(O)	C(CCO)(H)3	C(CN[5a]CH)(CCH)(CCO)	119.7825	0.047	2	119.7825	0.002	2	119.9617	1.628	30	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	P-4:C-3:C-3:	C(CH3)(CCP)(O)	C(CCO)(H)3	C(PC[6a]3)(CCO)(COO)	C(CH3)(CCP)(O)	C(CCO)(H)3	C(PC[6a]3)(CCO)(COO)	122.0043	0.872	3	122.0043	0.760	3	121.7260	0.572	6	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	P-4:C-3:C-3:	C(CH3)(CCP)(O)	C(CCO)(H)3	C(PC[6a]3)(CCO)2	C(CH3)(CCP)(O)	C(CCO)(H)3	C(PC[6a]3)(CCO)2	121.1115	0.443	2	121.1115	0.197	2	121.7260	0.572	6	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	P-4:C-3:C-3:	C(CH3)(CCP)(O)	C(CCO)(H)3	C(PC[6a]3)(CC[6a]O)(CCO)	C(CH3)(CCP)(O)	C(CCO)(H)3	C(PC[6a]3)(CC[6a]O)(CCO)	122.1200	0.000	1	122.1200	0.000	1	121.7260	0.572	6	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:H-1:H-1:H-1:	S-4:C-3:C-3:	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SC[6a]OO)(CC[6a]H)(CCO)	C(CH3)(CCS)(O)	C(CCO)(H)3	C(SC[6a]OO)(CC[6a]H)(CCO)	117.7890	0.000	1	117.7890	0.000	1	117.7890	0.000	1	124.4575	19.251	85	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCCH)(CH3)(CCH)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCCH)(CH3)(CCH)	127.3580	0.000	1	127.3580	0.000	1	126.5296	1.219	7	126.5296	1.219	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCCO)(CH3)(CCH)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCCO)(CH3)(CCH)	126.3080	0.000	2	126.3080	0.000	2	126.5296	1.219	7	126.5296	1.219	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCHH)(CH3)(CCH)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCHH)(CH3)(CCH)	127.2860	0.000	1	127.2860	0.000	1	126.5296	1.219	7	126.5296	1.219	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCHO)(CH3)(CCH)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CCHO)(CH3)(CCH)	127.0240	0.000	1	127.0240	0.000	1	126.5296	1.219	7	126.5296	1.219	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CC[6a]HN)(CH3)(CCH)	C(CH3)(CCC)(H)	C(CCH)(H)3	C(CC[6a]HN)(CH3)(CCH)	125.7115	2.091	2	125.7115	4.372	2	126.5296	1.219	7	126.5296	1.219	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:1:1:1:	5:3:1:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-5:C-3:H-1:	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CHo2OO)(CCH)(H)	C(CH3)(CCH)(H)	C(CCH)(H)3	C(CHo2OO)(CCH)(H)	124.4405	0.810	2	124.4405	0.656	2	124.4405	0.656	2	124.4405	0.656	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-2:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCH)(CN)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCH)(CN)(H)2	C(CCH)(H)2	122.7770	7.819	2	122.7770	61.140	2	122.7770	61.140	2	126.3536	28.836	61	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:N-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(CCH)(NC)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(CCH)(NC)(H)2	C(CCH)(H)2	126.7030	0.000	1	126.7030	0.000	1	126.7030	0.000	1	126.3536	28.836	61	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CHH)(H)	C(CCH)(OC)(H)2	C(CCH)(H)2	C(CHHO)(CHH)(H)	C(CCH)(OC)(H)2	C(CCH)(H)2	126.7908	5.821	46	126.7908	33.884	46	126.5460	31.112	51	126.3536	28.836	61	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CHH)(H)	C(CCH)(OFe)(H)2	C(CCH)(H)2	C(CHHO)(CHH)(H)	C(CCH)(OFe)(H)2	C(CCH)(H)2	123.4450	0.000	1	123.4450	0.000	1	126.5460	31.112	51	126.3536	28.836	61	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CHH)(H)	C(CCH)(OP)(H)2	C(CCH)(H)2	C(CHHO)(CHH)(H)	C(CCH)(OP)(H)2	C(CCH)(H)2	124.5062	0.773	4	124.5062	0.598	4	126.5460	31.112	51	126.3536	28.836	61	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:S-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(CCH)(SC)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(CCH)(SC)(H)2	C(CCH)(H)2	126.7152	4.978	4	126.7152	24.777	4	125.9234	14.093	7	126.3536	28.836	61	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:S-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(CCH)(SS)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(CCH)(SS)(H)2	C(CCH)(H)2	124.0200	0.256	2	124.0200	0.066	2	125.9234	14.093	7	126.3536	28.836	61	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:S-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(CCH)(SW)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(CCH)(SW)(H)2	C(CCH)(H)2	126.5630	0.000	1	126.5630	0.000	1	125.9234	14.093	7	126.3536	28.836	61	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:2:2:	C-4:C-3:O-1:	C-3:C-2:H-1:H-1:	C-3:C-2:C-2:	C(CCHH)(CCC)(O)	C(CCO)(CN)(H)2	C(CCO)(CN)2	C(CCHH)(CCC)(O)	C(CCO)(CN)(H)2	C(CCO)(CN)2	117.6270	0.000	1	117.6270	0.000	1	117.6270	0.000	1	117.6270	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-2:H-1:H-1:	N-3:C-3:H-1:	C(CHHN)(CHN)(H)	C(CCH)(NN)(H)2	C(NC[6a]Cl)(CCH)(H)	C(CHHN)(CHN)(H)	C(CCH)(NN)(H)2	C(NC[6a]Cl)(CCH)(H)	121.7020	0.000	1	121.7020	0.000	1	121.7020	0.000	1	124.6058	10.452	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CCC)(CCH)(H)	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CCC)(CCH)(H)	122.2580	0.540	2	122.2580	0.292	2	124.0027	6.152	7	124.6058	10.452	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CCH)(COO)(H)	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CCH)(COO)(H)	122.9330	0.000	1	122.9330	0.000	1	124.0027	6.152	7	124.6058	10.452	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CCH)2(H)	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CCH)2(H)	126.7390	3.653	2	126.7390	13.344	2	124.0027	6.152	7	124.6058	10.452	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCH)(H)	C(CCH)(OH)(H)2	C(CCC)(CCH)(H)	C(CHHO)(CCH)(H)	C(CCH)(OH)(H)2	C(CCC)(CCH)(H)	123.5460	0.808	2	123.5460	0.652	2	124.0027	6.152	7	124.6058	10.452	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:3:1:	C-4:C-3:I-1:	C-3:O-2:H-1:H-1:	S-3:C-3:H-1:	C(CHHO)(CHS)(I)	C(CCI)(OH)(H)2	C(SC[6a]O)(CCI)(H)	C(CHHO)(CHS)(I)	C(CCI)(OH)(H)2	C(SC[6a]O)(CCI)(H)	130.0570	0.185	2	130.0570	0.034	2	130.0570	0.034	2	124.6058	10.452	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCH)(O)	C(CCO)(OC)(H)2	C(CCH)(CCO)(H)	C(CHHO)(CCH)(O)	C(CCO)(OC)(H)2	C(CCH)(CCO)(H)	122.2250	0.000	1	122.2250	0.000	1	122.7170	0.484	2	124.6058	10.452	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCH)(O)	C(CCO)(OC)(H)2	C(CCO)2(H)	C(CHHO)(CCH)(O)	C(CCO)(OC)(H)2	C(CCO)2(H)	123.2090	0.000	1	123.2090	0.000	1	122.7170	0.484	2	124.6058	10.452	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	3:4:3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:C-4:C-3:	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	C(CC[5]C)(CH3)(CCH)	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	C(CC[5]C)(CH3)(CCH)	126.4750	0.000	1	126.4750	0.000	1	126.4750	0.000	1	126.4750	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-2:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(CH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)(CH)(H)2	C(CCHH)(CCH)(H)	98.4296	0.000	1	98.4296	0.000	1	98.4296	0.000	1	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NC)(H)2	C(CC[5x3,5x5,20x6]HH)(CCH)(H)	C(CHHN)(CCH)(H)	C(CCH)(NC)(H)2	C(CC[5x3,5x5,20x6]HH)(CCH)(H)	126.1360	0.000	1	126.1360	0.000	1	126.1360	0.000	1	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CCHH)(CCH)(H)	124.1734	0.672	5	124.1734	0.451	5	123.9549	8.593	40	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CCHO)(CCH)(H)	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CCHO)(CCH)(H)	127.1920	0.000	1	127.1920	0.000	1	123.9549	8.593	40	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CH3)(CCH)(H)	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CH3)(CCH)(H)	123.3345	0.443	2	123.3345	0.197	2	123.9549	8.593	40	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CHHN)(CCH)(H)	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CHHN)(CCH)(H)	126.4090	0.000	1	126.4090	0.000	1	123.9549	8.593	40	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CHHO)(CCH)(H)	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	C(CHHO)(CCH)(H)	123.7578	3.292	30	123.7578	10.839	30	123.9549	8.593	40	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(H)	C(CCH)(OH)(H)2	C(CC[6a]HH)(CCH)(H)	C(CHHO)(CCH)(H)	C(CCH)(OH)(H)2	C(CC[6a]HH)(CCH)(H)	124.3260	0.000	1	124.3260	0.000	1	123.9549	8.593	40	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-3:I-1:	C(CHHO)(CCI)(H)	C(CCH)(OH)(H)2	C(CN[5]HH)(CCH)(I)	C(CHHO)(CCI)(H)	C(CCH)(OH)(H)2	C(CN[5]HH)(CCH)(I)	127.4570	0.000	1	127.4570	0.000	1	127.4570	0.000	1	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:S-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHS)(CCH)(H)	C(CCH)(SC)(H)2	C(CHHS)(CCH)(H)	C(CHHS)(CCH)(H)	C(CCH)(SC)(H)2	C(CHHS)(CCH)(H)	125.4283	1.829	3	125.4283	3.347	3	125.4283	3.347	3	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:1:	C-4:C-3:I-1:	C-3:O-2:H-1:H-1:	C-4:C-3:I-1:	C(CHHO)(CCI)(I)	C(CCI)(OH)(H)2	C(CHHO)(CCI)(I)	C(CHHO)(CCI)(I)	C(CCI)(OH)(H)2	C(CHHO)(CCI)(I)	127.7980	0.000	1	127.7980	0.000	1	127.7980	0.000	1	123.7085	22.366	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CCC)(H)	C(CCH)(OC)(H)2	C(CH3)(CCH)(COO)	C(CHHO)(CCC)(H)	C(CCH)(OC)(H)2	C(CH3)(CCH)(COO)	127.3580	0.000	1	127.3580	0.000	1	126.5017	0.655	3	126.5017	0.655	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:3:3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	C(CH3)(CCH)(COO)	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	C(CH3)(CCH)(COO)	126.0735	0.459	2	126.0735	0.211	2	126.5017	0.655	3	126.5017	0.655	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	C(CCHO)(CH3)(CCH)	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	C(CCHO)(CH3)(CCH)	127.1150	0.000	1	127.1150	0.000	1	126.5710	0.236	3	126.8023	0.371	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	C(CC[6]HO)(CH3)(CCH)	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	C(CC[6]HO)(CH3)(CCH)	126.4170	0.000	1	126.4170	0.000	1	126.5710	0.236	3	126.8023	0.371	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-4:C-4:C-3:	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	C(CC[6a]HH)(CHHO)(CCH)	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	C(CC[6a]HH)(CHHO)(CCH)	126.1810	0.000	1	126.1810	0.000	1	126.5710	0.236	3	126.8023	0.371	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:1:1:	4:4:3:	C-4:C-3:I-1:	C-3:O-2:H-1:H-1:	P-4:C-4:C-3:	C(CHHO)(CCP)(I)	C(CCI)(OH)(H)2	C(PC[6a]2O)(CCHH)(CCI)	C(CHHO)(CCP)(I)	C(CCI)(OH)(H)2	C(PC[6a]2O)(CCHH)(CCI)	127.4960	0.000	1	127.4960	0.000	1	127.4960	0.000	1	126.8023	0.371	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:2:1:	3:3:1:	C-4:C-3:O-1:	C-3:S-2:S-2:H-1:	N-3:C-3:O-1:	C(CHSS)(CNO)(O)	C(CCO)(SC)2(H)	C(NC[6a]H)(CCO)(O)	C(CHSS)(CNO)(O)	C(CCO)(SC)2(H)	C(NC[6a]H)(CCO)(O)	114.6850	0.000	1	114.6850	0.000	1	114.6850	0.000	1	114.6850	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:N-2:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NN[6])(CCH)(H)	C(CCH)(H)2	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NN[6])(CCH)(H)	C(CCH)(H)2	124.3660	0.000	1	124.3660	0.000	1	124.3660	0.000	1	126.5615	9.640	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:O-2:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(OC[5])(CCH)(H)	C(CCH)(H)2	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(OC[5])(CCH)(H)	C(CCH)(H)2	128.7570	0.000	1	128.7570	0.000	1	128.7570	0.000	1	126.5615	9.640	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:2:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:O-2:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(OC[6a])(CCH)(H)	C(CCH)(COO)(H)	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(OC[6a])(CCH)(H)	C(CCH)(COO)(H)	125.5910	0.000	1	125.5910	0.000	1	125.5910	0.000	1	125.5910	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	2:3:1:	C-4:C-3:I-1:	C-3:N-3:H-1:H-1:	Se-2:C-3:H-1:	C(CHHN)(CSeH)(I)	C(CCI)(NCH)(H)2	C(SeC[6a])(CCI)(H)	C(CHHN)(CSeH)(I)	C(CCI)(NCH)(H)2	C(SeC[6a])(CCI)(H)	121.9150	0.000	2	121.9150	0.000	2	121.9150	0.000	2	121.9150	0.000	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	2:3:3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	S-2:C-3:C-3:	C(CHHN)(CCS)(H)	C(CCH)(NCS)(H)2	C(SC[6a])(CCC)(CCH)	C(CHHN)(CCS)(H)	C(CCH)(NCS)(H)2	C(SC[6a])(CCC)(CCH)	120.7600	0.000	1	120.7600	0.000	1	120.7600	0.000	1	120.7600	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:Br-1:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]HH)(CHH)(Br)	C(C[6a]C[6a,6a]C[6a])(CBrC)(H)2	C(CBrC)(H)2	C(CC[6a]HH)(CHH)(Br)	C(C[6a]C[6a,6a]C[6a])(CBrC)(H)2	C(CBrC)(H)2	128.5560	0.000	1	128.5560	0.000	1	128.5560	0.000	1	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:Br-1:	N[5]-3:C-3:H-1:H-1:	C-3:Br-1:H-1:	C(CN[5]HH)(CBrH)(Br)	C(N[5]C[5]2)(CBrC)(H)2	C(CBrC)(Br)(H)	C(CN[5]HH)(CBrH)(Br)	C(N[5]C[5]2)(CBrC)(H)2	C(CBrC)(Br)(H)	125.7605	0.193	2	125.7605	0.037	2	125.7605	0.037	2	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:Br-1:	N[5a]-3:C-3:H-1:H-1:	C-3:Br-1:H-1:	C(CN[5a]HH)(CBrH)(Br)	C(N[5a]C[5a]2)(CBrC)(H)2	C(CBrC)(Br)(H)	C(CN[5a]HH)(CBrH)(Br)	C(N[5a]C[5a]2)(CBrC)(H)2	C(CBrC)(Br)(H)	125.1590	0.000	1	125.1590	0.000	1	125.1590	0.000	1	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCC)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCC)(CCH)(H)2	C(CCH)(H)2	127.8180	1.302	2	127.8180	1.696	2	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCH)(CCN)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCH)(CCN)(H)2	C(CCH)(H)2	127.2320	0.000	1	127.2320	0.000	1	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCH)(CHN)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCH)(CHN)(H)2	C(CCH)(H)2	113.8150	0.000	1	113.8150	0.000	1	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCH)(CNO)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCH)(CNO)(H)2	C(CCH)(H)2	125.3605	2.131	2	125.3605	4.539	2	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCH)(COO)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCH)(COO)(H)2	C(CCH)(H)2	129.7072	4.894	5	129.7072	23.948	5	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[5a]C[5])(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[5a]C[5])(CCH)(H)2	C(CCH)(H)2	126.4640	0.000	1	126.4640	0.000	1	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6]H)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6]H)(CCH)(H)2	C(CCH)(H)2	142.2440	0.000	1	142.2440	0.000	1	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]C)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]C)(CCH)(H)2	C(CCH)(H)2	128.7346	4.015	7	128.7346	16.120	7	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]C[5])(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]C[5])(CCH)(H)2	C(CCH)(H)2	127.0340	0.000	1	127.0340	0.000	1	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]N)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]N)(CCH)(H)2	C(CCH)(H)2	127.9470	1.194	2	127.9470	1.425	2	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CClC)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CClC)(CCH)(H)2	C(CCH)(H)2	126.1740	0.397	2	126.1740	0.158	2	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CPdN)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CPdN)(CCH)(H)2	C(CCH)(H)2	123.9510	0.000	1	123.9510	0.000	1	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CPdO)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CPdO)(CCH)(H)2	C(CCH)(H)2	125.2390	0.000	1	125.2390	0.000	1	127.7873	25.774	27	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:O-1:O-1:	C(CCHH)(COO)(H)	C(CCH)(COO)(H)2	C(CCH)(O)2	C(CCHH)(COO)(H)	C(CCH)(COO)(H)2	C(CCH)(O)2	120.4020	0.000	1	120.4020	0.000	1	120.4020	0.000	1	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(CCH)(NCC)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(CCH)(NCC)(H)2	C(CCH)(H)2	124.5679	1.726	42	124.5679	2.978	42	125.2077	11.182	83	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(CCH)(NCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(CCH)(NCH)(H)2	C(CCH)(H)2	126.4917	4.700	24	126.4917	22.091	24	125.2077	11.182	83	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(CCH)(NCS)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(CCH)(NCS)(H)2	C(CCH)(H)2	125.0726	5.006	9	125.0726	25.056	9	125.2077	11.182	83	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(CCH)(NHP)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(CCH)(NHP)(H)2	C(CCH)(H)2	126.7240	0.000	1	126.7240	0.000	1	125.2077	11.182	83	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(CCH)(NHS)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(CCH)(NHS)(H)2	C(CCH)(H)2	125.7580	0.000	1	125.7580	0.000	1	125.2077	11.182	83	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(CCH)(NNY)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(CCH)(NNY)(H)2	C(CCH)(H)2	128.7390	0.000	1	128.7390	0.000	1	125.2077	11.182	83	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(CCH)(NPP)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(CCH)(NPP)(H)2	C(CCH)(H)2	123.5424	0.316	5	123.5424	0.100	5	125.2077	11.182	83	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-3:S-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(CCH)(SCO)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(CCH)(SCO)(H)2	C(CCH)(H)2	124.4775	0.237	2	124.4775	0.056	2	124.4775	0.056	2	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5])(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5])(CCH)(H)2	C(CCH)(H)2	124.7620	0.000	1	124.7620	0.000	1	126.5192	2.061	4	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5])(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5])(CCH)(H)2	C(CCH)(H)2	127.6825	0.255	2	127.6825	0.065	2	126.5192	2.061	4	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2)(CCH)(H)2	C(CCH)(H)2	125.9500	0.000	1	125.9500	0.000	1	126.5192	2.061	4	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C(CCH)(H)2	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C(CCH)(H)2	125.2380	0.000	1	125.2380	0.000	1	126.6729	4.296	7	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]2)(CCH)(H)2	C(CCH)(H)2	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]2)(CCH)(H)2	C(CCH)(H)2	127.3190	0.136	2	127.3190	0.018	2	126.6729	4.296	7	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CCH)(H)2	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CCH)(H)2	126.7085	2.760	4	126.7085	7.620	4	126.6729	4.296	7	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6])(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6])(CCH)(H)2	C(CCH)(H)2	125.5530	0.000	1	125.5530	0.000	1	125.5295	1.635	12	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2)(CCH)(H)2	C(CCH)(H)2	125.5274	1.341	11	125.5274	1.799	11	125.5295	1.635	12	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CCH)(H)2	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CCH)(H)2	126.2660	0.000	1	126.2660	0.000	1	125.3702	20.286	70	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CCH)(H)2	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CCH)(H)2	125.3572	4.536	69	125.3572	20.573	69	125.3702	20.286	70	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	In-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CInHH)(CHH)(H)	C(InCC)(CCH)(H)2	C(CCH)(H)2	C(CInHH)(CHH)(H)	C(InCC)(CCH)(H)2	C(CCH)(H)2	126.5793	0.083	6	126.5793	0.007	6	126.5793	0.007	6	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:C-1:H-1:	C(CHHN)(CCH)(H)	C(NFeC)(CCH)(H)2	C(CCH)(C)(H)	C(CHHN)(CCH)(H)	C(NFeC)(CCH)(H)2	C(CCH)(C)(H)	108.9890	0.000	1	108.9890	0.000	1	108.9890	0.000	1	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NC[5]C)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NC[5]C)(CCH)(H)2	C(CCH)(H)2	126.4600	1.879	8	126.4600	3.529	8	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NC[5a]C)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NC[5a]C)(CCH)(H)2	C(CCH)(H)2	124.3840	0.000	1	124.3840	0.000	1	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NC[6]C)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NC[6]C)(CCH)(H)2	C(CCH)(H)2	123.1035	0.397	2	123.1035	0.157	2	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NC[6]S)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NC[6]S)(CCH)(H)2	C(CCH)(H)2	125.1850	2.346	3	125.1850	5.502	3	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NC[6a]2)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NC[6a]2)(CCH)(H)2	C(CCH)(H)2	126.4320	0.000	1	126.4320	0.000	1	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NC[6a]C)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NC[6a]C)(CCH)(H)2	C(CCH)(H)2	125.3920	0.995	9	125.3920	0.990	9	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NC[6a]H)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NC[6a]H)(CCH)(H)2	C(CCH)(H)2	126.8290	0.897	2	126.8290	0.804	2	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NC[6a]S)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NC[6a]S)(CCH)(H)2	C(CCH)(H)2	123.9975	0.732	4	123.9975	0.535	4	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NCoC)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NCoC)(CCH)(H)2	C(CCH)(H)2	127.1285	0.006	2	127.1285	0.000	2	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NCuC)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NCuC)(CCH)(H)2	C(CCH)(H)2	123.7310	0.068	2	123.7310	0.005	2	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NLaN)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NLaN)(CCH)(H)2	C(CCH)(H)2	127.2640	0.000	1	127.2640	0.000	1	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NZnC)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NZnC)(CCH)(H)2	C(CCH)(H)2	124.7980	1.878	2	124.7980	3.527	2	125.4328	2.754	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[4,6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[4,6]HH)(CHH)(H)	C(N[4,6]C[4,6,6]2)(CCH)(H)2	C(CCH)(H)2	C(CN[4,6]HH)(CHH)(H)	C(N[4,6]C[4,6,6]2)(CCH)(H)2	C(CCH)(H)2	125.4070	0.000	1	125.4070	0.000	1	125.4070	0.000	1	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[4]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[4]HH)(CHH)(H)	C(N[4]C[4,4]C[4])(CCH)(H)2	C(CCH)(H)2	C(CN[4]HH)(CHH)(H)	C(N[4]C[4,4]C[4])(CCH)(H)2	C(CCH)(H)2	123.9580	0.000	1	123.9580	0.000	1	124.2205	0.430	8	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[4]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[4]HH)(CHH)(H)	C(N[4]C[4,6]C[4])(CCH)(H)2	C(CCH)(H)2	C(CN[4]HH)(CHH)(H)	C(N[4]C[4,6]C[4])(CCH)(H)2	C(CCH)(H)2	124.4470	0.000	1	124.4470	0.000	1	124.2205	0.430	8	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[4]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[4]HH)(CHH)(H)	C(N[4]C[4]2)(CCH)(H)2	C(CCH)(H)2	C(CN[4]HH)(CHH)(H)	C(N[4]C[4]2)(CCH)(H)2	C(CCH)(H)2	124.2265	0.760	6	124.2265	0.577	6	124.2205	0.430	8	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5,6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5,6]HH)(CHH)(H)	C(N[5,6]C[5,6]2)(CCH)(H)2	C(CCH)(H)2	C(CN[5,6]HH)(CHH)(H)	C(N[5,6]C[5,6]2)(CCH)(H)2	C(CCH)(H)2	123.6223	3.802	3	123.6223	14.456	3	123.6223	14.456	3	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]B[5]C[5])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]B[5]C[5])(CCH)(H)2	C(CCH)(H)2	125.6960	0.000	1	125.6960	0.000	1	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,5]C[5])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,5]C[5])(CCH)(H)2	C(CCH)(H)2	125.6570	0.000	1	125.6570	0.000	1	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CCH)(H)2	124.8600	1.052	3	124.8600	1.107	3	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5,5])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5,5])(CCH)(H)2	C(CCH)(H)2	125.3560	1.196	3	125.3560	1.429	3	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5,6])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5,6])(CCH)(H)2	C(CCH)(H)2	123.6430	0.000	1	123.6430	0.000	1	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CCH)(H)2	126.3262	3.312	59	126.3262	10.972	59	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]N[5])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]N[5])(CCH)(H)2	C(CCH)(H)2	122.1240	0.000	1	122.1240	0.000	1	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CCH)(H)2	124.7046	3.636	66	124.7046	13.224	66	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]N[5])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]N[5])(CCH)(H)2	C(CCH)(H)2	124.3030	1.620	3	124.3030	2.625	3	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]S[5])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]S[5])(CCH)(H)2	C(CCH)(H)2	124.1617	2.100	3	124.1617	4.408	3	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]Se[5]C[5])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]Se[5]C[5])(CCH)(H)2	C(CCH)(H)2	124.1580	0.000	1	124.1580	0.000	1	125.3596	11.503	142	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:I-1:	C(CN[5]HH)(CHI)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CCH)(H)(I)	C(CN[5]HH)(CHI)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CCH)(H)(I)	128.9010	0.000	1	128.9010	0.000	1	128.9010	0.000	1	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,5a]C[5a,6a])(CCH)(H)2	C(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,5a]C[5a,6a])(CCH)(H)2	C(CCH)(H)2	125.1630	0.000	1	125.1630	0.000	1	125.5591	5.114	78	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]2)(CCH)(H)2	C(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]2)(CCH)(H)2	C(CCH)(H)2	126.1027	1.081	3	126.1027	1.168	3	125.5591	5.114	78	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]C[5,5a])(CCH)(H)2	C(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]C[5,5a])(CCH)(H)2	C(CCH)(H)2	124.6063	3.731	3	124.6063	13.920	3	125.5591	5.114	78	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CCH)(H)2	125.5347	2.018	31	125.5347	4.071	31	125.5591	5.114	78	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]N[5a])(CCH)(H)2	C(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]N[5a])(CCH)(H)2	C(CCH)(H)2	125.2329	1.847	10	125.2329	3.410	10	125.5591	5.114	78	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]2)(CCH)(H)2	C(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]2)(CCH)(H)2	C(CCH)(H)2	125.9019	1.825	18	125.9019	3.330	18	125.5591	5.114	78	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(CCH)(H)2	126.0340	4.138	9	126.0340	17.121	9	125.5591	5.114	78	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]O[5a])(CCH)(H)2	C(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]O[5a])(CCH)(H)2	C(CCH)(H)2	123.4480	0.000	1	123.4480	0.000	1	125.5591	5.114	78	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)(CHH)(H)	C(N[5a]N[5a]2)(CCH)(H)2	C(CCH)(H)2	C(CN[5a]HH)(CHH)(H)	C(N[5a]N[5a]2)(CCH)(H)2	C(CCH)(H)2	124.2130	0.386	2	124.2130	0.149	2	125.5591	5.114	78	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]B[6]C[6])(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]B[6]C[6])(CCH)(H)2	C(CCH)(H)2	124.2495	0.207	2	124.2495	0.043	2	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[3x6]C[6])(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[3x6]C[6])(CCH)(H)2	C(CCH)(H)2	126.7020	0.000	1	126.7020	0.000	1	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]2)(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]2)(CCH)(H)2	C(CCH)(H)2	126.9990	0.000	1	126.9990	0.000	1	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6])(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6])(CCH)(H)2	C(CCH)(H)2	126.5482	0.769	4	126.5482	0.591	4	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[5,6])(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[5,6])(CCH)(H)2	C(CCH)(H)2	123.3530	0.000	1	123.3530	0.000	1	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[6])(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[6])(CCH)(H)2	C(CCH)(H)2	124.4515	2.645	2	124.4515	6.998	2	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]S[6])(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]S[6])(CCH)(H)2	C(CCH)(H)2	125.6543	0.513	3	125.6543	0.263	3	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CCH)(H)2	125.0728	1.830	20	125.0728	3.348	20	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]S[6])(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]S[6])(CCH)(H)2	C(CCH)(H)2	133.0590	0.000	1	133.0590	0.000	1	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]N[5,6]C[6])(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]N[5,6]C[6])(CCH)(H)2	C(CCH)(H)2	124.6300	0.000	1	124.6300	0.000	1	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]N[5a,6]C[6])(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]N[5a,6]C[6])(CCH)(H)2	C(CCH)(H)2	124.1490	0.000	1	124.1490	0.000	1	125.4299	4.284	37	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[5a,6a]C[6a])(CCH)(H)2	C(CCH)(H)2	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[5a,6a]C[6a])(CCH)(H)2	C(CCH)(H)2	126.7850	0.000	1	126.7850	0.000	1	125.3747	3.334	8	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CCH)(H)2	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CCH)(H)2	125.5335	1.626	4	125.5335	2.642	4	125.3747	3.334	8	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[6a]2)(CCH)(H)2	C(CCH)(H)2	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[6a]2)(CCH)(H)2	C(CCH)(H)2	124.6930	2.442	3	124.6930	5.963	3	125.3747	3.334	8	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(SC[5a]O)(CCH)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(SC[5a]O)(CCH)(H)2	C(CCH)(H)2	123.5010	0.815	3	123.5010	0.664	3	127.9023	141.277	6	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(SC[6a]Ir)(CCH)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(SC[6a]Ir)(CCH)(H)2	C(CCH)(H)2	121.2330	0.000	1	121.2330	0.000	1	127.9023	141.277	6	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(SRh2)(CCH)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(SRh2)(CCH)(H)2	C(CCH)(H)2	152.0690	0.000	1	152.0690	0.000	1	127.9023	141.277	6	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(SRuC)(CCH)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(SRuC)(CCH)(H)2	C(CCH)(H)2	123.6090	0.000	1	123.6090	0.000	1	127.9023	141.277	6	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:H-1:	Se-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CSeHH)(CHH)(H)	C(SeMo2)(CCH)(H)2	C(CCH)(H)2	C(CSeHH)(CHH)(H)	C(SeMo2)(CCH)(H)2	C(CCH)(H)2	122.8680	0.000	1	122.8680	0.000	1	122.8680	0.000	1	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:1:1:	C-4:C-3:I-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:I-1:	C(CN[6]HH)(CHI)(I)	C(N[6]C[6,6a]C[6])(CCI)(H)2	C(CCI)(H)(I)	C(CN[6]HH)(CHI)(I)	C(N[6]C[6,6a]C[6])(CCI)(H)2	C(CCI)(H)(I)	126.3630	0.000	1	126.3630	0.000	1	126.3630	0.000	1	125.5107	12.299	540	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:N-2:H-1:	C(CCHH)(CHN)(H)	C(CCH)(CNN)(H)2	C(CCH)(NC)(H)	C(CCHH)(CHN)(H)	C(CCH)(CNN)(H)2	C(CCH)(NC)(H)	119.8820	0.000	1	119.8820	0.000	1	119.8820	0.000	1	123.3390	23.902	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:2:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:N-2:H-1:	C(CHHN)(CHN)(H)	C(NRhC)(CCH)(H)2	C(CCH)(NRh)(H)	C(CHHN)(CHN)(H)	C(NRhC)(CCH)(H)2	C(CCH)(NRh)(H)	126.7960	0.000	1	126.7960	0.000	1	126.7960	0.000	1	123.3390	23.902	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:Br-1:	N[5]-3:C-3:H-1:H-1:	C-3:C-3:Br-1:	C(CN[5]HH)(CBrC)(Br)	C(N[5]C[5]2)(CBrC)(H)2	C(CBrC)2(Br)	C(CN[5]HH)(CBrC)(Br)	C(N[5]C[5]2)(CBrC)(H)2	C(CBrC)2(Br)	128.6850	0.000	1	128.6850	0.000	1	128.6850	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:Cl-1:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(Cl)	C(CClC)(COO)(H)2	C(CClC)(COO)(H)	C(CCHH)(CCH)(Cl)	C(CClC)(COO)(H)2	C(CClC)(COO)(H)	127.4400	0.000	1	127.4400	0.000	1	127.4400	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:Cl-1:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(Cl)	C(C[6a]C[6a]2)(CClC)(H)2	C(CClC)(CCH)(H)	C(CC[6a]HH)(CCH)(Cl)	C(C[6a]C[6a]2)(CClC)(H)2	C(CClC)(CCH)(H)	124.8530	0.000	1	124.8530	0.000	1	124.8530	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:Cl-1:	N-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHN)(CCH)(Cl)	C(NC[6a]C)(CClC)(H)2	C(CC[6a]O)(CClC)(H)	C(CHHN)(CCH)(Cl)	C(NC[6a]C)(CClC)(H)2	C(CC[6a]O)(CClC)(H)	125.6150	0.000	2	125.6150	0.000	2	125.6150	0.000	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:Cl-1:	N[5]-3:C-3:H-1:H-1:	C-3:C-3:Cl-1:	C(CN[5]HH)(CClC)(Cl)	C(N[5]C[5]2)(CClC)(H)2	C(CClC)2(Cl)	C(CN[5]HH)(CClC)(Cl)	C(N[5]C[5]2)(CClC)(H)2	C(CClC)2(Cl)	127.0910	0.000	1	127.0910	0.000	1	127.0910	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCC)(CCH)(H)2	C(CCH)2(H)	C(CCHH)(CCH)(H)	C(CCC)(CCH)(H)2	C(CCH)2(H)	120.4670	0.000	1	120.4670	0.000	1	122.8652	7.033	5	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	C(CCH)2(H)	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	C(CCH)2(H)	120.8480	0.000	1	120.8480	0.000	1	122.8652	7.033	5	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(COO)(H)2	C(CCH)(COO)(H)	C(CCHH)(CCH)(H)	C(CCH)(COO)(H)2	C(CCH)(COO)(H)	124.3370	2.430	3	124.3370	5.906	3	122.8652	7.033	5	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:N-3:H-1:	C(CCHH)(CHN)(H)	C(CCH)(CCO)(H)2	C(CCH)(NCH)(H)	C(CCHH)(CHN)(H)	C(CCH)(CCO)(H)2	C(CCH)(NCH)(H)	125.1610	0.000	1	125.1610	0.000	1	122.7890	11.253	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:N-3:H-1:	C(CCHH)(CHN)(H)	C(CCH)(CNN)(H)2	C(CCH)(NCH)(H)	C(CCHH)(CHN)(H)	C(CCH)(CNN)(H)2	C(CCH)(NCH)(H)	120.4170	0.000	1	120.4170	0.000	1	122.7890	11.253	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NCC)(H)2	C(CCH)2(H)	C(CHHN)(CCH)(H)	C(CCH)(NCC)(H)2	C(CCH)2(H)	127.8930	0.859	4	127.8930	0.738	4	127.8930	0.738	4	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5,6]C[5])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5,6]C[5])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	125.2880	0.000	1	125.2880	0.000	1	125.2880	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CCC)(CCH)(H)	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(CCC)(CCH)(H)	128.6370	0.000	1	128.6370	0.000	1	128.6370	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	125.0270	0.000	1	125.0270	0.000	1	125.1540	0.584	3	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	125.2175	1.070	2	125.2175	1.145	2	125.1540	0.584	3	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	N[5]-3:C-3:H-1:	C(CC[5a]HH)(CN[5]H)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)2	C(N[5]C[5]2)(CCH)(H)	C(CC[5a]HH)(CN[5]H)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)2	C(N[5]C[5]2)(CCH)(H)	120.9420	0.000	1	120.9420	0.000	1	120.9420	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6])(CCH)(H)2	C(CCH)2(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6])(CCH)(H)2	C(CCH)2(H)	122.2390	0.000	1	122.2390	0.000	1	122.2390	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CCC)(CCH)(H)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CCC)(CCH)(H)	124.1240	0.929	2	124.1240	0.863	2	124.1820	0.442	3	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CCH)2(H)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CCH)2(H)	124.2980	0.000	1	124.2980	0.000	1	124.1820	0.442	3	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-3:I-1:	C(CC[6a]HH)(CC[5a]I)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[5a]C[5a]O[5a])(CCH)(I)	C(CC[6a]HH)(CC[5a]I)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[5a]C[5a]O[5a])(CCH)(I)	128.6900	0.000	1	128.6900	0.000	1	128.6900	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.8410	0.000	1	124.8410	0.000	1	126.5001	22.668	7	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	122.5730	0.000	1	122.5730	0.000	1	126.5001	22.668	7	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	127.6174	5.282	5	127.6174	27.898	5	126.5001	22.668	7	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[5,5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[5,5]HH)(CC[6a]H)(H)	C(N[5,5]C[5,5,6]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CN[5,5]HH)(CC[6a]H)(H)	C(N[5,5]C[5,5,6]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.7500	0.017	2	124.7500	0.000	2	124.7500	0.000	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CC[6]C)(CCH)(H)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	C(CC[6]C)(CCH)(H)	122.4420	0.000	1	122.4420	0.000	1	124.4515	8.076	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CCH)2(H)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CCH)2(H)	126.4610	0.000	1	126.4610	0.000	1	124.4515	8.076	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5,5]N[5])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5,5]N[5])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	122.2660	0.000	1	122.2660	0.000	1	124.4160	4.094	3	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	126.2830	0.000	1	126.2830	0.000	1	124.4160	4.094	3	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5]S[5])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5]S[5])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.6990	0.000	1	124.6990	0.000	1	124.4160	4.094	3	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:N-3:H-1:	C(CN[5a]HH)(CHN)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(CCH)(NCS)(H)	C(CN[5a]HH)(CHN)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(CCH)(NCS)(H)	121.0120	0.000	1	121.0120	0.000	1	121.0120	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[5a]HH)(CC[6a]H)(H)	C(N[5a]C[5a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CN[5a]HH)(CC[6a]H)(H)	C(N[5a]C[5a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	126.3400	0.000	1	126.3400	0.000	1	124.5909	0.926	9	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[5a]HH)(CC[6a]H)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CN[5a]HH)(CC[6a]H)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.3722	0.752	8	124.3722	0.566	8	124.5909	0.926	9	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	126.1520	2.271	2	126.1520	5.158	2	126.1520	5.158	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CN[6a]HH)(CC[5a]H)(H)	C(N[6a]C[6a]2)(CCH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C(CN[6a]HH)(CC[5a]H)(H)	C(N[6a]C[6a]2)(CCH)(H)2	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	120.3190	0.434	2	120.3190	0.188	2	120.3190	0.188	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[6a]HH)(CC[6a]H)(H)	C(N[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCH)(H)	C(CN[6a]HH)(CC[6a]H)(H)	C(N[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CCH)(H)	123.1860	0.000	1	123.1860	0.000	1	123.1860	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:I-1:	C[5a]-3:C-3:H-1:H-1:	N-3:C-3:H-1:	C(CC[5a]HH)(CHN)(I)	C(C[5a]C[5a,6a]C[5a])(CCI)(H)2	C(NC[6a]S)(CCI)(H)	C(CC[5a]HH)(CHN)(I)	C(C[5a]C[5a,6a]C[5a])(CCI)(H)2	C(NC[6a]S)(CCI)(H)	122.6640	0.000	1	122.6640	0.000	1	122.6640	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:I-1:	N[5]-3:C-3:H-1:H-1:	C-3:C-3:I-1:	C(CN[5]HH)(CCI)(I)	C(N[5]C[5]2)(CCI)(H)2	C(CCI)2(I)	C(CN[5]HH)(CCI)(I)	C(N[5]C[5]2)(CCI)(H)2	C(CCI)2(I)	127.2210	0.648	8	127.2210	0.420	8	127.2210	0.420	8	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCO)(COO)(H)2	C(CC[6]C)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCO)(COO)(H)2	C(CC[6]C)(CCO)(H)	116.3810	0.000	1	116.3810	0.000	1	116.8320	0.407	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCO)(COO)(H)2	C(CC[6a]O)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCO)(COO)(H)2	C(CC[6a]O)(CCO)(H)	117.2830	0.000	1	117.2830	0.000	1	116.8320	0.407	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-3:N-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHN)(CCH)(O)	C(CCO)(NCS)(H)2	C(CCH)(CCO)(H)	C(CHHN)(CCH)(O)	C(CCO)(NCS)(H)2	C(CCH)(CCO)(H)	117.3088	2.533	4	117.3088	6.416	4	117.3088	6.416	4	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[6a]-3:C-3:Br-1:H-1:	C-3:N-3:O-1:	C(CC[6a]BrH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Br)(H)	C(CCO)(NHH)(O)	C(CC[6a]BrH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Br)(H)	C(CCO)(NHH)(O)	116.5070	0.000	1	116.5070	0.000	1	116.5070	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[6a]-3:C-3:Cl-1:H-1:	N-3:C-3:O-1:	C(CC[6a]ClH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Cl)(H)	C(NC[6a]C)(CCO)(O)	C(CC[6a]ClH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Cl)(H)	C(NC[6a]C)(CCO)(O)	115.6072	0.950	4	115.6072	0.903	4	115.6072	0.903	4	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCO)2(H)	C(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCO)2(H)	122.5890	0.000	1	122.5890	0.000	1	119.3420	21.086	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[3]H)(CCO)(H)	C(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[3]H)(CCO)(H)	116.0950	0.000	1	116.0950	0.000	1	119.3420	21.086	2	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]HH)(CC[6a]O)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(O)	C(CC[6a]HH)(CC[6a]O)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(O)	115.9690	0.000	1	115.9690	0.000	1	115.9690	0.000	1	123.7139	16.922	80	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:N-2:	C(CC[6a]HH)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(NS)	C(CC[6a]HH)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(NS)	119.7900	0.000	1	119.7900	0.000	1	119.7900	0.000	1	122.8665	18.930	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(OSi)	C(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(OSi)	125.9430	0.000	1	125.9430	0.000	1	125.9430	0.000	1	122.8665	18.930	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCC)(CCH)	C(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCC)(CCH)	127.2890	0.708	3	127.2890	0.501	3	126.5798	2.346	4	122.9077	20.691	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CNO)	C(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(CNO)	124.4520	0.000	1	124.4520	0.000	1	126.5798	2.346	4	122.9077	20.691	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CN[5]HH)(CCC)(H)	C(N[5]C[5]N[5])(CCH)(H)2	C(CCC)(CCH)(COO)	C(CN[5]HH)(CCC)(H)	C(N[5]C[5]N[5])(CCH)(H)2	C(CCC)(CCH)(COO)	128.1600	0.000	1	128.1600	0.000	1	128.1600	0.000	1	122.9077	20.691	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CC[6a]HH)(CCC)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]2)(CC[6a]N)(CCO)	C(CC[6a]HH)(CCC)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]2)(CC[6a]N)(CCO)	121.1650	0.000	1	121.1650	0.000	1	121.1650	0.000	1	122.9077	20.691	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(CHN)	C(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(CHN)	119.9605	0.981	2	119.9605	0.962	2	119.0753	2.832	3	122.9077	20.691	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CC[5a]H)(CCO)	C(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CC[5a]H)(CCO)	117.3050	0.000	1	117.3050	0.000	1	119.0753	2.832	3	122.9077	20.691	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:O-1:	N[5]-3:C-3:H-1:H-1:	C[5a]-3:C-3:N-3:	C(CN[5]HH)(CC[5a]N)(O)	C(N[5]C[5,6a]C[5])(CCO)(H)2	C(C[5a]C[5a]N[5a])(CCO)(NHS)	C(CN[5]HH)(CC[5a]N)(O)	C(N[5]C[5,6a]C[5])(CCO)(H)2	C(C[5a]C[5a]N[5a])(CCO)(NHS)	116.2070	0.000	1	116.2070	0.000	1	116.2070	0.000	1	122.9077	20.691	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:4:3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[5a]HH)(CC[6a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[5a]HH)(CC[6a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	129.4510	0.000	1	129.4510	0.000	1	129.4510	0.000	1	127.0220	22.955	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[6a]HH)(CC[5]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[5]C[5]2)(CH3)(CCH)	C(CC[6a]HH)(CC[5]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[5]C[5]2)(CH3)(CCH)	130.6860	0.648	2	130.6860	0.420	2	130.6860	0.420	2	127.0220	22.955	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:4:3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CN[6]HH)(CC[6a]C)(H)	C(N[6]C[6]S[6])(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CN[6]HH)(CC[6a]C)(H)	C(N[6]C[6]S[6])(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	126.6865	0.340	2	126.6865	0.116	2	126.6865	0.116	2	127.0220	22.955	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:4:3:	C-4:C-3:I-1:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:P-4:C-3:	C(CN[5a]HH)(CC[6a]P)(I)	C(N[5a]C[5a]N[5a])(CCI)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCI)	C(CN[5a]HH)(CC[6a]P)(I)	C(N[5a]C[5a]N[5a])(CCI)(H)2	C(C[6a]C[6a]2)(PC[6a]2O)(CCI)	128.0890	0.000	1	128.0890	0.000	1	128.0890	0.000	1	127.0220	22.955	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	3:4:3:	C-4:C-3:O-1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(O)	C(CCH)(CCO)(H)2	C(CC[5]H)(CH3)(CCO)	C(CCHH)(CCC)(O)	C(CCH)(CCO)(H)2	C(CC[5]H)(CH3)(CCO)	116.8690	0.000	1	116.8690	0.000	1	116.8690	0.000	1	127.0220	22.955	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:F-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(F)	C(CCF)(NCH)(H)2	C(CCCH)(CCF)(H)	C(CHHN)(CCH)(F)	C(CCF)(NCH)(H)2	C(CCCH)(CCF)(H)	127.1360	0.000	1	127.1360	0.000	1	127.1360	0.000	1	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCC)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCC)(CCH)(H)2	C(CCHH)(CCH)(H)	130.6910	0.000	1	130.6910	0.000	1	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	C(CCHH)(CCH)(H)	126.9380	0.892	3	126.9380	0.795	3	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	C(CCHO)(CCH)(H)	125.4935	0.049	2	125.4935	0.002	2	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	C(CC[5]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	C(CC[5]HH)(CCH)(H)	126.4160	0.942	2	126.4160	0.887	2	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(CHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)(CHH)(H)2	C(CCHH)(CCH)(H)	106.0530	0.000	1	106.0530	0.000	1	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	C(CCCH)(CCH)(H)	125.0310	0.444	4	125.0310	0.197	4	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	C(CCHN)(CCH)(H)	124.6310	0.000	1	124.6310	0.000	1	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	C(CHHN)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	C(CHHN)(CCH)(H)	127.4027	1.948	3	127.4027	3.793	3	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(COO)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)(COO)(H)2	C(CCCH)(CCH)(H)	124.5192	1.249	5	124.5192	1.560	5	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)(COO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)(COO)(H)2	C(CCHH)(CCH)(H)	124.6910	0.397	2	124.6910	0.158	2	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCH)2(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCH)2(H)2	C(CCHH)(CCH)(H)	124.9930	2.622	2	124.9930	6.875	2	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5]C)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5]C)(CCH)(H)2	C(CCHH)(CCH)(H)	124.2220	0.000	1	124.2220	0.000	1	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]C[5])(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]C[5])(CCH)(H)2	C(CCHH)(CCH)(H)	127.2740	6.422	2	127.2740	41.241	2	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]O)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]O)(CCH)(H)2	C(CCHH)(CCH)(H)	124.5485	0.788	2	124.5485	0.622	2	125.1023	16.759	31	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:C-1:	C(CHHN)(CCC)(H)	C(CCH)(NCS)(H)2	C(CCHH)(CCH)(C)	C(CHHN)(CCC)(H)	C(CCH)(NCS)(H)2	C(CCHH)(CCH)(C)	126.5720	0.000	1	126.5720	0.000	1	126.5720	0.000	1	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NCC)(H)2	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)	C(CCH)(NCC)(H)2	C(CCHH)(CCH)(H)	126.2897	1.365	4	126.2897	1.863	4	126.0511	1.859	28	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	C(CHHN)(CCH)(H)	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	125.3080	0.000	1	125.3080	0.000	1	126.0511	1.859	28	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NCH)(H)2	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)	C(CCH)(NCH)(H)2	C(CCHH)(CCH)(H)	126.5404	0.673	5	126.5404	0.453	5	126.0511	1.859	28	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NCH)(H)2	C(CClHH)(CCH)(H)	C(CHHN)(CCH)(H)	C(CCH)(NCH)(H)2	C(CClHH)(CCH)(H)	126.9160	0.000	1	126.9160	0.000	1	126.0511	1.859	28	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NCH)(H)2	C(CN[6a]HH)(CCH)(H)	C(CHHN)(CCH)(H)	C(CCH)(NCH)(H)2	C(CN[6a]HH)(CCH)(H)	125.7956	1.339	9	125.7956	1.794	9	126.0511	1.859	28	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NCS)(H)2	C(CBrHH)(CCH)(H)	C(CHHN)(CCH)(H)	C(CCH)(NCS)(H)2	C(CBrHH)(CCH)(H)	123.9300	0.000	1	123.9300	0.000	1	126.0511	1.859	28	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NCS)(H)2	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)	C(CCH)(NCS)(H)2	C(CCHH)(CCH)(H)	127.2903	1.707	3	127.2903	2.915	3	126.0511	1.859	28	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NCS)(H)2	C(CHHN)(CCH)(H)	C(CHHN)(CCH)(H)	C(CCH)(NCS)(H)2	C(CHHN)(CCH)(H)	125.4550	2.007	3	125.4550	4.030	3	126.0511	1.859	28	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(CCH)(NCS)(H)2	C(CHHO)(CCH)(H)	C(CHHN)(CCH)(H)	C(CCH)(NCS)(H)2	C(CHHO)(CCH)(H)	125.0210	0.000	1	125.0210	0.000	1	126.0511	1.859	28	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]N[5])(CCH)(H)2	C(CC[6]HO)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]N[5])(CCH)(H)2	C(CC[6]HO)(CCH)(H)	123.8910	0.000	1	123.8910	0.000	1	123.8910	0.000	1	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CCHH)(CCH)(H)	125.1930	0.000	1	125.1930	0.000	1	123.8037	2.206	4	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CC[6a]C[5]H)(CCH)(H)	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CC[6a]C[5]H)(CCH)(H)	124.1575	0.202	2	124.1575	0.041	2	123.8037	2.206	4	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CCH)(H)	C(C[5a]N[5a]2)(CCH)(H)2	C(CH3)(CCH)(H)	C(CC[5a]HH)(CCH)(H)	C(C[5a]N[5a]2)(CCH)(H)2	C(CH3)(CCH)(H)	121.7070	0.000	1	121.7070	0.000	1	123.8037	2.206	4	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)2	C(CCHH)(CCH)(H)	127.8470	0.000	1	127.8470	0.000	1	127.8470	0.000	1	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CCHH)(CCH)(H)	124.6444	0.777	8	124.6444	0.603	8	125.7093	3.895	25	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	125.8055	2.409	11	125.8055	5.802	11	125.7093	3.895	25	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HN)(CCH)(H)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CC[6a]HN)(CCH)(H)	129.2920	0.000	1	129.2920	0.000	1	125.7093	3.895	25	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CHHN)(CCH)(H)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CHHN)(CCH)(H)	127.0222	0.387	4	127.0222	0.150	4	125.7093	3.895	25	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CHHO)(CCH)(H)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CHHO)(CCH)(H)	124.3360	0.000	1	124.3360	0.000	1	125.7093	3.895	25	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[6a]HH)(CC[5]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCH)(H)	C(CC[6a]HH)(CC[5]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCH)(H)	126.0800	0.000	1	126.0800	0.000	1	126.0800	0.000	1	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(NC[5]S)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CHHN)(CCH)(H)	C(NC[5]S)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	124.5470	0.000	1	124.5470	0.000	1	127.2933	2.828	8	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(NC[6a]2)(CCH)(H)2	C(CHHO)(CCH)(H)	C(CHHN)(CCH)(H)	C(NC[6a]2)(CCH)(H)2	C(CHHO)(CCH)(H)	126.2170	0.000	1	126.2170	0.000	1	127.2933	2.828	8	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(NC[6a]C)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CHHN)(CCH)(H)	C(NC[6a]C)(CCH)(H)2	C(CCHO)(CCH)(H)	127.1620	0.000	1	127.1620	0.000	1	127.2933	2.828	8	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(NC[6a]C)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	C(CHHN)(CCH)(H)	C(NC[6a]C)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	129.0220	0.000	1	129.0220	0.000	1	127.2933	2.828	8	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(NC[6a]H)(CCH)(H)2	C(CHOP)(CCH)(H)	C(CHHN)(CCH)(H)	C(NC[6a]H)(CCH)(H)2	C(CHOP)(CCH)(H)	125.6040	0.000	1	125.6040	0.000	1	127.2933	2.828	8	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(NC[6a]S)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	C(CHHN)(CCH)(H)	C(NC[6a]S)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	128.5980	0.251	3	128.5980	0.063	3	127.2933	2.828	8	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CH3)(CCH)(H)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CH3)(CCH)(H)	126.3040	0.000	1	126.3040	0.000	1	124.2509	5.081	15	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CBrHH)(CCH)(H)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CBrHH)(CCH)(H)	122.0850	0.000	1	122.0850	0.000	1	124.2509	5.081	15	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CH3)(CCH)(H)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CH3)(CCH)(H)	122.0613	0.954	3	122.0613	0.911	3	124.2509	5.081	15	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CN[5]HH)(CCH)(H)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CN[5]HH)(CCH)(H)	124.4098	1.662	4	124.4098	2.764	4	124.2509	5.081	15	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CN[6a]HH)(CCH)(H)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	C(CN[6a]HH)(CCH)(H)	124.7938	2.503	5	124.7938	6.263	5	124.2509	5.081	15	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]N[5])(CCH)(H)2	C(CN[5]HH)(CCH)(H)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]N[5])(CCH)(H)2	C(CN[5]HH)(CCH)(H)	127.5830	0.000	1	127.5830	0.000	1	124.2509	5.081	15	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[5a]HH)(CCH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CN[5a]HH)(CCH)(H)	C(CN[5a]HH)(CCH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CN[5a]HH)(CCH)(H)	125.0430	0.389	2	125.0430	0.151	2	125.0430	0.151	2	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[6]HH)(CCH)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CH3)(CCH)(H)	C(CN[6]HH)(CCH)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CH3)(CCH)(H)	127.1850	0.000	1	127.1850	0.000	1	125.1685	8.133	2	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[6]HH)(CCH)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CCH)(H)	C(CN[6]HH)(CCH)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CN[6]HH)(CCH)(H)	123.1520	0.000	1	123.1520	0.000	1	125.1685	8.133	2	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[6a]HH)(CCH)(H)	C(N[6a]C[6a]2)(CCH)(H)2	C(CHHN)(CCH)(H)	C(CN[6a]HH)(CCH)(H)	C(N[6a]C[6a]2)(CCH)(H)2	C(CHHN)(CCH)(H)	125.7170	1.446	9	125.7170	2.090	9	125.6221	2.208	14	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[6a]HH)(CCH)(H)	C(N[6a]C[6a]2)(CCH)(H)2	C(CN[5]HH)(CCH)(H)	C(CN[6a]HH)(CCH)(H)	C(N[6a]C[6a]2)(CCH)(H)2	C(CN[5]HH)(CCH)(H)	125.4512	1.715	5	125.4512	2.940	5	125.6221	2.208	14	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHS)(CCH)(H)	C(SRuS)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CHHS)(CCH)(H)	C(SRuS)(CCH)(H)2	C(CCHH)(CCH)(H)	122.3675	0.310	2	122.3675	0.096	2	122.3675	0.096	2	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	Si-4:C-3:H-1:	C(CHHS)(CSiH)(H)	C(SC[5,6]C)(CCH)(H)2	C(SiC3)(CCH)(H)	C(CHHS)(CSiH)(H)	C(SC[5,6]C)(CCH)(H)2	C(SiC3)(CCH)(H)	123.1990	0.000	1	123.1990	0.000	1	123.1990	0.000	1	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:H-1:	Se-3:C-3:H-1:H-1:	Si-4:C-3:H-1:	C(CSeHH)(CSiH)(H)	C(SeC[5,6]C)(CCH)(H)2	C(SiC3)(CCH)(H)	C(CSeHH)(CSiH)(H)	C(SeC[5,6]C)(CCH)(H)2	C(SiC3)(CCH)(H)	123.8260	0.000	1	123.8260	0.000	1	123.8260	0.000	1	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:1:	C-4:C-3:I-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CN[5]HH)(CCH)(I)	C(N[5]C[5,6]C[5])(CCI)(H)2	C(CHHO)(CCI)(H)	C(CN[5]HH)(CCH)(I)	C(N[5]C[5,6]C[5])(CCI)(H)2	C(CHHO)(CCI)(H)	125.7140	0.000	1	125.7140	0.000	1	125.7140	0.000	1	125.4374	6.497	139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:C-3:	C(CHHN)(CCC)(H)	C(CCH)(NCS)(H)2	C(CCCH)(CCH)(COO)	C(CHHN)(CCC)(H)	C(CCH)(NCS)(H)2	C(CCCH)(CCH)(COO)	128.2680	0.000	1	128.2680	0.000	1	128.2680	0.000	1	125.7555	12.837	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CH3)(CCH)(COO)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CH3)(CCH)(COO)	127.3860	0.000	1	127.3860	0.000	1	127.3860	0.000	1	125.7555	12.837	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CN[5]HH)(CCC)(H)	C(N[5]C[5]N[5])(CCH)(H)2	C(CCCH)(CCH)(COO)	C(CN[5]HH)(CCC)(H)	C(N[5]C[5]N[5])(CCH)(H)2	C(CCCH)(CCH)(COO)	126.9210	0.000	1	126.9210	0.000	1	126.9210	0.000	1	125.7555	12.837	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:3:3:	C-4:C-3:O-1:	C-3:C-3:H-1:H-1:	P-4:C-3:C-3:	C(CCHH)(CCP)(O)	C(CCO)(COO)(H)2	C(PC[6a]3)(CCO)(COO)	C(CCHH)(CCP)(O)	C(CCO)(COO)(H)2	C(PC[6a]3)(CCO)(COO)	120.4470	0.000	1	120.4470	0.000	1	120.4470	0.000	1	125.7555	12.837	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCH)(CCO)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCH)(CCO)(H)2	C(CCHH)(CH3)(CCH)	126.1080	0.000	1	126.1080	0.000	1	127.0493	4.608	6	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCH)(COO)(H)2	C(CCCH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCH)(COO)(H)2	C(CCCH)(CH3)(CCH)	125.2745	0.668	2	125.2745	0.447	2	127.0493	4.608	6	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCH)2(H)2	C(CCHH)2(CCH)	C(CCHH)(CCC)(H)	C(CCH)2(H)2	C(CCHH)2(CCH)	128.8110	0.000	1	128.8110	0.000	1	127.0493	4.608	6	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCH)2(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CCH)2(H)2	C(CH3)2(CCH)	130.4850	0.000	1	130.4850	0.000	1	127.0493	4.608	6	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CPdN)(CCH)(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CPdN)(CCH)(H)2	C(CH3)2(CCH)	126.3430	0.000	1	126.3430	0.000	1	127.0493	4.608	6	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)(CCC)(H)	C(CCH)(NCS)(H)2	C(CCHH)(CH3)(CCH)	C(CHHN)(CCC)(H)	C(CCH)(NCS)(H)2	C(CCHH)(CH3)(CCH)	128.1965	0.641	2	128.1965	0.411	2	127.4574	0.613	5	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)(CCC)(H)	C(CCH)(NCS)(H)2	C(CH3)2(CCH)	C(CHHN)(CCC)(H)	C(CCH)(NCS)(H)2	C(CH3)2(CCH)	126.9647	0.331	3	126.9647	0.110	3	127.4574	0.613	5	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[3,6]C[6])(CCH)(H)2	C(CH3)2(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[3,6]C[6])(CCH)(H)2	C(CH3)2(CCH)	127.4620	0.000	1	127.4620	0.000	1	127.2685	1.264	8	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6])(CCH)(H)2	C(CH3)2(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6])(CCH)(H)2	C(CH3)2(CCH)	128.3720	1.058	2	128.3720	1.119	2	127.2685	1.264	8	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6])(CCH)(H)2	C(CH3)2(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6])(CCH)(H)2	C(CH3)2(CCH)	127.8390	0.000	1	127.8390	0.000	1	127.2685	1.264	8	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2)(CCH)(H)2	C(CH3)2(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2)(CCH)(H)2	C(CH3)2(CCH)	126.5258	0.953	4	126.5258	0.908	4	127.2685	1.264	8	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6,6a]C[6a])(CCH)(H)2	C(CH3)2(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6,6a]C[6a])(CCH)(H)2	C(CH3)2(CCH)	126.7495	1.918	2	126.7495	3.680	2	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(H)2	C(CH3)2(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(H)2	C(CH3)2(CCH)	127.3867	0.439	3	127.3867	0.192	3	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(H)2	C(CH3)2(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(H)2	C(CH3)2(CCH)	126.9200	0.444	2	126.9200	0.197	2	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C(CCHH)(CH3)(CCH)	128.2100	0.000	1	128.2100	0.000	1	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C(CH3)2(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C(CH3)2(CCH)	127.8998	1.025	10	127.8998	1.050	10	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6,6a])(CCH)(H)2	C(CH3)2(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6,6a])(CCH)(H)2	C(CH3)2(CCH)	128.4237	0.570	3	128.4237	0.325	3	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CH3)2(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CH3)2(CCH)	127.6161	1.170	18	127.6161	1.370	18	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CHHO)2(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C(CHHO)2(CCH)	127.3790	0.000	1	127.3790	0.000	1	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CCHH)(CH3)(CCH)	127.1882	0.519	4	127.1882	0.269	4	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CH3)2(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CH3)2(CCH)	127.5065	1.024	21	127.5065	1.050	21	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CHHO)2(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CHHO)2(CCH)	128.5470	0.000	1	128.5470	0.000	1	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CHHS)(CH3)(CCH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C(CHHS)(CH3)(CCH)	125.7860	0.000	1	125.7860	0.000	1	127.5697	1.065	67	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)(CCC)(H)	C(NC[5a]S)(CCH)(H)2	C(CC[5a]HH)(CH3)(CCH)	C(CHHN)(CCC)(H)	C(NC[5a]S)(CCH)(H)2	C(CC[5a]HH)(CH3)(CCH)	128.2435	5.544	2	128.2435	30.741	2	128.3846	8.976	5	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)(CCC)(H)	C(NC[6]S)(CCH)(H)2	C(CC[6]HH)(CH3)(CCH)	C(CHHN)(CCC)(H)	C(NC[6]S)(CCH)(H)2	C(CC[6]HH)(CH3)(CCH)	130.3190	0.000	1	130.3190	0.000	1	128.3846	8.976	5	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)(CCC)(H)	C(NC[6a]C)(CCH)(H)2	C(CH3)2(CCH)	C(CHHN)(CCC)(H)	C(NC[6a]C)(CCH)(H)2	C(CH3)2(CCH)	127.4630	0.000	1	127.4630	0.000	1	128.3846	8.976	5	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)(CCC)(H)	C(NC[6a]S)(CCH)(H)2	C(CH3)2(CCH)	C(CHHN)(CCC)(H)	C(NC[6a]S)(CCH)(H)2	C(CH3)2(CCH)	127.6540	0.000	1	127.6540	0.000	1	128.3846	8.976	5	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CN[5]HH)(CCC)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CH3)2(CCH)	C(CN[5]HH)(CCC)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	C(CH3)2(CCH)	125.0160	1.143	2	125.0160	1.306	2	125.6770	1.964	3	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CN[5]HH)(CCC)(H)	C(N[5]C[5]S[5])(CCH)(H)2	C(CH3)2(CCH)	C(CN[5]HH)(CCC)(H)	C(N[5]C[5]S[5])(CCH)(H)2	C(CH3)2(CCH)	126.9990	0.000	1	126.9990	0.000	1	125.6770	1.964	3	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CN[5a]HH)(CCC)(H)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C(CH3)2(CCH)	C(CN[5a]HH)(CCC)(H)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C(CH3)2(CCH)	128.6290	0.000	1	128.6290	0.000	1	127.1055	4.642	2	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CN[5a]HH)(CCC)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CH3)2(CCH)	C(CN[5a]HH)(CCC)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	C(CH3)2(CCH)	125.5820	0.000	1	125.5820	0.000	1	127.1055	4.642	2	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:1:1:	4:4:3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CCHH)(CH3)(CCH)	127.8570	0.000	1	127.8570	0.000	1	127.8570	0.000	1	127.4837	1.723	97	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-3:N-3:O-2:H-1:	C-3:H-1:H-1:	C(CHNO)(CHH)(H)	C(CCH)(NCS)(OC)(H)	C(CCH)(H)2	C(CHNO)(CHH)(H)	C(CCH)(NCS)(OC)(H)	C(CCH)(H)2	123.6860	0.000	1	123.6860	0.000	1	123.6860	0.000	1	125.4243	2.772	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CCH)(H)2	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CCH)(H)2	125.8132	1.674	5	125.8132	2.804	5	125.8132	2.804	5	125.4243	2.772	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-3:S-2:H-1:	C-3:H-1:H-1:	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(CCH)(H)2	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(CCH)(H)2	127.5160	0.000	1	127.5160	0.000	1	127.5160	0.000	1	125.4243	2.772	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CN[5a]HO)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(OC)(H)	C(CCH)(H)2	C(CN[5a]HO)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(OC)(H)	C(CCH)(H)2	124.2755	0.412	2	124.2755	0.170	2	124.2755	0.170	2	125.4243	2.772	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:Cl-1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HO)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(OC)(H)	C(C[6a]C[6a]2)(CClC)(H)	C(CC[6a]HO)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(OC)(H)	C(C[6a]C[6a]2)(CClC)(H)	121.9217	1.649	6	121.9217	2.721	6	121.9217	2.721	6	123.9835	8.213	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCH)2(OH)(H)	C(CCH)(COO)(H)	C(CCHO)(CCH)(H)	C(CCH)2(OH)(H)	C(CCH)(COO)(H)	125.5935	4.552	2	125.5935	20.717	2	125.5935	20.717	2	123.9835	8.213	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HN)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(NS)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]HN)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(NS)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.2110	0.000	1	125.2110	0.000	1	125.2110	0.000	1	123.9835	8.213	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CC[6a]O)(CCH)(H)	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CC[6a]O)(CCH)(H)	126.2310	1.056	2	126.2310	1.116	2	126.2310	1.116	2	123.9835	8.213	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]HO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.5375	3.613	2	125.5375	13.051	2	125.7827	6.706	3	123.9835	8.213	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(ON)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]HO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(ON)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.2730	0.000	1	126.2730	0.000	1	125.7827	6.706	3	123.9835	8.213	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.1920	0.000	1	126.1920	0.000	1	126.1920	0.000	1	123.9835	8.213	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:3:1:	C-4:C-3:O-1:	C-3:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(O)	C(CCC)(CCO)(OH)(H)	C(CCH)(CCO)(H)	C(CCHO)(CCH)(O)	C(CCC)(CCO)(OH)(H)	C(CCH)(CCO)(H)	119.8060	0.000	1	119.8060	0.000	1	119.8060	0.000	1	123.9835	8.213	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:C-3:C-2:	C(CC[6a]HO)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CCH)2(CC)	C(CC[6a]HO)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CCH)2(CC)	126.9580	0.000	1	126.9580	0.000	1	126.9580	0.000	1	126.9580	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-3:C-2:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(CC)(H)	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(CC)(H)	C(C[6a]C[6a]2)2(CCH)	127.0000	0.000	1	127.0000	0.000	1	127.0000	0.000	1	127.0000	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:3:1:	C-4:C-3:Br-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(Br)	C(C[6a]C[6a]2)(CBrC)(OH)(H)	C(CBrHH)(CBrC)(H)	C(CC[6a]HO)(CCH)(Br)	C(C[6a]C[6a]2)(CBrC)(OH)(H)	C(CBrHH)(CBrC)(H)	125.5790	0.000	1	125.5790	0.000	1	125.5790	0.000	1	125.8803	3.782	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:3:1:	C-4:C-3:Cl-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(Cl)	C(C[6a]C[6a]2)(CClC)(OSi)(H)	C(CCCH)(CClC)(H)	C(CC[6a]HO)(CCH)(Cl)	C(C[6a]C[6a]2)(CClC)(OSi)(H)	C(CCCH)(CClC)(H)	124.5310	0.000	1	124.5310	0.000	1	124.5310	0.000	1	125.8803	3.782	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCH)(CNO)(OSi)(H)	C(CH3)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCH)(CNO)(OSi)(H)	C(CH3)(CCH)(H)	124.6020	0.000	1	124.6020	0.000	1	126.3616	5.399	7	125.8803	3.782	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCH)(COO)(OSi)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCH)(COO)(OSi)(H)	C(CCCH)(CCH)(H)	127.2465	0.206	2	127.2465	0.042	2	126.3616	5.399	7	125.8803	3.782	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCH)2(OH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCH)2(OH)(H)	C(CCHH)(CCH)(H)	128.3310	0.000	1	128.3310	0.000	1	126.3616	5.399	7	125.8803	3.782	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCH)2(OH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCH)2(OH)(H)	C(CCHO)(CCH)(H)	125.7017	3.355	3	125.7017	11.253	3	126.3616	5.399	7	125.8803	3.782	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	125.4790	0.000	1	125.4790	0.000	1	125.4790	0.000	1	125.8803	3.782	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C[3]-4:C-3:H-1:	C(CC[6a]HO)(CC[3]H)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	C(CC[6a]HO)(CC[3]H)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	124.5630	0.000	1	124.5630	0.000	1	124.5630	0.000	1	125.8803	3.782	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:4:3:	C-4:C-3:H-1:	C[6]-3:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CC[6]HO)(CCC)(H)	C(C[6]C[6]2)(CCH)(OH)(H)	C(CCHH)(CH3)(CCH)	C(CC[6]HO)(CCC)(H)	C(C[6]C[6]2)(CCH)(OH)(H)	C(CCHH)(CH3)(CCH)	127.7305	0.489	2	127.7305	0.239	2	127.1303	1.200	3	126.8098	1.211	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:4:3:	C-4:C-3:H-1:	C[6]-3:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CC[6]HO)(CCC)(H)	C(C[6]C[6]2)(CCH)(OSi)(H)	C(CCHH)(CH3)(CCH)	C(CC[6]HO)(CCC)(H)	C(C[6]C[6]2)(CCH)(OSi)(H)	C(CCHH)(CH3)(CCH)	125.9300	0.000	1	125.9300	0.000	1	127.1303	1.200	3	126.8098	1.211	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:1:	4:4:3:	C-4:C-3:H-1:	N[5a]-3:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CN[5a]HO)(CCC)(H)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(OO)(H)	C(CH3)2(CCH)	C(CN[5a]HO)(CCC)(H)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(OO)(H)	C(CH3)2(CCH)	125.8480	0.000	1	125.8480	0.000	1	125.8480	0.000	1	126.8098	1.211	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:2:2:	3:3:1:	C-4:C-3:O-1:	C-3:C-3:O-2:O-2:	C-3:C-3:H-1:	C(CCOO)(CCH)(O)	C(CCO)(CSS)(OC)2	C(CCO)(CSS)(H)	C(CCOO)(CCH)(O)	C(CCO)(CSS)(OC)2	C(CCO)(CSS)(H)	118.2730	0.000	1	118.2730	0.000	1	118.2730	0.000	1	118.2730	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:Br-1:	C[6a]-3:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(Br)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C(CBrC)(H)2	C(CC[6a]CH)(CHH)(Br)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C(CBrC)(H)2	126.3540	0.000	1	126.3540	0.000	1	126.3540	0.000	1	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:Cl-1:	N[5]-3:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CN[5]HN)(CHH)(Cl)	C(N[5]C[5]2)(CClC)(NCS)(H)	C(CClC)(H)2	C(CN[5]HN)(CHH)(Cl)	C(N[5]C[5]2)(CClC)(NCS)(H)	C(CClC)(H)2	126.2890	0.000	1	126.2890	0.000	1	126.2890	0.000	1	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CCHN)(CHH)(H)	C(CCH)2(NCS)(H)	C(CCH)(H)2	C(CCHN)(CHH)(H)	C(CCH)2(NCS)(H)	C(CCH)(H)2	124.9170	0.000	1	124.9170	0.000	1	124.9170	0.000	1	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	C(CCH)(H)2	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	C(CCH)(H)2	125.7155	0.091	2	125.7155	0.008	2	125.7155	0.008	2	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]2H)(CHH)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(CCH)(H)2	C(CC[6a]2H)(CHH)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(CCH)(H)2	127.6810	1.181	2	127.6810	1.394	2	127.6810	1.394	2	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:N-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	C(CCH)(H)2	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	C(CCH)(H)2	126.4980	0.000	1	126.4980	0.000	1	126.4980	0.000	1	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:N[5]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]N[5]H)(CHH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]N[5]H)(CHH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)(H)	C(CCH)(H)2	123.3845	0.878	2	123.3845	0.770	2	123.3845	0.770	2	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:N[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]N[6a]H)(CHH)(H)	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]N[6a]H)(CHH)(H)	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	127.1550	0.000	1	127.1550	0.000	1	127.1550	0.000	1	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:I-1:	N[5a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CN[5a]HN)(CHH)(I)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	C(CCI)(H)2	C(CN[5a]HN)(CHH)(I)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	C(CCI)(H)2	126.2950	0.000	1	126.2950	0.000	1	126.2950	0.000	1	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:I-1:	N[5a]-3:N-3:C-3:H-1:	C-3:H-1:H-1:	C(CN[5a]HN)(CHH)(I)	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	C(CCI)(H)2	C(CN[5a]HN)(CHH)(I)	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	C(CCI)(H)2	125.2960	0.000	1	125.2960	0.000	1	125.3850	0.016	2	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:1:1:	C-4:C-3:I-1:	N[5a]-3:N-3:C-3:H-1:	C-3:H-1:H-1:	C(CN[5a]HN)(CHH)(I)	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	C(CCI)(H)2	C(CN[5a]HN)(CHH)(I)	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	C(CCI)(H)2	125.4740	0.000	1	125.4740	0.000	1	125.3850	0.016	2	125.8457	1.935	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:2:3:	C-4:C-3:H-1:	C[6a]-3:P-3:C-3:H-1:	P-3:O-2:C-3:	C(CC[6a]HP)(COP)(H)	C(C[6a]C[6a]2)(PC[6a]2)(CCH)(H)	C(PC[6a]2)(OB[5])(CCH)	C(CC[6a]HP)(COP)(H)	C(C[6a]C[6a]2)(PC[6a]2)(CCH)(H)	C(PC[6a]2)(OB[5])(CCH)	126.9635	0.005	2	126.9635	0.000	2	126.9635	0.000	2	126.9635	0.000	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:Cl-1:	C-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(Cl)	C(CClC)(CCH)(COO)(H)	C(CClC)(CCH)(H)	C(CCCH)(CCH)(Cl)	C(CClC)(CCH)(COO)(H)	C(CClC)(CCH)(H)	123.9270	0.226	2	123.9270	0.051	2	123.9270	0.051	2	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:Cl-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HN)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	C(C[6a]C[6a]2)(CClC)(H)	C(CC[6a]HN)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	C(C[6a]C[6a]2)(CClC)(H)	123.0090	0.000	1	123.0090	0.000	1	123.0090	0.000	1	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:F-1:	C[6a]-3:N[5a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCF)(H)	C(C[6a]C[6a]2)(CCF)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCF)(H)	C(C[6a]C[6a]2)(CCF)(H)	128.4720	0.000	1	128.4720	0.000	1	128.4720	0.000	1	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:F-1:	N[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	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)	C(C[6a]C[6a]2)(CCF)(H)	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)	C(C[6a]C[6a]2)(CCF)(H)	129.0000	0.000	1	129.0000	0.000	1	126.6410	11.130	2	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:F-1:	N[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCF)(H)	C(C[6a]C[6a]2)(CCF)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCF)(H)	C(C[6a]C[6a]2)(CCF)(H)	124.2820	0.000	1	124.2820	0.000	1	126.6410	11.130	2	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCC)(CCH)(COO)(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCC)(CCH)(COO)(H)	C(CCH)2(H)	119.2790	0.000	1	119.2790	0.000	1	123.5936	10.414	9	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCH)2(COO)(H)	C(CCC)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCH)2(COO)(H)	C(CCC)(CCH)(H)	121.6050	0.000	1	121.6050	0.000	1	123.5936	10.414	9	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCH)2(COO)(H)	C(CCH)(CCO)(H)	C(CCCH)(CCH)(H)	C(CCH)2(COO)(H)	C(CCH)(CCO)(H)	122.4860	0.000	1	122.4860	0.000	1	123.5936	10.414	9	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCH)3(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCH)3(H)	C(CCH)2(H)	127.1615	0.559	2	127.1615	0.313	2	123.5936	10.414	9	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CClC)(CCH)(COO)(H)	C(CCC)(CCH)(H)	C(CCCH)(CCH)(H)	C(CClC)(CCH)(COO)(H)	C(CCC)(CCH)(H)	120.7815	0.018	2	120.7815	0.000	2	123.5936	10.414	9	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CN[5a]C)(CCH)2(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CN[5a]C)(CCH)2(H)	C(CCH)2(H)	126.5430	0.725	2	126.5430	0.526	2	123.5936	10.414	9	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCH)(CNO)(NCH)(H)	C(CCH)2(H)	C(CCHN)(CCH)(H)	C(CCH)(CNO)(NCH)(H)	C(CCH)2(H)	121.6340	0.000	1	121.6340	0.000	1	121.6340	0.000	1	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:C-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.6540	0.000	1	124.6540	0.000	1	124.6540	0.000	1	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:H-1:	C[6a]-3:C-3:Cl-1:	C(CC[5a]2H)(CC[6a]Cl)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	C(CC[5a]2H)(CC[6a]Cl)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	129.3240	0.000	1	129.3240	0.000	1	129.3240	0.000	1	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:C-3:H-1:	C(CC[5a]C[6a]H)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(CN[5a]O)(CCH)(H)	C(CC[5a]C[6a]H)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(CN[5a]O)(CCH)(H)	124.5183	0.403	3	124.5183	0.162	3	124.5183	0.162	3	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.4455	1.225	2	125.4455	1.502	2	124.6173	2.808	3	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	122.9610	0.000	1	122.9610	0.000	1	124.6173	2.808	3	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-3:C[6]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]2H)(CC[6a]H)(H)	C(C[6]C[6]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6]2H)(CC[6a]H)(H)	C(C[6]C[6]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.8513	1.606	6	126.8513	2.580	6	126.8513	2.580	6	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C-3:Cl-1:	C(CC[6a]CH)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CCH)2(H)	C(C[6a]C[6a]2)(CCH)(Cl)	C(CC[6a]CH)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CCH)2(H)	C(C[6a]C[6a]2)(CCH)(Cl)	126.4980	0.742	2	126.4980	0.551	2	126.4980	0.551	2	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:N-3:H-1:	C(CC[6a]2H)(CHN)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(CCH)(NCH)(H)	C(CC[6a]2H)(CHN)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(CCH)(NCH)(H)	128.5405	0.152	2	128.5405	0.023	2	128.5405	0.023	2	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:Br-1:	C(CC[6a]2H)(CC[6a]Br)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(Br)	C(CC[6a]2H)(CC[6a]Br)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(Br)	127.6880	0.000	1	127.6880	0.000	1	127.6880	0.000	1	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:Cl-1:	C(CC[6a]2H)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	C(CC[6a]2H)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	127.0795	0.076	2	127.0795	0.006	2	127.0795	0.006	2	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]2H)(CC[6a]H)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]2H)(CC[6a]H)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.8405	0.561	2	126.8405	0.314	2	126.8405	0.314	2	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:N[6]-3:C-3:H-1:	C[6a]-3:C-3:I-1:	C(CC[6a]N[6]H)(CC[6a]I)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(I)	C(CC[6a]N[6]H)(CC[6a]I)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(I)	125.3950	0.000	1	125.3950	0.000	1	125.3950	0.000	1	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	N[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CN[5]2H)(CC[6a]H)(H)	C(N[5]C[5]N[5])2(CCH)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)	C(CN[5]2H)(CC[6a]H)(H)	C(N[5]C[5]N[5])2(CCH)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)	124.9030	0.000	1	124.9030	0.000	1	124.9030	0.000	1	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:H-1:	N[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]N[5a]H)(CC[6a]H)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.0100	0.000	1	124.0100	0.000	1	124.0100	0.000	1	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:1:	C-4:C-3:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]2H)(CCH)(O)	C(C[6a]C[6a]2)2(CCO)(H)	C(CC[6]Cl)(CCO)(H)	C(CC[6a]2H)(CCH)(O)	C(C[6a]C[6a]2)2(CCO)(H)	C(CC[6]Cl)(CCO)(H)	113.7400	0.000	1	113.7400	0.000	1	113.7400	0.000	1	125.1800	9.198	43	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(ONi)	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(ONi)	120.8700	0.000	1	120.8700	0.000	1	120.8700	0.000	1	121.4462	1.438	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OFe)	C(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OFe)	122.7360	0.290	2	122.7360	0.084	2	122.7360	0.084	2	121.4462	1.438	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:2:	C-4:C-3:N-1:	C[6a]-3:C-3:C-3:H-1:	C-3:C-3:C-2:	C(CC[6a]CH)(CCC)(N)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C(CCN)(CHO)(CN)	C(CC[6a]CH)(CCC)(N)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C(CCN)(CHO)(CN)	120.4445	0.045	2	120.4445	0.002	2	120.4445	0.002	2	121.4462	1.438	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:3:	C-4:C-3:H-1:	C[6]-3:C[6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6]2H)(CC[6a]2)(H)	C(C[6]C[6]2)2(CCH)(H)	C(C[6a]C[6a]2)2(CCH)	C(CC[6]2H)(CC[6a]2)(H)	C(C[6]C[6]2)2(CCH)(H)	C(C[6a]C[6a]2)2(CCH)	125.5320	0.000	1	125.5320	0.000	1	125.5320	0.000	1	126.6847	0.882	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a]2)(CCH)2(H)	C(C[6a]C[6a]2)2(CCH)	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a]2)(CCH)2(H)	C(C[6a]C[6a]2)2(CCH)	127.4310	0.296	2	127.4310	0.087	2	127.4310	0.087	2	126.6847	0.882	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]2H)(CC[6a]C)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCC)(CCH)	C(CC[6a]2H)(CC[6a]C)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C(C[6a]C[6a]2)(CCC)(CCH)	126.3450	0.000	1	126.3450	0.000	1	126.3450	0.000	1	126.6847	0.882	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	3:4:1:	C-4:C-3:Br-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:C-4:H-1:	C(CC[6a]2H)(CCH)(Br)	C(C[6a]C[6a]2)2(CBrC)(H)	C(CBrC)(CF3)(H)	C(CC[6a]2H)(CCH)(Br)	C(C[6a]C[6a]2)2(CBrC)(H)	C(CBrC)(CF3)(H)	125.5380	0.089	2	125.5380	0.008	2	125.5380	0.008	2	125.5380	0.008	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:Cl-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:Cl-1:	C(CC[6a]2H)(CClC)(Cl)	C(C[6a]C[6a]2)2(CClC)(H)	C(CC[6a]2H)(CClC)(Cl)	C(CC[6a]2H)(CClC)(Cl)	C(C[6a]C[6a]2)2(CClC)(H)	C(CC[6a]2H)(CClC)(Cl)	124.7127	1.615	3	124.7127	2.610	3	124.7127	2.610	3	125.5016	4.019	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCH)(CNO)(NCH)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCH)(CNO)(NCH)(H)	C(CCHH)(CCH)(H)	125.6440	1.088	2	125.6440	1.183	2	125.6440	1.183	2	125.5016	4.019	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	P-4:C-3:H-1:	C(CC[6a]HN)(CHP)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(PO3)(CCH)(H)	C(CC[6a]HN)(CHP)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(PO3)(CCH)(H)	125.1030	0.000	1	125.1030	0.000	1	125.1030	0.000	1	125.5016	4.019	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	S-4:C-3:H-1:	C(CC[6a]HN)(CHS)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(SC[6a]OO)(CCH)(H)	C(CC[6a]HN)(CHS)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(SC[6a]OO)(CCH)(H)	123.9310	0.936	2	123.9310	0.876	2	123.9310	0.876	2	125.5016	4.019	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	C(CC[6a]HH)(CCH)(H)	C(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	C(CC[6a]HH)(CCH)(H)	130.0570	0.000	1	130.0570	0.000	1	130.0570	0.000	1	125.5016	4.019	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:3:1:	C-4:C-3:I-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:I-1:	C(CC[6a]2H)(CCI)(I)	C(C[6a]C[6a]2)2(CCI)(H)	C(CHHO)(CCI)(I)	C(CC[6a]2H)(CCI)(I)	C(C[6a]C[6a]2)2(CCI)(H)	C(CHHO)(CCI)(I)	126.5680	0.000	1	126.5680	0.000	1	126.5680	0.000	1	125.5016	4.019	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:3:2:	C-4:C-3:H-1:	C[6a]-3:C-3:C-3:H-1:	Si-4:C-3:O-2:	C(CC[6a]CH)(CSiO)(H)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C(SiC3)(CCH)(OC)	C(CC[6a]CH)(CSiO)(H)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C(SiC3)(CCH)(OC)	126.0640	0.000	1	126.0640	0.000	1	126.0640	0.000	1	126.0640	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:4:3:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-4:C-3:	C(CC[5a]C[6a]H)(CCC)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	C(CCHH)(CH3)(CCH)	C(CC[5a]C[6a]H)(CCC)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	C(CCHH)(CH3)(CCH)	132.3160	0.253	2	132.3160	0.064	2	132.3160	0.064	2	127.4735	11.688	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CH3)2(CCH)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CH3)2(CCH)	126.2500	3.599	2	126.2500	12.954	2	125.8593	3.844	6	127.4735	11.688	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CH3)2(CCH)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CH3)2(CCH)	125.3990	1.639	2	125.3990	2.687	2	125.8593	3.844	6	127.4735	11.688	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	C(CH3)2(CCH)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	C(CH3)2(CCH)	125.9290	1.686	2	125.9290	2.842	2	125.8593	3.844	6	127.4735	11.688	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:2:	3:1:1:	C-4:C-3:Cl-1:	C[6a]-3:C-3:N-3:C-2:	C-3:Cl-1:H-1:	C(CC[6a]CN)(CClH)(Cl)	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	C(CClC)(Cl)(H)	C(CC[6a]CN)(CClH)(Cl)	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	C(CClC)(Cl)(H)	131.4550	0.000	1	131.4550	0.000	1	131.4550	0.000	1	131.4550	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:2:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[5a]CO)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]CO)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	124.3540	1.387	2	124.3540	1.925	2	124.3540	1.925	2	125.5837	5.499	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:2:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-3:C-3:C-2:	C-3:C-3:H-1:	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	C(CC[5]O)(CCH)(H)	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	C(CC[5]O)(CCH)(H)	128.0430	0.000	1	128.0430	0.000	1	128.0430	0.000	1	125.5837	5.499	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:2:	4:3:3:	C-4:C-3:O-1:	C[6a]-3:C-3:C-3:O-2:	C-4:C-3:C-3:	C(CC[6a]CO)(CCC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	C(CH3)(CCO)(CHO)	C(CC[6a]CO)(CCC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	C(CH3)(CCO)(CHO)	120.4550	0.000	1	120.4550	0.000	1	120.4550	0.000	1	120.4550	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:C-3:	C-3:H-1:H-1:	C(CC[6a]2N)(CHH)(H)	C(C[6a]C[6a]2)2(NC[6a]C)(CCH)	C(CCH)(H)2	C(CC[6a]2N)(CHH)(H)	C(C[6a]C[6a]2)2(NC[6a]C)(CCH)	C(CCH)(H)2	128.5900	0.505	2	128.5900	0.255	2	128.5900	0.255	2	128.5900	0.255	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:3:3:	3:2:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:O-2:H-1:	C(CC[6a]3)(CHO)(H)	C(C[6a]C[6a]2)3(CCH)	C(CCH)(OC)(H)	C(CC[6a]3)(CHO)(H)	C(C[6a]C[6a]2)3(CCH)	C(CCH)(OC)(H)	130.5780	0.000	1	130.5780	0.000	1	130.5780	0.000	1	130.5780	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:4:1:	3:3:1:	C-4:C-3:Br-1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-3:Br-1:	C(CC[6a]CH)(CC[6a]Br)(Br)	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C(C[6a]C[6a]2)(CBrC)(Br)	C(CC[6a]CH)(CC[6a]Br)(Br)	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C(C[6a]C[6a]2)(CBrC)(Br)	122.1232	0.693	5	122.1232	0.480	5	122.1232	0.480	5	122.1232	0.480	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:4:3:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:C-3:H-1:	C(CC[6a]2C)(CCH)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CRuH)(CCH)(H)	C(CC[6a]2C)(CCH)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CRuH)(CCH)(H)	124.1510	0.000	1	124.1510	0.000	1	124.1510	0.000	1	124.1510	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:3:4:3:	4:3:3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:C-3:	C(CC[6a]2C)(CCC)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CCHH)(CCH)(COO)	C(CC[6a]2C)(CCC)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CCHH)(CCH)(COO)	133.1440	0.000	1	133.1440	0.000	1	133.1440	0.000	1	133.1440	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:1:1:	3:4:3:	C-4:C-3:Cl-1:	C-3:C-4:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(Cl)	C(CClC)(CH3)(H)2	C(CC[6a]C)(CCHH)(CClC)	C(CCHH)(CCC)(Cl)	C(CClC)(CH3)(H)2	C(CC[6a]C)(CCHH)(CClC)	127.8485	0.197	2	127.8485	0.039	2	127.8485	0.039	2	127.8485	0.039	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	C(CCF)(H)2	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	C(CCF)(H)2	129.0240	0.000	1	129.0240	0.000	1	129.1410	0.023	4	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C(CCF)(H)2	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C(CCF)(H)2	129.0840	0.000	1	129.0840	0.000	1	129.1410	0.023	4	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C(CCF)(H)2	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C(CCF)(H)2	129.2280	0.191	2	129.2280	0.036	2	129.1410	0.023	4	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	B[5]-3:C-4:C-3:H-1:	C-3:F-1:F-1:	C(CB[5]CH)(CFF)(H)	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CCH)(F)2	C(CB[5]CH)(CFF)(H)	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CCH)(F)2	124.8030	0.188	2	124.8030	0.035	2	124.8030	0.035	2	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	B[5]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CB[5]CH)(CHH)(H)	C(B[5]O[5]2)(CCHO)(CCH)(H)	C(CCH)(H)2	C(CB[5]CH)(CHH)(H)	C(B[5]O[5]2)(CCHO)(CCH)(H)	C(CCH)(H)2	125.2060	0.000	1	125.2060	0.000	1	125.2060	0.000	1	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CN[5]O)(CCHO)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CN[5]O)(CCHO)(CCH)(H)	C(CCH)(H)2	125.0715	1.303	2	125.0715	1.698	2	125.0715	1.698	2	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:F-1:F-1:	C(CC[6a]CH)(CFF)(H)	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	C(CCH)(F)2	C(CC[6a]CH)(CFF)(H)	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	C(CCH)(F)2	123.9490	0.000	1	123.9490	0.000	1	123.9490	0.000	1	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	C(CCH)(H)2	124.7930	0.000	1	124.7930	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	C(CCH)(H)2	126.9390	2.285	2	126.9390	5.223	2	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	C(CCH)(H)2	130.2925	2.115	2	130.2925	4.473	2	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CCH)(H)2	123.2920	0.838	5	123.2920	0.702	5	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CCH)(H)2	123.4075	0.872	2	123.4075	0.760	2	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCH)(H)2	124.8460	1.179	9	124.8460	1.389	9	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CCH)(H)2	124.1238	1.603	6	124.1238	2.570	6	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CCH)(H)2	124.1825	0.032	2	124.1825	0.001	2	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C(CCH)(H)2	123.6960	0.000	1	123.6960	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCH)(H)2	126.7350	0.000	1	126.7350	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C(CCH)(H)2	123.8210	0.000	1	123.8210	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CCH)(H)2	125.0451	1.143	10	125.0451	1.306	10	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CCH)(H)2	124.6870	0.791	5	124.6870	0.626	5	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C(CCH)(H)2	122.6470	0.000	1	122.6470	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C(CCH)(H)2	124.2595	0.141	2	124.2595	0.020	2	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C(CCH)(H)2	125.2670	2.104	2	125.2670	4.428	2	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	C(CCH)(H)2	123.5970	0.000	1	123.5970	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(CCH)(H)2	123.9850	0.744	2	123.9850	0.553	2	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C(CCH)(H)2	124.5870	0.000	1	124.5870	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CCH)(H)2	124.2334	4.405	5	124.2334	19.407	5	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C(CCH)(H)2	123.3530	0.000	1	123.3530	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(CCH)(H)2	128.9452	5.128	5	128.9452	26.293	5	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(CCH)(H)2	122.9580	0.000	1	122.9580	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	C(CCH)(H)2	121.9820	0.000	1	121.9820	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C(CCH)(H)2	124.5600	0.000	1	124.5600	0.000	1	124.9142	6.416	70	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C(CCH)(H)2	124.0430	0.389	2	124.0430	0.151	2	124.4250	0.216	5	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C(CCH)(H)2	124.6797	0.338	3	124.6797	0.114	3	124.4250	0.216	5	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C(CCH)(H)2	127.5725	1.175	2	127.5725	1.379	2	125.1429	3.319	7	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C(CCH)(H)2	124.6603	0.308	3	124.6603	0.095	3	125.1429	3.319	7	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2S)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2S)(CCH)(H)	C(CCH)(H)2	123.5420	0.000	1	123.5420	0.000	1	125.1429	3.319	7	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]S[6]2C)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]S[6]2C)(CCH)(H)	C(CCH)(H)2	123.3320	0.000	1	123.3320	0.000	1	125.1429	3.319	7	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:N-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(NH3)(CCH)(H)	C(CCH)(H)2	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(NH3)(CCH)(H)	C(CCH)(H)2	124.3680	0.000	1	124.3680	0.000	1	123.6660	0.986	2	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:N-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CCH)(H)	C(CCH)(H)2	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CCH)(H)	C(CCH)(H)2	122.9640	0.000	1	122.9640	0.000	1	123.6660	0.986	2	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:S-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	C(CCH)(H)2	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	C(CCH)(H)2	121.8200	1.924	4	121.8200	3.701	4	121.8200	3.701	4	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCHN)(CHH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCH)(H)2	C(CCHN)(CHH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCH)(H)2	126.5700	3.351	4	126.5700	11.230	4	126.0351	4.309	10	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCHN)(CHH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCHN)(CHH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	C(CCH)(H)2	125.1630	0.810	2	125.1630	0.657	2	126.0351	4.309	10	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	N-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCHN)(CHH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	C(CCH)(H)2	C(CCHN)(CHH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	C(CCH)(H)2	125.9363	0.760	4	125.9363	0.577	4	126.0351	4.309	10	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CN[5]CH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CHHO)(CCH)(H)	C(CCH)(H)2	C(CN[5]CH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CHHO)(CCH)(H)	C(CCH)(H)2	125.7620	1.044	2	125.7620	1.089	2	125.0394	2.506	13	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CN[5]CH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CN[5]HH)(CCH)(H)	C(CCH)(H)2	C(CN[5]CH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CN[5]HH)(CCH)(H)	C(CCH)(H)2	126.2327	0.871	6	126.2327	0.759	6	125.0394	2.506	13	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CCHO)(CCH)(H)	C(CCH)(H)2	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CCHO)(CCH)(H)	C(CCH)(H)2	123.2163	0.441	4	123.2163	0.194	4	125.0394	2.506	13	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CHHO)(CCH)(H)	C(CCH)(H)2	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CHHO)(CCH)(H)	C(CCH)(H)2	123.7270	0.000	1	123.7270	0.000	1	125.0394	2.506	13	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:H-1:	N[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CN[6a]CH)(CHH)(H)	C(N[6a]C[6a]2)(CHHO)(CCH)(H)	C(CCH)(H)2	C(CN[6a]CH)(CHH)(H)	C(N[6a]C[6a]2)(CHHO)(CCH)(H)	C(CCH)(H)2	127.3750	0.000	1	127.3750	0.000	1	127.3750	0.000	1	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:1:1:	C-4:C-3:I-1:	N[6,6]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CN[6,6]CH)(CHH)(I)	C(N[6,6]C[6,6]2)(CH3)(CCI)(H)	C(CCI)(H)2	C(CN[6,6]CH)(CHH)(I)	C(N[6,6]C[6,6]2)(CH3)(CCI)(H)	C(CCI)(H)2	124.5750	0.000	1	124.5750	0.000	1	124.5750	0.000	1	125.0407	5.563	123	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2)(CH3)(CCH)(H)	C(C[6a]C[6a,6a]2)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2)(CH3)(CCH)(H)	C(C[6a]C[6a,6a]2)(CCH)(H)	125.8870	0.000	1	125.8870	0.000	1	125.8870	0.000	1	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CCH)(COO)(H)	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CCH)(COO)(H)	128.4970	0.000	1	128.4970	0.000	1	128.4970	0.000	1	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]CH)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C(CC[5a]CH)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	121.9800	0.000	1	121.9800	0.000	1	121.9800	0.000	1	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CCH)2(H)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CCH)2(H)	125.7530	0.000	1	125.7530	0.000	1	127.8190	18.998	7	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCH)(CCO)(H)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCH)(CCO)(H)	126.5490	0.000	1	126.5490	0.000	1	127.8190	18.998	7	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCH)(CCS)(H)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCH)(CCS)(H)	134.0735	0.820	2	134.0735	0.672	2	127.8190	18.998	7	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C(CCH)(COO)(H)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C(CCH)(COO)(H)	124.4240	0.000	1	124.4240	0.000	1	127.8190	18.998	7	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	C(CCH)(COO)(H)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	C(CCH)(COO)(H)	124.9300	0.989	2	124.9300	0.977	2	127.8190	18.998	7	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[5]-3:C-3:O-1:	C(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[5]N[5]2)(CCH)(O)	C(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[5]N[5]2)(CCH)(O)	121.5570	0.000	1	121.5570	0.000	1	121.5570	0.000	1	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	128.9660	0.000	1	128.9660	0.000	1	124.8327	2.461	11	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.4270	0.000	1	123.4270	0.000	1	124.8327	2.461	11	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.0160	0.000	1	124.0160	0.000	1	124.8327	2.461	11	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.8240	0.000	1	123.8240	0.000	1	124.8327	2.461	11	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.5760	0.000	1	123.5760	0.000	1	124.8327	2.461	11	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	125.0760	0.000	1	125.0760	0.000	1	124.8327	2.461	11	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.8550	0.746	5	124.8550	0.556	5	124.8327	2.461	11	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	121.6335	0.648	2	121.6335	0.420	2	121.6335	0.420	2	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:S-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.4965	0.764	4	124.4965	0.584	4	124.4965	0.584	4	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	Ga-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CGaCH)(CCH)(H)	C(GaC[6a]Ga)(CCHH)(CCH)(H)	C(CCH)2(H)	C(CGaCH)(CCH)(H)	C(GaC[6a]Ga)(CCHH)(CCH)(H)	C(CCH)2(H)	125.7430	0.000	1	125.7430	0.000	1	125.7430	0.000	1	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CN[5]CH)(CCH)(H)	C(N[5]C[5]2)(CCHH)(CCH)(H)	C(CCH)(CNO)(H)	C(CN[5]CH)(CCH)(H)	C(N[5]C[5]2)(CCHH)(CCH)(H)	C(CCH)(CNO)(H)	125.3490	0.000	1	125.3490	0.000	1	126.4980	2.640	2	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:1:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CN[5]CH)(CCH)(H)	C(N[5]C[5]2)(CCHH)(CCH)(H)	C(CCH)(COO)(H)	C(CN[5]CH)(CCH)(H)	C(N[5]C[5]2)(CCHH)(CCH)(H)	C(CCH)(COO)(H)	127.6470	0.000	1	127.6470	0.000	1	126.4980	2.640	2	125.3486	8.610	31	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:2:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	N[5]-3:C-3:O-2:	C(CC[5a]CH)(CN[5]O)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(N[5]C[5]2)(CCH)(OC)	C(CC[5a]CH)(CN[5]O)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(N[5]C[5]2)(CCH)(OC)	124.8760	0.000	1	124.8760	0.000	1	124.8760	0.000	1	125.3486	7.640	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:O-2:	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CCH)2(OC)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CCH)2(OC)	127.3030	0.000	1	127.3030	0.000	1	127.1515	1.169	4	125.3486	7.640	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:O-2:	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CCH)(COO)(OC)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CCH)(COO)(OC)	128.6030	0.000	1	128.6030	0.000	1	127.1515	1.169	4	125.3486	7.640	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:O-2:	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CCH)(COO)(OC)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CCH)(COO)(OC)	126.3500	0.303	2	126.3500	0.092	2	127.1515	1.169	4	125.3486	7.640	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OP)	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OP)	123.7680	0.000	1	123.7680	0.000	1	123.7680	0.000	1	125.3486	7.640	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:2:	C-4:C-3:H-1:	C[6a]-3:P-4:C-3:H-1:	C-3:C-3:O-2:	C(CC[6a]HP)(CCO)(H)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCH)(H)	C(CCH)(COO)(OPd)	C(CC[6a]HP)(CCO)(H)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCH)(H)	C(CCH)(COO)(OPd)	120.1900	0.000	1	120.1900	0.000	1	120.1900	0.000	1	125.3486	7.640	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:N-3:	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CCH)(COO)(NHS)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CCH)(COO)(NHS)	128.6280	0.000	1	128.6280	0.000	1	128.0075	0.770	2	129.4808	5.032	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:N-3:	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CCH)(COO)(NHS)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(CCH)(COO)(NHS)	127.3870	0.000	1	127.3870	0.000	1	128.0075	0.770	2	129.4808	5.032	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)2	C(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)2	132.6340	0.000	1	132.6340	0.000	1	132.6340	0.000	1	129.4808	5.032	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	N-3:C-3:C-3:	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(NC[6a]H)(CCH)(COO)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(NC[6a]H)(CCH)(COO)	129.2740	0.000	1	129.2740	0.000	1	129.2740	0.000	1	129.4808	5.032	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C-4:C-3:Cl-1:	C(CCCH)(CClC)(H)	C(CN[5]O)(CH3)(CCH)(H)	C(CC[6a]HO)(CCH)(Cl)	C(CCCH)(CClC)(H)	C(CN[5]O)(CH3)(CCH)(H)	C(CC[6a]HO)(CCH)(Cl)	125.8970	0.000	1	125.8970	0.000	1	125.8970	0.000	1	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CC[5]O)(CH3)(CCH)(H)	C(CC3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[5]O)(CH3)(CCH)(H)	C(CC3)(CCH)(H)	124.6945	1.409	13	124.6945	1.984	13	124.6797	1.834	14	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CC[5]O)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[5]O)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	124.4880	0.000	1	124.4880	0.000	1	124.6797	1.834	14	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-3:N-4:C-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CN[5]O)(NH3)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(CCHN)(CCH)(H)	C(CN[5]O)(NH3)(CCH)(H)	C(CC[5]HH)(CCH)(H)	126.5400	0.000	1	126.5400	0.000	1	126.5400	0.000	1	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)(H)	C(CC[3]HO)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)(H)	C(CC[3]HO)(CCH)(H)	124.8690	0.000	1	124.8690	0.000	1	124.8690	0.000	1	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	126.8320	0.000	1	126.8320	0.000	1	126.8320	0.000	1	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CH3)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CH3)(CCH)(H)	124.2640	0.000	1	124.2640	0.000	1	126.5747	10.833	6	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	126.6803	3.882	4	126.6803	15.071	4	126.5747	10.833	6	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CF3)(CCH)(H)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CF3)(CCH)(H)	128.4630	0.000	1	128.4630	0.000	1	126.5747	10.833	6	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HP)(CCH)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(CCH)(H)	C(CHHS)(CCH)(H)	C(CC[6a]HP)(CCH)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(CCH)(H)	C(CHHS)(CCH)(H)	123.2760	0.000	1	123.2760	0.000	1	123.2760	0.000	1	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:1:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	S-4:C-3:H-1:	C(CN[5]CH)(CHS)(H)	C(N[5]C[5]2)(CSiCH)(CCH)(H)	C(SC[6a]OO)(CCH)(H)	C(CN[5]CH)(CHS)(H)	C(N[5]C[5]2)(CSiCH)(CCH)(H)	C(SC[6a]OO)(CCH)(H)	121.9840	0.000	1	121.9840	0.000	1	121.9840	0.000	1	125.1678	4.488	26	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:2:	C-4:C-3:H-1:	C[6]-3:N-4:C-3:H-1:	C-4:C-3:O-2:	C(CC[6]HN)(CCO)(H)	C(C[6]C[6]N[6])(NC[6a]PtH)(CCH)(H)	C(CH3)(CCH)(OPt)	C(CC[6]HN)(CCO)(H)	C(C[6]C[6]N[6])(NC[6a]PtH)(CCH)(H)	C(CH3)(CCH)(OPt)	125.1010	0.000	1	125.1010	0.000	1	125.1010	0.000	1	128.9602	8.125	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:2:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[5]-4:C-3:O-2:	C(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OSi)	C(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OSi)	131.2450	0.025	2	131.2450	0.001	2	131.2450	0.001	2	128.9602	8.125	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:2:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C[5]-4:C-3:O-2:	C(CC[6a]C[6]H)(CC[5]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OSi)	C(CC[6a]C[6]H)(CC[5]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OSi)	130.4640	0.000	1	130.4640	0.000	1	130.4640	0.000	1	128.9602	8.125	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:3:2:	C-4:C-3:H-1:	C[6a]-3:Si-4:C-3:H-1:	Si-4:C-3:O-2:	C(CC[6a]SiH)(CSiO)(H)	C(C[6a]C[6a]2)(SiC3)(CCH)(H)	C(SiC3)(CCH)(OC)	C(CC[6a]SiH)(CSiO)(H)	C(C[6a]C[6a]2)(SiC3)(CCH)(H)	C(SiC3)(CCH)(OC)	126.7460	0.000	1	126.7460	0.000	1	126.7460	0.000	1	128.9602	8.125	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:	B[5]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CB[5]CH)(CCC)(H)	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CH3)2(CCH)	C(CB[5]CH)(CCC)(H)	C(B[5]O[5]2)(CCHH)(CCH)(H)	C(CH3)2(CCH)	128.0590	0.011	2	128.0590	0.000	2	128.0590	0.000	2	127.5736	0.645	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)	C(CC[5a]O)(CCCH)(CCH)(H)	C(CH3)2(CCH)	C(CCCH)(CCC)(H)	C(CC[5a]O)(CCCH)(CCH)(H)	C(CH3)2(CCH)	128.2390	0.000	1	128.2390	0.000	1	128.2390	0.000	1	127.5736	0.645	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CC[5a]CH)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C(CH3)2(CCH)	C(CC[5a]CH)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C(CH3)2(CCH)	127.6725	0.456	2	127.6725	0.208	2	127.6725	0.208	2	127.5736	0.645	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CH3)2(CCH)	C(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CH3)2(CCH)	126.4440	0.000	1	126.4440	0.000	1	126.4440	0.000	1	127.5736	0.645	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:N-4:C-3:H-1:	C-4:C-4:C-3:	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(NCHH)(CCH)(H)	C(CH3)2(CCH)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(NCHH)(CCH)(H)	C(CH3)2(CCH)	126.2780	0.000	1	126.2780	0.000	1	126.7395	0.426	2	127.5736	0.645	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:N-4:C-3:H-1:	C-4:C-4:C-3:	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(NCHH)(CCH)(H)	C(CH3)2(CCH)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(NCHH)(CCH)(H)	C(CH3)2(CCH)	127.2010	0.000	1	127.2010	0.000	1	126.7395	0.426	2	127.5736	0.645	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:1:	4:4:3:	C-4:C-3:H-1:	C[6a]-3:Si-4:C-3:H-1:	Si-4:C-4:C-3:	C(CC[6a]SiH)(CSiC)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(CCH)(H)	C(SiC[6a]CC)(CCHH)(CCH)	C(CC[6a]SiH)(CSiC)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(CCH)(H)	C(SiC[6a]CC)(CCHH)(CCH)	128.5370	0.000	1	128.5370	0.000	1	128.5370	0.000	1	127.5736	0.645	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:2:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	C(C[6a]C[6a]2)(CCH)(H)	126.3340	0.000	1	126.3340	0.000	1	125.4785	1.464	2	125.4785	1.464	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:2:	3:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	C(C[6a]C[6a]2)(CCH)(H)	124.6230	0.000	1	124.6230	0.000	1	125.4785	1.464	2	125.4785	1.464	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:2:	3:3:3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-3:C-3:	C(CC[6a]CO)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C(C[6a]C[6a]2)(CCH)(COO)	C(CC[6a]CO)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C(C[6a]C[6a]2)(CCH)(COO)	129.1790	1.899	2	129.1790	3.607	2	129.1790	3.607	2	129.1790	3.607	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:3:	3:1:1:	C-4:C-3:Br-1:	C[6a]-3:C-4:C-3:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(Br)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C(CBrC)(H)2	C(CC[6a]CC)(CHH)(Br)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C(CBrC)(H)2	128.3530	0.000	1	128.3530	0.000	1	128.3530	0.000	1	126.0327	4.843	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CCH)(H)2	125.7700	0.000	1	125.7700	0.000	1	124.8725	1.611	2	126.0327	4.843	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C(CCH)(H)2	123.9750	0.000	1	123.9750	0.000	1	124.8725	1.611	2	126.0327	4.843	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:3:3:	3:3:3:	C-4:C-3:H-1:	O-3:C-4:C-3:C-3:	O-3:C-3:C-3:	C(CCCO)(CCO)(H)	C(OZn2)(CH3)(CCH)(CCN)	C(OZn2)(CCH)(CCN)	C(CCCO)(CCO)(H)	C(OZn2)(CH3)(CCH)(CCN)	C(OZn2)(CCH)(CCN)	122.7740	0.000	1	122.7740	0.000	1	122.7740	0.000	1	122.7740	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[5a]CC)(CHH)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CCH)(H)2	C(CC[5a]CC)(CHH)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CCH)(H)2	126.3835	0.811	6	126.3835	0.658	6	126.3835	0.658	6	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C(CCH)(H)2	126.1680	0.837	2	126.1680	0.701	2	127.3067	1.513	15	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6,6a]C[6a])(CH3)2(CCH)	C(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6,6a]C[6a])(CH3)2(CCH)	C(CCH)(H)2	127.5330	0.000	1	127.5330	0.000	1	127.3067	1.513	15	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6,6a])(CH3)2(CCH)	C(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6,6a])(CH3)2(CCH)	C(CCH)(H)2	126.6487	0.677	3	126.6487	0.458	3	127.3067	1.513	15	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C(CCH)(H)2	127.0425	0.676	4	127.0425	0.458	4	127.3067	1.513	15	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C(CCH)(H)2	126.8220	0.000	1	126.8220	0.000	1	127.3067	1.513	15	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C(CCH)(H)2	127.8060	0.923	2	127.8060	0.853	2	127.3067	1.513	15	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C(CCH)(H)2	128.6030	0.000	1	128.6030	0.000	1	127.3067	1.513	15	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C(CCH)(H)2	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C(CCH)(H)2	130.5780	0.000	1	130.5780	0.000	1	127.3067	1.513	15	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[6a]C[6]C)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C(CCH)(H)2	C(CC[6a]C[6]C)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C(CCH)(H)2	127.7415	0.200	2	127.7415	0.040	2	127.7415	0.040	2	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[6a]-3:N-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[6a]CN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CH3)(CCH)	C(CCH)(H)2	C(CC[6a]CN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CH3)(CCH)	C(CCH)(H)2	125.0590	0.000	1	125.0590	0.000	1	125.0590	0.000	1	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:1:1:	C-4:C-3:H-1:	N[5a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CN[5a]CC)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CH3)2(CCH)	C(CCH)(H)2	C(CN[5a]CC)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CH3)2(CCH)	C(CCH)(H)2	127.4970	0.000	1	127.4970	0.000	1	127.4970	0.000	1	127.0376	1.387	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-3:	C-3:N-3:H-1:	C(CC[5a]CC)(CHN)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CCH)(NCC)(H)	C(CC[5a]CC)(CHN)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CCH)(NCC)(H)	132.9010	0.000	1	132.9010	0.000	1	132.9010	0.000	1	131.0415	6.915	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-3:	C[5]-3:C-3:H-1:	C(CC[5a]CC)(CC[5]H)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(C[5]C[4,5]N[5])(CCH)(H)	C(CC[5a]CC)(CC[5]H)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(C[5]C[4,5]N[5])(CCH)(H)	129.1820	0.000	1	129.1820	0.000	1	129.1820	0.000	1	131.0415	6.915	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-3:	C[3]-4:C-3:H-1:	C(CC[5a]CC)(CC[3]H)(H)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C(C[3]C[3]2H)(CCH)(H)	C(CC[5a]CC)(CC[3]H)(H)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C(C[3]C[3]2H)(CCH)(H)	126.9730	0.000	1	126.9730	0.000	1	126.9730	0.000	1	129.0108	5.214	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-3:	C[6]-4:C-3:H-1:	C(CC[5a]CC)(CC[6]H)(H)	C(C[5a]C[5a,6]N[5a])(CH3)2(CCH)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C(CC[5a]CC)(CC[6]H)(H)	C(C[5a]C[5a,6]N[5a])(CH3)2(CCH)	C(C[6]C[6,6]C[6]C)(CCH)(H)	132.3630	0.000	1	132.3630	0.000	1	132.3630	0.000	1	129.0108	5.214	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CH3)2(CCH)	C(CC3)(CCH)(H)	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CH3)2(CCH)	C(CC3)(CCH)(H)	126.7680	0.000	1	126.7680	0.000	1	128.5727	2.444	3	129.0108	5.214	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	3:4:4:3:	4:3:1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C(CH3)(CCH)(H)	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C(CH3)(CCH)(H)	129.4750	0.061	2	129.4750	0.004	2	128.5727	2.444	3	129.0108	5.214	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:2:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:O-2:C-3:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(H)	C(CC[6a]HH)(OC[6])(CCH)(H)	C(CCH)(H)2	C(CCHO)(CHH)(H)	C(CC[6a]HH)(OC[6])(CCH)(H)	C(CCH)(H)2	124.3220	0.331	2	124.3220	0.110	2	124.3220	0.110	2	124.3220	0.110	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:2:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:O-2:C-3:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CC[6]HH)(OC[6])(CCH)(H)	C(CCH)2(H)	C(CCHO)(CCH)(H)	C(CC[6]HH)(OC[6])(CCH)(H)	C(CCH)2(H)	126.5630	0.000	1	126.5630	0.000	1	126.5630	0.000	1	126.5630	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:2:3:1:	4:4:3:	C-4:C-3:H-1:	Si-4:O-2:C-3:H-1:	C-4:C-4:C-3:	C(CSiHO)(CCC)(H)	C(SiC[6a]CC)(OB[5])(CCH)(H)	C(CH3)2(CCH)	C(CSiHO)(CCC)(H)	C(SiC[6a]CC)(OB[5])(CCH)(H)	C(CH3)2(CCH)	127.6970	0.000	1	127.6970	0.000	1	127.6970	0.000	1	127.6970	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	2:3:1:	C-4:C-3:Cl-1:	C-4:C-3:H-1:H-1:	I-2:C-3:H-1:	C(CCHH)(CHI)(Cl)	C(CCCH)(CClC)(H)2	C(IC[6a])(CClC)(H)	C(CCHH)(CHI)(Cl)	C(CCCH)(CClC)(H)2	C(IC[6a])(CClC)(H)	131.0690	0.000	1	131.0690	0.000	1	131.0690	0.000	1	131.1465	0.012	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	2:3:1:	C-4:C-3:Cl-1:	C[5]-4:C-3:H-1:H-1:	I-2:C-3:H-1:	C(CC[5]HH)(CHI)(Cl)	C(C[5]C[5]2F)(CClC)(H)2	C(IC[6a])(CClC)(H)	C(CC[5]HH)(CHI)(Cl)	C(C[5]C[5]2F)(CClC)(H)2	C(IC[6a])(CClC)(H)	131.2240	0.000	1	131.2240	0.000	1	131.2240	0.000	1	131.1465	0.012	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	2:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	S-2:C-3:C-3:	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(SC[6a])(CCH)(CNO)	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(SC[6a])(CCH)(CNO)	126.1060	0.000	1	126.1060	0.000	1	126.1060	0.000	1	126.1060	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	2:4:3:	C-4:C-3:Cl-1:	C-4:C-3:H-1:H-1:	I-2:C-4:C-3:	C(CCHH)(CCI)(Cl)	C(CCHH)(CClC)(H)2	C(IC[6a])(CCHH)(CClC)	C(CCHH)(CCI)(Cl)	C(CCHH)(CClC)(H)2	C(IC[6a])(CCHH)(CClC)	132.8510	0.000	1	132.8510	0.000	1	132.8510	0.000	1	131.1770	5.605	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	2:4:3:	C-4:C-3:F-1:	C-4:C-3:H-1:H-1:	Se-2:C-4:C-3:	C(CCHH)(CSeC)(F)	C(CCHH)(CCF)(H)2	C(SeC[6a])(CCHH)(CCF)	C(CCHH)(CSeC)(F)	C(CCHH)(CCF)(H)2	C(SeC[6a])(CCHH)(CCF)	129.5030	0.000	1	129.5030	0.000	1	129.5030	0.000	1	131.1770	5.605	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:Br-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(Br)	C(CN[5]HH)(CBrC)(H)2	C(CBrC)(H)2	C(CCHH)(CHH)(Br)	C(CN[5]HH)(CBrC)(H)2	C(CBrC)(H)2	127.4910	0.000	1	127.4910	0.000	1	127.4910	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:Br-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,5,6]HH)(CHH)(Br)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	C(CBrC)(H)2	C(CC[5,5,6]HH)(CHH)(Br)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	C(CBrC)(H)2	126.1740	0.000	1	126.1740	0.000	1	126.1740	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:Br-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(Br)	C(C[6]C[6]2C)(CBrC)(H)2	C(CBrC)(H)2	C(CC[6]HH)(CHH)(Br)	C(C[6]C[6]2C)(CBrC)(H)2	C(CBrC)(H)2	125.5290	0.000	1	125.5290	0.000	1	125.5290	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:Cl-1:	C-4:C-3:Cl-1:Cl-1:	C-3:Cl-1:Cl-1:	C(CCl2C)(CCl2)(Cl)	C(CCl2C)(CClC)(Cl)2	C(CClC)(Cl)2	C(CCl2C)(CCl2)(Cl)	C(CCl2C)(CClC)(Cl)2	C(CClC)(Cl)2	127.8710	0.703	2	127.8710	0.494	2	127.8710	0.494	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:Cl-1:	C[3x5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[3x5,6]HH)(CHH)(Cl)	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(CClC)(H)2	C(CClC)(H)2	C(CC[3x5,6]HH)(CHH)(Cl)	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(CClC)(H)2	C(CClC)(H)2	125.7200	0.000	1	125.7200	0.000	1	125.7200	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:Cl-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(Cl)	C(C[6]C[6,6a]2O)(CClC)(H)2	C(CClC)(H)2	C(CC[6]HH)(CHH)(Cl)	C(C[6]C[6,6a]2O)(CClC)(H)2	C(CClC)(H)2	126.5670	0.000	1	126.5670	0.000	1	126.5670	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:F-1:	C-4:C-3:H-1:H-1:	C-3:F-1:F-1:	C(CCHH)(CFF)(F)	C(CHHP)(CCF)(H)2	C(CCF)(F)2	C(CCHH)(CFF)(F)	C(CHHP)(CCF)(H)2	C(CCF)(F)2	127.7860	0.000	1	127.7860	0.000	1	127.7860	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:F-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(F)	C(CC[6a]HN)(CCF)(H)2	C(CCF)(H)2	C(CCHH)(CHH)(F)	C(CC[6a]HN)(CCF)(H)2	C(CCF)(H)2	131.7270	0.000	1	131.7270	0.000	1	131.7270	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	B-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CBHH)(CHH)(H)	C(BN[5]2C)(CCH)(H)2	C(CCH)(H)2	C(CBHH)(CHH)(H)	C(BN[5]2C)(CCH)(H)2	C(CCH)(H)2	126.3813	1.249	3	126.3813	1.560	3	126.7726	0.746	8	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	B-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CBHH)(CHH)(H)	C(BN[5]CC)(CCH)(H)2	C(CCH)(H)2	C(CBHH)(CHH)(H)	C(BN[5]CC)(CCH)(H)2	C(CCH)(H)2	127.0074	0.584	5	127.0074	0.341	5	126.7726	0.746	8	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	B[5,5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CB[5,5]HH)(CHH)(H)	C(B[5,5]N[5,5]O[5]2)(CCH)(H)2	C(CCH)(H)2	C(CB[5,5]HH)(CHH)(H)	C(B[5,5]N[5,5]O[5]2)(CCH)(H)2	C(CCH)(H)2	126.7770	0.000	1	126.7770	0.000	1	126.7770	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:F-1:H-1:	C-3:H-1:H-1:	C(CCFH)(CHH)(H)	C(CHHO)(CCH)(F)(H)	C(CCH)(H)2	C(CCFH)(CHH)(H)	C(CHHO)(CCH)(F)(H)	C(CCH)(H)2	124.8650	0.000	1	124.8650	0.000	1	124.8650	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CB[5]CH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CB[5]CH)(CCH)(H)2	C(CCH)(H)2	143.4200	0.000	1	143.4200	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	C(CCH)(H)2	124.5399	1.194	11	124.5399	1.425	11	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	C(CCH)(H)2	126.7512	1.363	13	126.7512	1.857	13	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCCN)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCCN)(CCH)(H)2	C(CCH)(H)2	126.5710	4.209	7	126.5710	17.712	7	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCCO)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCCO)(CCH)(H)2	C(CCH)(H)2	124.3786	0.575	5	124.3786	0.331	5	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	C(CCH)(H)2	127.4630	5.147	33	127.4630	26.490	33	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCHN)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCHN)(CCH)(H)2	C(CCH)(H)2	125.0175	0.898	4	125.0175	0.807	4	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCHO)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCHO)(CCH)(H)2	C(CCH)(H)2	119.0620	4.863	2	119.0620	23.653	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCHS)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCHS)(CCH)(H)2	C(CCH)(H)2	125.0350	0.499	2	125.0350	0.249	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[3]HH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[3]HH)(CCH)(H)2	C(CCH)(H)2	130.9990	7.867	3	130.9990	61.895	3	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[3]HN)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[3]HN)(CCH)(H)2	C(CCH)(H)2	125.0090	0.000	1	125.0090	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[3x6]HN)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[3x6]HN)(CCH)(H)2	C(CCH)(H)2	124.6555	0.094	2	124.6555	0.009	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[4]HH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[4]HH)(CCH)(H)2	C(CCH)(H)2	125.2730	0.000	1	125.2730	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[5,6,6]HH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[5,6,6]HH)(CCH)(H)2	C(CCH)(H)2	125.8995	0.678	2	125.8995	0.460	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[5,6]HH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[5,6]HH)(CCH)(H)2	C(CCH)(H)2	124.5205	0.852	2	124.5205	0.726	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[5]CC)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[5]CC)(CCH)(H)2	C(CCH)(H)2	124.0510	0.000	1	124.0510	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[5]CH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[5]CH)(CCH)(H)2	C(CCH)(H)2	125.3952	0.543	5	125.3952	0.295	5	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[5]HH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[5]HH)(CCH)(H)2	C(CCH)(H)2	124.9087	0.620	6	124.9087	0.384	6	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[5]HO)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[5]HO)(CCH)(H)2	C(CCH)(H)2	123.9247	0.293	3	123.9247	0.086	3	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[5a]CH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[5a]CH)(CCH)(H)2	C(CCH)(H)2	128.7130	0.000	1	128.7130	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[5a]CO)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[5a]CO)(CCH)(H)2	C(CCH)(H)2	124.6190	0.000	1	124.6190	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[5a]HH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[5a]HH)(CCH)(H)2	C(CCH)(H)2	118.0710	0.000	1	118.0710	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6]2O)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6]2O)(CCH)(H)2	C(CCH)(H)2	124.8800	1.054	2	124.8800	1.110	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6]HH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6]HH)(CCH)(H)2	C(CCH)(H)2	127.3331	1.211	8	127.3331	1.466	8	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6]HO)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6]HO)(CCH)(H)2	C(CCH)(H)2	125.6090	0.212	2	125.6090	0.045	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6]N[5]H)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6]N[5]H)(CCH)(H)2	C(CCH)(H)2	124.9567	0.797	3	124.9567	0.636	3	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]2C)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]2C)(CCH)(H)2	C(CCH)(H)2	125.9155	2.061	2	125.9155	4.249	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]2H)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]2H)(CCH)(H)2	C(CCH)(H)2	127.5870	2.063	2	127.5870	4.257	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]2O)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]2O)(CCH)(H)2	C(CCH)(H)2	124.8720	0.000	1	124.8720	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]CC)(CCH)(H)2	C(CCH)(H)2	124.9223	0.909	6	124.9223	0.827	6	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]CH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]CH)(CCH)(H)2	C(CCH)(H)2	125.5750	0.802	2	125.5750	0.643	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]CN)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]CN)(CCH)(H)2	C(CCH)(H)2	124.3950	0.000	1	124.3950	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]CO)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]CO)(CCH)(H)2	C(CCH)(H)2	124.3358	0.291	5	124.3358	0.085	5	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]CS)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]CS)(CCH)(H)2	C(CCH)(H)2	124.4095	0.547	2	124.4095	0.299	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]C[5]C)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]C[5]C)(CCH)(H)2	C(CCH)(H)2	123.5917	0.891	3	123.5917	0.794	3	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]C[6]C)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]C[6]C)(CCH)(H)2	C(CCH)(H)2	124.8695	0.131	4	124.8695	0.017	4	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]C[6]H)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]C[6]H)(CCH)(H)2	C(CCH)(H)2	124.5450	0.000	1	124.5450	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]HN)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]HN)(CCH)(H)2	C(CCH)(H)2	125.5973	0.877	3	125.5973	0.768	3	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CC[6a]HO)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CC[6a]HO)(CCH)(H)2	C(CCH)(H)2	124.9067	0.976	6	124.9067	0.952	6	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CCoCC)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CCoCC)(CCH)(H)2	C(CCH)(H)2	124.2920	0.000	1	124.2920	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CHHN)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CHHN)(CCH)(H)2	C(CCH)(H)2	125.2130	1.429	18	125.2130	2.041	18	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CHHO)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CHHO)(CCH)(H)2	C(CCH)(H)2	126.2675	2.286	8	126.2675	5.227	8	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CHHP)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CHHP)(CCH)(H)2	C(CCH)(H)2	125.9545	0.938	2	125.9545	0.880	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CInHH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CInHH)(CCH)(H)2	C(CCH)(H)2	167.2470	0.000	1	167.2470	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CN[5]HH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CN[5]HH)(CCH)(H)2	C(CCH)(H)2	125.6158	2.043	4	125.6158	4.173	4	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CN[6]HH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CN[6]HH)(CCH)(H)2	C(CCH)(H)2	124.8680	0.000	1	124.8680	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(COOU)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(COOU)(CCH)(H)2	C(CCH)(H)2	125.8720	0.315	2	125.8720	0.099	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CPtHH)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CPtHH)(CCH)(H)2	C(CCH)(H)2	127.9160	0.000	1	127.9160	0.000	1	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(H)	C(CSnHN)(CCH)(H)2	C(CCH)(H)2	C(CCHH)(CHH)(H)	C(CSnHN)(CCH)(H)2	C(CCH)(H)2	124.4430	0.991	2	124.4430	0.983	2	126.0347	19.021	200	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[3,5,5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[3,5,5]HH)(CHH)(H)	C(C[3,5,5]C[3,5]2C[5,5])(CCH)(H)2	C(CCH)(H)2	C(CC[3,5,5]HH)(CHH)(H)	C(C[3,5,5]C[3,5]2C[5,5])(CCH)(H)2	C(CCH)(H)2	125.1315	0.624	2	125.1315	0.390	2	125.1315	0.390	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[3]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[3]HH)(CHH)(H)	C(C[3]C[3]2H)(CCH)(H)2	C(CCH)(H)2	C(CC[3]HH)(CHH)(H)	C(C[3]C[3]2H)(CCH)(H)2	C(CCH)(H)2	129.5280	0.000	1	129.5280	0.000	1	129.5280	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[3x6]HH)(CHH)(H)	C(C[3x6]C[3x6]C[6,6]2)(CCH)(H)2	C(CCH)(H)2	C(CC[3x6]HH)(CHH)(H)	C(C[3x6]C[3x6]C[6,6]2)(CCH)(H)2	C(CCH)(H)2	123.5850	0.000	1	123.5850	0.000	1	123.5850	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[4,5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[4,5,6]HH)(CHH)(H)	C(C[4,5,6]C[4,5,5,6]C[4,5,6]C[5,6])(CCH)(H)2	C(CCH)(H)2	C(CC[4,5,6]HH)(CHH)(H)	C(C[4,5,6]C[4,5,5,6]C[4,5,6]C[5,6])(CCH)(H)2	C(CCH)(H)2	126.3890	0.916	2	126.3890	0.840	2	126.3890	0.840	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[4,5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[4,5]HH)(CHH)(H)	C(C[4,5]C[4,5]C[4]C[5])(CCH)(H)2	C(CCH)(H)2	C(CC[4,5]HH)(CHH)(H)	C(C[4,5]C[4,5]C[4]C[5])(CCH)(H)2	C(CCH)(H)2	125.5900	0.000	1	125.5900	0.000	1	125.5900	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[4,6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[4,6,6]HH)(CHH)(H)	C(C[4,6,6]C[4,6]2C[6,6])(CCH)(H)2	C(CCH)(H)2	C(CC[4,6,6]HH)(CHH)(H)	C(C[4,6,6]C[4,6]2C[6,6])(CCH)(H)2	C(CCH)(H)2	125.4685	1.299	2	125.4685	1.687	2	125.4685	1.687	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[4]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[4]HH)(CHH)(H)	C(C[4]C[4]2C)(CCH)(H)2	C(CCH)(H)2	C(CC[4]HH)(CHH)(H)	C(C[4]C[4]2C)(CCH)(H)2	C(CCH)(H)2	125.9445	0.254	2	125.9445	0.064	2	125.5977	0.393	3	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[4]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[4]HH)(CHH)(H)	C(C[4]C[4]2H)(CCH)(H)2	C(CCH)(H)2	C(CC[4]HH)(CHH)(H)	C(C[4]C[4]2H)(CCH)(H)2	C(CCH)(H)2	124.9040	0.000	1	124.9040	0.000	1	125.5977	0.393	3	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C(CCH)(H)2	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C(CCH)(H)2	124.1328	0.463	4	124.1328	0.215	4	124.5270	0.297	10	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	C(CCH)(H)2	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	C(CCH)(H)2	125.1405	0.281	2	125.1405	0.079	2	124.5270	0.297	10	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C(CCH)(H)2	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C(CCH)(H)2	124.6145	0.425	4	124.6145	0.180	4	124.5270	0.297	10	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	C(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	C(CCH)(H)2	125.0820	0.000	1	125.0820	0.000	1	124.8133	0.695	7	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	C(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	C(CCH)(H)2	124.2200	0.584	2	124.2200	0.341	2	124.8133	0.695	7	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	C(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	C(CCH)(H)2	124.6720	0.000	1	124.6720	0.000	1	124.8133	0.695	7	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	C(CCH)(H)2	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	C(CCH)(H)2	125.1663	1.154	3	125.1663	1.331	3	124.8133	0.695	7	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,6,6]HH)(CHH)(H)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCH)(H)2	C(CCH)(H)2	C(CC[5,6,6]HH)(CHH)(H)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCH)(H)2	C(CCH)(H)2	125.7625	0.496	2	125.7625	0.246	2	125.7625	0.246	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	C(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	C(CCH)(H)2	125.7262	0.490	8	125.7262	0.240	8	125.0297	1.146	27	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	C(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	C(CCH)(H)2	122.0790	0.000	1	122.0790	0.000	1	125.0297	1.146	27	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6,6]C[5,6a]C[6])(CCH)(H)2	C(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6,6]C[5,6a]C[6])(CCH)(H)2	C(CCH)(H)2	124.5570	0.000	1	124.5570	0.000	1	125.0297	1.146	27	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C(CCH)(H)2	124.8918	0.919	5	124.8918	0.845	5	125.0297	1.146	27	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[6]O[5])(CCH)(H)2	C(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[6]O[5])(CCH)(H)2	C(CCH)(H)2	125.9850	0.000	1	125.9850	0.000	1	125.0297	1.146	27	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C(CCH)(H)2	124.9994	1.106	7	124.9994	1.224	7	125.0297	1.146	27	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	C(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	C(CCH)(H)2	124.0770	0.000	1	124.0770	0.000	1	125.0297	1.146	27	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CCH)(H)2	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CCH)(H)2	124.6130	1.033	3	124.6130	1.066	3	125.0297	1.146	27	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:F-1:H-1:	C-3:H-1:H-1:	C(CC[5]FH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(F)(H)	C(CCH)(H)2	C(CC[5]FH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(F)(H)	C(CCH)(H)2	124.7650	0.346	2	124.7650	0.120	2	124.7650	0.120	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[3x5,6]N[5]H)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[3x5,6]N[5]H)(CCH)(H)2	C(CCH)(H)2	124.0920	0.000	1	124.0920	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C(CCH)(H)2	125.1570	0.083	2	125.1570	0.007	2	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5,6]S[5]H)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5,6]S[5]H)(CCH)(H)2	C(CCH)(H)2	124.8155	0.421	2	124.8155	0.177	2	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5]C[5]O)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5]C[5]O)(CCH)(H)2	C(CCH)(H)2	125.2375	0.928	2	125.2375	0.862	2	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5]N[5]C)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5]N[5]C)(CCH)(H)2	C(CCH)(H)2	125.2240	0.000	2	125.2240	0.000	2	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C(CCH)(H)2	124.6573	0.573	3	124.6573	0.329	3	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CCH)(H)2	125.0020	0.000	1	125.0020	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C(CCH)(H)2	124.3830	0.000	1	124.3830	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]O[5]C)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]O[5]C)(CCH)(H)2	C(CCH)(H)2	126.7180	0.000	1	126.7180	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]2O)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]2O)(CCH)(H)2	C(CCH)(H)2	124.9840	1.578	2	124.9840	2.491	2	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,5]H)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,5]H)(CCH)(H)2	C(CCH)(H)2	126.3570	0.000	1	126.3570	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	C(CCH)(H)2	124.1115	0.501	2	124.1115	0.251	2	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(CCH)(H)2	125.3939	1.336	7	125.3939	1.785	7	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C(CCH)(H)2	123.5370	0.513	2	123.5370	0.264	2	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C(CCH)(H)2	125.5170	0.687	2	125.5170	0.472	2	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C(CCH)(H)2	124.8420	0.000	1	124.8420	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]N[5]H)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]N[5]H)(CCH)(H)2	C(CCH)(H)2	123.7520	0.000	1	123.7520	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CCH)(H)2	125.0892	0.866	6	125.0892	0.749	6	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCH)(H)2	126.5280	3.177	5	126.5280	10.091	5	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2N)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2N)(CCH)(H)2	C(CCH)(H)2	123.5850	0.000	1	123.5850	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2O)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2O)(CCH)(H)2	C(CCH)(H)2	125.1060	1.209	4	125.1060	1.463	4	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2Zr)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2Zr)(CCH)(H)2	C(CCH)(H)2	127.1117	1.424	3	127.1117	2.029	3	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CCH)(H)2	124.4817	0.783	3	124.4817	0.614	3	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CCH)(H)2	126.9150	2.598	6	126.9150	6.747	6	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CCH)(H)2	126.1620	0.000	1	126.1620	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CCH)(H)2	126.0080	2.886	5	126.0080	8.330	5	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5a]N[5]2)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5a]N[5]2)(CCH)(H)2	C(CCH)(H)2	126.3120	0.000	1	126.3120	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5a]N[5]S[5])(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5a]N[5]S[5])(CCH)(H)2	C(CCH)(H)2	124.8550	0.000	1	124.8550	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(H)	C(C[5]N[5,5]C[5]H)(CCH)(H)2	C(CCH)(H)2	C(CC[5]HH)(CHH)(H)	C(C[5]N[5,5]C[5]H)(CCH)(H)2	C(CCH)(H)2	125.2920	0.000	1	125.2920	0.000	1	125.4308	2.865	70	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]2O)(CCH)(H)2	C(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]2O)(CCH)(H)2	C(CCH)(H)2	126.1810	0.572	4	126.1810	0.328	4	125.8157	1.974	19	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]C[6,6]C)(CCH)(H)2	C(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]C[6,6]C)(CCH)(H)2	C(CCH)(H)2	125.0700	0.000	2	125.0700	0.000	2	125.8157	1.974	19	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]C[6,6]O)(CCH)(H)2	C(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]C[6,6]O)(CCH)(H)2	C(CCH)(H)2	124.6820	0.000	1	124.6820	0.000	1	125.8157	1.974	19	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[5,6,6]C[6]2)(CCH)(H)2	C(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[5,6,6]C[6]2)(CCH)(H)2	C(CCH)(H)2	125.3800	0.860	2	125.3800	0.739	2	125.8157	1.974	19	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]2H)(CCH)(H)2	C(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]2H)(CCH)(H)2	C(CCH)(H)2	126.4890	2.706	4	126.4890	7.320	4	125.8157	1.974	19	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]2O)(CCH)(H)2	C(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]2O)(CCH)(H)2	C(CCH)(H)2	125.5870	0.448	2	125.5870	0.201	2	125.8157	1.974	19	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	C(CCH)(H)2	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	C(CCH)(H)2	125.7655	1.462	4	125.7655	2.137	4	125.8157	1.974	19	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:F-1:H-1:	C-3:H-1:H-1:	C(CC[6]FH)(CHH)(H)	C(C[6]C[6]2H)(CCH)(F)(H)	C(CCH)(H)2	C(CC[6]FH)(CHH)(H)	C(C[6]C[6]2H)(CCH)(F)(H)	C(CCH)(H)2	122.7665	0.414	2	122.7665	0.171	2	123.2780	0.870	3	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:F-1:H-1:	C-3:H-1:H-1:	C(CC[6]FH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCH)(F)(H)	C(CCH)(H)2	C(CC[6]FH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCH)(F)(H)	C(CCH)(H)2	124.3010	0.000	1	124.3010	0.000	1	123.2780	0.870	3	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:Br-1:Br-1:	C(CC[6]HH)(CBr2)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CCH)(Br)2	C(CC[6]HH)(CBr2)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CCH)(Br)2	127.3160	0.000	1	127.3160	0.000	1	127.3160	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[3x6]C[6]O)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[3x6]C[6]O)(CCH)(H)2	C(CCH)(H)2	131.2200	0.000	1	131.2200	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6]C)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6]C)(CCH)(H)2	C(CCH)(H)2	130.2000	8.241	4	130.2000	67.918	4	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CCH)(H)2	128.4985	3.779	2	128.4985	14.285	2	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6a]C[6])(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6a]C[6])(CCH)(H)2	C(CCH)(H)2	123.9202	0.090	4	123.9202	0.008	4	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]O[6]H)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]O[6]H)(CCH)(H)2	C(CCH)(H)2	124.7270	0.000	1	124.7270	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5]C[6]2)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[5]C[6]2)(CCH)(H)2	C(CCH)(H)2	124.1550	0.000	1	124.1550	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5]C[6]N[6])(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[5]C[6]N[6])(CCH)(H)2	C(CCH)(H)2	128.4865	3.932	2	128.4865	15.462	2	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CCH)(H)2	124.7545	0.722	2	124.7545	0.521	2	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CCH)(H)2	127.3320	0.000	1	127.3320	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]N[6]H)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]N[6]H)(CCH)(H)2	C(CCH)(H)2	125.5420	0.000	1	125.5420	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]N[6]O)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]N[6]O)(CCH)(H)2	C(CCH)(H)2	124.5125	0.042	2	124.5125	0.002	2	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]2C)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]2C)(CCH)(H)2	C(CCH)(H)2	123.7260	0.000	1	123.7260	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]2O)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]2O)(CCH)(H)2	C(CCH)(H)2	124.3710	0.000	1	124.3710	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[5,6]C)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[5,6]C)(CCH)(H)2	C(CCH)(H)2	124.7940	0.000	1	124.7940	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[5]C[6])(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[5]C[6])(CCH)(H)2	C(CCH)(H)2	129.0950	0.000	1	129.0950	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CCH)(H)2	123.9163	0.119	3	123.9163	0.014	3	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(H)2	C(CCH)(H)2	125.3105	0.674	2	125.3105	0.454	2	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	C(CCH)(H)2	124.9460	0.000	1	124.9460	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6a]C[6])(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6a]C[6])(CCH)(H)2	C(CCH)(H)2	124.1070	0.000	1	124.1070	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	C(CCH)(H)2	125.7540	0.000	1	125.7540	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2C)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2C)(CCH)(H)2	C(CCH)(H)2	126.1419	5.140	17	126.1419	26.421	17	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CCH)(H)2	125.9818	3.518	16	125.9818	12.378	16	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2N)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2N)(CCH)(H)2	C(CCH)(H)2	116.2040	0.000	1	116.2040	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2O)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2O)(CCH)(H)2	C(CCH)(H)2	125.8517	2.520	4	125.8517	6.350	4	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2S)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2S)(CCH)(H)2	C(CCH)(H)2	125.1200	0.256	2	125.1200	0.066	2	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]3)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]3)(CCH)(H)2	C(CCH)(H)2	125.1530	0.000	1	125.1530	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]N[6]C)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]N[6]C)(CCH)(H)2	C(CCH)(H)2	124.2820	0.905	3	124.2820	0.819	3	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)2	C(CCH)(H)2	126.1289	2.090	7	126.1289	4.367	7	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]O[6]C)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]O[6]C)(CCH)(H)2	C(CCH)(H)2	124.6640	0.497	4	124.6640	0.247	4	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)2	C(CCH)(H)2	127.6607	4.224	6	127.6607	17.839	6	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]S[6]H)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]S[6]H)(CCH)(H)2	C(CCH)(H)2	125.6400	0.000	1	125.6400	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6a]C[6]2)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]C[6a]C[6]2)(CCH)(H)2	C(CCH)(H)2	124.4000	0.124	2	124.4000	0.015	2	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(H)	C(C[6]S[6]2C)(CCH)(H)2	C(CCH)(H)2	C(CC[6]HH)(CHH)(H)	C(C[6]S[6]2C)(CCH)(H)2	C(CCH)(H)2	124.5960	0.000	1	124.5960	0.000	1	125.8740	13.494	98	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	Ge-4:C-3:H-1:H-1:	C-3:F-1:F-1:	C(CGeHH)(CFF)(H)	C(GeC[6a]3)(CCH)(H)2	C(CCH)(F)2	C(CGeHH)(CFF)(H)	C(GeC[6a]3)(CCH)(H)2	C(CCH)(F)2	125.6330	0.000	1	125.6330	0.000	1	125.6330	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NB[5]HH)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NB[5]HH)(CCH)(H)2	C(CCH)(H)2	123.9320	0.000	1	123.9320	0.000	1	124.7815	38.448	25	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NC3)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NC3)(CCH)(H)2	C(CCH)(H)2	124.9545	16.485	4	124.9545	271.741	4	124.7815	38.448	25	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NCCH)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NCCH)(CCH)(H)2	C(CCH)(H)2	124.8746	2.480	8	124.8746	6.148	8	124.7815	38.448	25	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NCCN)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NCCN)(CCH)(H)2	C(CCH)(H)2	123.7217	0.100	3	123.7217	0.010	3	124.7815	38.448	25	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NCHH)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NCHH)(CCH)(H)2	C(CCH)(H)2	123.2107	1.026	3	123.2107	1.052	3	124.7815	38.448	25	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NH3)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NH3)(CCH)(H)2	C(CCH)(H)2	128.3403	1.803	3	128.3403	3.251	3	124.7815	38.448	25	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NMoCC)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NMoCC)(CCH)(H)2	C(CCH)(H)2	124.6870	0.000	1	124.6870	0.000	1	124.7815	38.448	25	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NReCC)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NReCC)(CCH)(H)2	C(CCH)(H)2	122.5090	0.000	1	122.5090	0.000	1	124.7815	38.448	25	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(H)	C(NRuHH)(CCH)(H)2	C(CCH)(H)2	C(CHHN)(CHH)(H)	C(NRuHH)(CCH)(H)2	C(CCH)(H)2	123.7770	0.000	1	123.7770	0.000	1	124.7815	38.448	25	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[3x6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[3x6]HH)(CHH)(H)	C(N[3x6]C[6,6]3)(CCH)(H)2	C(CCH)(H)2	C(CN[3x6]HH)(CHH)(H)	C(N[3x6]C[6,6]3)(CCH)(H)2	C(CCH)(H)2	123.1540	0.000	1	123.1540	0.000	1	123.1540	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2C)(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2C)(CCH)(H)2	C(CCH)(H)2	121.4430	0.000	1	121.4430	0.000	1	122.3150	1.521	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2C[6])(CCH)(H)2	C(CCH)(H)2	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2C[6])(CCH)(H)2	C(CCH)(H)2	123.1870	0.000	1	123.1870	0.000	1	122.3150	1.521	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	C(CCH)(H)2	122.6220	0.000	1	122.6220	0.000	1	123.0072	1.293	11	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2C)(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2C)(CCH)(H)2	C(CCH)(H)2	121.8640	0.695	4	121.8640	0.483	4	123.0072	1.293	11	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2Cu)(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2Cu)(CCH)(H)2	C(CCH)(H)2	123.6395	0.200	2	123.6395	0.040	2	123.0072	1.293	11	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2H)(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2H)(CCH)(H)2	C(CCH)(H)2	123.6740	1.165	2	123.6740	1.358	2	123.0072	1.293	11	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2N)(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2N)(CCH)(H)2	C(CCH)(H)2	123.8460	0.000	1	123.8460	0.000	1	123.0072	1.293	11	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2Pd)(CCH)(H)2	C(CCH)(H)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2Pd)(CCH)(H)2	C(CCH)(H)2	124.5280	0.000	1	124.5280	0.000	1	123.0072	1.293	11	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PBrCW)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PBrCW)(CCH)(H)2	C(CCH)(H)2	123.0910	0.000	1	123.0910	0.000	1	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PC3)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PC3)(CCH)(H)2	C(CCH)(H)2	130.5437	12.923	3	130.5437	167.003	3	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PCFW)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PCFW)(CCH)(H)2	C(CCH)(H)2	126.3810	0.000	1	126.3810	0.000	1	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PC[3x6]PdC)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PC[3x6]PdC)(CCH)(H)2	C(CCH)(H)2	124.0720	0.000	1	124.0720	0.000	1	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PC[5a]C[5]W)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PC[5a]C[5]W)(CCH)(H)2	C(CCH)(H)2	123.3550	0.000	1	123.3550	0.000	1	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PC[6a]2Cu)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PC[6a]2Cu)(CCH)(H)2	C(CCH)(H)2	121.6470	0.000	1	121.6470	0.000	1	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PC[6a]2Ni)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PC[6a]2Ni)(CCH)(H)2	C(CCH)(H)2	124.2150	0.000	1	124.2150	0.000	1	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PC[6a]2Pt)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PC[6a]2Pt)(CCH)(H)2	C(CCH)(H)2	124.7810	0.707	2	124.7810	0.500	2	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PC[6a]RuC)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PC[6a]RuC)(CCH)(H)2	C(CCH)(H)2	124.8615	0.548	2	124.8615	0.300	2	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PClCW)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PClCW)(CCH)(H)2	C(CCH)(H)2	123.6280	0.000	1	123.6280	0.000	1	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PFeCC)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PFeCC)(CCH)(H)2	C(CCH)(H)2	124.5745	0.503	2	124.5745	0.253	2	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PNiCC)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PNiCC)(CCH)(H)2	C(CCH)(H)2	124.7410	0.038	2	124.7410	0.001	2	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PPtCC)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PPtCC)(CCH)(H)2	C(CCH)(H)2	125.2410	0.124	2	125.2410	0.015	2	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(H)	C(PRhCC)(CCH)(H)2	C(CCH)(H)2	C(CHHP)(CHH)(H)	C(PRhCC)(CCH)(H)2	C(CCH)(H)2	124.7937	1.565	3	124.7937	2.450	3	125.2521	20.657	23	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	P[4]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CP[4]HH)(CHH)(H)	C(P[4]C[6a]C[4]2)(CCH)(H)2	C(CCH)(H)2	C(CP[4]HH)(CHH)(H)	C(P[4]C[6a]C[4]2)(CCH)(H)2	C(CCH)(H)2	125.1800	0.000	1	125.1800	0.000	1	125.1800	0.000	1	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-4:C-3:Cl-1:Cl-1:	C-3:H-1:H-1:	C(CCl2S)(CHH)(H)	C(SC[6a]OO)(CCH)(Cl)2	C(CCH)(H)2	C(CCl2S)(CHH)(H)	C(SC[6a]OO)(CCH)(Cl)2	C(CCH)(H)2	125.2275	0.064	2	125.2275	0.004	2	125.2275	0.004	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(SCOO)(CCH)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(SCOO)(CCH)(H)2	C(CCH)(H)2	126.8230	0.000	1	126.8230	0.000	1	125.3625	4.266	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	S-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CHH)(H)	C(SO3)(CCH)(H)2	C(CCH)(H)2	C(CHHS)(CHH)(H)	C(SO3)(CCH)(H)2	C(CCH)(H)2	123.9020	0.000	1	123.9020	0.000	1	125.3625	4.266	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CSiHH)(CHH)(H)	C(SiC[5]CC)(CCH)(H)2	C(CCH)(H)2	C(CSiHH)(CHH)(H)	C(SiC[5]CC)(CCH)(H)2	C(CCH)(H)2	126.8657	0.716	3	126.8657	0.513	3	126.1456	0.511	9	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CSiHH)(CHH)(H)	C(SiC[5x3,5x5,20x6]CC)(CCH)(H)2	C(CCH)(H)2	C(CSiHH)(CHH)(H)	C(SiC[5x3,5x5,20x6]CC)(CCH)(H)2	C(CCH)(H)2	125.8200	0.000	1	125.8200	0.000	1	126.1456	0.511	9	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CSiHH)(CHH)(H)	C(SiC[6a]2C)(CCH)(H)2	C(CCH)(H)2	C(CSiHH)(CHH)(H)	C(SiC[6a]2C)(CCH)(H)2	C(CCH)(H)2	126.0077	0.409	3	126.0077	0.168	3	126.1456	0.511	9	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CSiHH)(CHH)(H)	C(SiC[6a]3)(CCH)(H)2	C(CCH)(H)2	C(CSiHH)(CHH)(H)	C(SiC[6a]3)(CCH)(H)2	C(CCH)(H)2	125.4700	0.000	1	125.4700	0.000	1	126.1456	0.511	9	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CSiHH)(CHH)(H)	C(SiC[6a]FF)(CCH)(H)2	C(CCH)(H)2	C(CSiHH)(CHH)(H)	C(SiC[6a]FF)(CCH)(H)2	C(CCH)(H)2	125.4000	0.000	1	125.4000	0.000	1	126.1456	0.511	9	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:H-1:	Si[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CSi[6]HH)(CHH)(H)	C(Si[6]Si[6]2C)(CCH)(H)2	C(CCH)(H)2	C(CSi[6]HH)(CHH)(H)	C(Si[6]Si[6]2C)(CCH)(H)2	C(CCH)(H)2	126.1445	0.319	6	126.1445	0.102	6	126.1445	0.102	6	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:I-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(I)	C(CC[6a]CH)(CCI)(H)2	C(CCI)(H)2	C(CCHH)(CHH)(I)	C(CC[6a]CH)(CCI)(H)2	C(CCI)(H)2	126.5480	0.000	1	126.5480	0.000	1	125.4105	2.588	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:I-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(I)	C(CClCH)(CCI)(H)2	C(CCI)(H)2	C(CCHH)(CHH)(I)	C(CClCH)(CCI)(H)2	C(CCI)(H)2	124.2730	0.000	1	124.2730	0.000	1	125.4105	2.588	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(O)	C(CC[6a]C[6]H)(CCO)(H)2	C(CCO)(H)2	C(CCHH)(CHH)(O)	C(CC[6a]C[6]H)(CCO)(H)2	C(CCO)(H)2	116.0350	0.000	1	116.0350	0.000	1	116.0260	0.000	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(O)	C(CC[6a]HH)(CCO)(H)2	C(CCO)(H)2	C(CCHH)(CHH)(O)	C(CC[6a]HH)(CCO)(H)2	C(CCO)(H)2	116.0170	0.000	1	116.0170	0.000	1	116.0260	0.000	2	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:1:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:O-1:O-1:	C(CCHH)(COO)(O)	C(CCHH)(CCO)(H)2	C(CCO)(O)2	C(CCHH)(COO)(O)	C(CCHH)(CCO)(H)2	C(CCO)(O)2	118.2322	2.205	4	118.2322	4.862	4	118.2322	4.862	4	125.5783	13.401	561	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-2:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCH)(CC)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCH)(CC)(H)	123.5340	0.454	3	123.5340	0.206	3	124.0756	1.034	5	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-2:H-1:	C(CCHH)(CCH)(H)	C(CHHP)(CCH)(H)2	C(CCH)(CN)(H)	C(CCHH)(CCH)(H)	C(CHHP)(CCH)(H)2	C(CCH)(CN)(H)	125.7610	0.000	1	125.7610	0.000	1	124.0756	1.034	5	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-2:H-1:	C(CCHH)(CCH)(H)	C(CMoCH)(CCH)(H)2	C(CCH)(CC)(H)	C(CCHH)(CCH)(H)	C(CMoCH)(CCH)(H)2	C(CCH)(CC)(H)	124.0150	0.000	1	124.0150	0.000	1	124.0756	1.034	5	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:	C(CCHH)(CHO)(H)	C(CHHO)(CCH)(H)2	C(CCH)(OC)(H)	C(CCHH)(CHO)(H)	C(CHHO)(CCH)(H)2	C(CCH)(OC)(H)	125.5705	2.473	4	125.5705	6.115	4	125.5705	6.115	4	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(COO)(H)	C(CC[5]CH)(CCH)(H)2	C(CCH)(OC)(O)	C(CCHH)(COO)(H)	C(CC[5]CH)(CCH)(H)2	C(CCH)(OC)(O)	114.0370	0.000	1	114.0370	0.000	1	114.0370	0.000	1	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-2:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CCH)(CC)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CCH)(CC)(H)	124.3530	0.000	1	124.3530	0.000	1	124.3530	0.000	1	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:C-2:H-1:	C(CHHN)(CCH)(H)	C(NC3)(CCH)(H)2	C(CCH)(CH)(H)	C(CHHN)(CCH)(H)	C(NC3)(CCH)(H)2	C(CCH)(CH)(H)	120.3910	0.000	1	120.3910	0.000	1	120.3910	0.000	1	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:O-1:	C-4:C-3:Br-1:H-1:	C-3:O-2:O-1:	C(CBrCH)(COO)(O)	C(CC[6a]BrH)(CCO)(Br)(H)	C(CCO)(OC)(O)	C(CBrCH)(COO)(O)	C(CC[6a]BrH)(CCO)(Br)(H)	C(CCO)(OC)(O)	115.0690	0.000	1	115.0690	0.000	1	115.0690	0.000	1	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:O-1:	C-4:C-3:Cl-1:H-1:	C-3:O-2:O-1:	C(CClCH)(COO)(O)	C(CC[6a]ClH)(CCO)(Cl)(H)	C(CCO)(OC)(O)	C(CClCH)(COO)(O)	C(CC[6a]ClH)(CCO)(Cl)(H)	C(CCO)(OC)(O)	114.4710	0.000	1	114.4710	0.000	1	114.4710	0.000	1	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(COO)(O)	C(CCHN)(CCO)(H)2	C(CCO)(OC)(O)	C(CCHH)(COO)(O)	C(CCHN)(CCO)(H)2	C(CCO)(OC)(O)	117.4770	0.000	1	117.4770	0.000	1	116.6540	0.352	4	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(COO)(O)	C(CC[5a]C[6a]H)(CCO)(H)2	C(CCO)(OC)(O)	C(CCHH)(COO)(O)	C(CC[5a]C[6a]H)(CCO)(H)2	C(CCO)(OC)(O)	116.5480	0.000	1	116.5480	0.000	1	116.6540	0.352	4	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(COO)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(CCO)(OC)(O)	C(CCHH)(COO)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(CCO)(OC)(O)	116.2955	0.333	2	116.2955	0.111	2	116.6540	0.352	4	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:1:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6]HH)(COO)(O)	C(C[6]C[6,6a]C[6,6]H)(CCO)(H)2	C(CCO)(OC)(O)	C(CC[6]HH)(COO)(O)	C(C[6]C[6,6a]C[6,6]H)(CCO)(H)2	C(CCO)(OC)(O)	114.7050	0.000	1	114.7050	0.000	1	114.7050	0.000	1	120.6475	22.506	19	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:2:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:S-2:C-3:	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(CN[5]O)(SC[6a])(CCH)	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(CN[5]O)(SC[6a])(CCH)	128.1030	0.000	1	128.1030	0.000	1	128.1030	0.000	1	128.1030	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:Br-1:	C[6]-4:C-3:H-1:H-1:	C-3:N-3:H-1:	C(CC[6]HH)(CHN)(Br)	C(C[6]C[6]2H)(CBrC)(H)2	C(CBrC)(NCC)(H)	C(CC[6]HH)(CHN)(Br)	C(C[6]C[6]2H)(CBrC)(H)2	C(CBrC)(NCC)(H)	123.0760	0.000	1	123.0760	0.000	1	123.0760	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:Cl-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(Cl)	C(C[5]C[5,6a]C[5]C)(CClC)(H)2	C(CClC)(COO)(H)	C(CC[5]HH)(CCH)(Cl)	C(C[5]C[5,6a]C[5]C)(CClC)(H)2	C(CClC)(COO)(H)	127.6990	0.035	2	127.6990	0.001	2	127.6990	0.001	2	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:F-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(F)	C(C[5]C[5,6a]C[5]C)(CCF)(H)2	C(C[6a]C[6a]2)(CCF)(H)	C(CC[5]HH)(CC[6a]H)(F)	C(C[5]C[5,6a]C[5]C)(CCF)(H)2	C(C[6a]C[6a]2)(CCF)(H)	127.8590	0.000	1	127.8590	0.000	1	127.8590	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:F-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]HH)(CC[6a]H)(F)	C(C[6]C[6,6a]C[6]C)(CCF)(H)2	C(C[6a]C[6a]2)(CCF)(H)	C(CC[6]HH)(CC[6a]H)(F)	C(C[6]C[6,6a]C[6]C)(CCF)(H)2	C(C[6a]C[6a]2)(CCF)(H)	129.0160	0.000	1	129.0160	0.000	1	129.0160	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:Br-1:H-1:	C-3:C-3:H-1:	C(CBrCH)(CCH)(H)	C(CC[6]HN)(CCH)(Br)(H)	C(CN[5a]O)(CCH)(H)	C(CBrCH)(CCH)(H)	C(CC[6]HN)(CCH)(Br)(H)	C(CN[5a]O)(CCH)(H)	123.7610	1.417	2	123.7610	2.008	2	123.7610	2.008	2	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:Cl-1:H-1:	C-3:C-3:H-1:	C(CClCH)(CCH)(H)	C(CCHN)(CCH)(Cl)(H)	C(CCH)(COO)(H)	C(CClCH)(CCH)(H)	C(CCHN)(CCH)(Cl)(H)	C(CCH)(COO)(H)	128.5870	0.000	1	128.5870	0.000	1	125.3330	18.022	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:Cl-1:H-1:	C-3:C-3:H-1:	C(CClCH)(CCH)(H)	C(CCHO)(CCH)(Cl)(H)	C(CCH)(COO)(H)	C(CClCH)(CCH)(H)	C(CCHO)(CCH)(Cl)(H)	C(CCH)(COO)(H)	120.5310	0.000	1	120.5310	0.000	1	125.3330	18.022	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:Cl-1:H-1:	C-3:C-3:H-1:	C(CClCH)(CCH)(H)	C(CC[6a]HN)(CCH)(Cl)(H)	C(CN[5a]O)(CCH)(H)	C(CClCH)(CCH)(H)	C(CC[6a]HN)(CCH)(Cl)(H)	C(CN[5a]O)(CCH)(H)	126.8810	0.000	1	126.8810	0.000	1	125.3330	18.022	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:F-1:H-1:	C-3:C-3:H-1:	C(CCFH)(CCH)(H)	C(CCHH)(CCH)(F)(H)	C(CCH)(CNO)(H)	C(CCFH)(CCH)(H)	C(CCHH)(CCH)(F)(H)	C(CCH)(CNO)(H)	125.6680	0.296	2	125.6680	0.087	2	125.3223	0.402	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:F-1:H-1:	C-3:C-3:H-1:	C(CCFH)(CCH)(H)	C(CC[6a]HN)(CCH)(F)(H)	C(CN[5a]O)(CCH)(H)	C(CCFH)(CCH)(H)	C(CC[6a]HN)(CCH)(F)(H)	C(CN[5a]O)(CCH)(H)	124.6310	0.000	1	124.6310	0.000	1	125.3223	0.402	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	B-3:C-3:H-1:	C(CCHH)(CBH)(H)	C(CCHH)(CCH)(H)2	C(BOO)(CCH)(H)	C(CCHH)(CBH)(H)	C(CCHH)(CCH)(H)2	C(BOO)(CCH)(H)	127.5860	0.000	1	127.5860	0.000	1	127.5860	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:Br-1:	C(CCHH)(CBrC)(H)	C(CN[5]HH)(CCH)(H)2	C(CCH)(CNO)(Br)	C(CCHH)(CBrC)(H)	C(CN[5]HH)(CCH)(H)2	C(CCH)(CNO)(Br)	127.4590	0.000	1	127.4590	0.000	1	127.4590	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:Cl-1:	C(CCHH)(CClC)(H)	C(CN[5]HH)(CCH)(H)2	C(CCH)(CNO)(Cl)	C(CCHH)(CClC)(H)	C(CN[5]HH)(CCH)(H)2	C(CCH)(CNO)(Cl)	127.3290	0.000	1	127.3290	0.000	1	127.3290	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	C(CCH)2(H)	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	C(CCH)2(H)	124.1598	1.692	6	124.1598	2.862	6	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCC)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCC)(CCH)(H)	124.7493	0.930	3	124.7493	0.864	3	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCH)(CCO)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCH)(CCO)(H)	125.7817	0.576	3	125.7817	0.331	3	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCH)(CNO)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCH)(CNO)(H)	128.1180	4.726	2	128.1180	22.338	2	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCH)(COO)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCH)(COO)(H)	125.9350	1.053	9	125.9350	1.108	9	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCH)2(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCH)2(H)	125.3865	1.025	4	125.3865	1.050	4	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5,6]O)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5,6]O)(CCH)(H)	127.5530	1.252	2	127.5530	1.566	2	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]C)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]C)(CCH)(H)	128.3070	4.575	2	128.3070	20.930	2	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCC)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCC)(CCH)(H)	126.0030	0.000	1	126.0030	0.000	1	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCH)(CCO)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCH)(CCO)(H)	124.4970	0.000	1	124.4970	0.000	1	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCH)(COO)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCH)(COO)(H)	125.3603	1.120	3	125.3603	1.255	3	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCH)2(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCH)2(H)	127.4520	0.785	4	127.4520	0.616	4	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(CCH)(CCO)(H)	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(CCH)(CCO)(H)	126.6660	0.000	1	126.6660	0.000	1	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)2	C(CCH)(COO)(H)	C(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)2	C(CCH)(COO)(H)	125.6830	0.000	1	125.6830	0.000	1	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]CO)(CCH)(H)2	C(CCH)2(H)	C(CCHH)(CCH)(H)	C(CC[6a]CO)(CCH)(H)2	C(CCH)2(H)	124.1025	0.870	2	124.1025	0.758	2	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]HH)(CCH)(H)2	C(CCH)2(H)	C(CCHH)(CCH)(H)	C(CC[6a]HH)(CCH)(H)2	C(CCH)2(H)	128.6210	0.000	1	128.6210	0.000	1	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]HO)(CCH)(H)2	C(CCH)(COO)(H)	C(CCHH)(CCH)(H)	C(CC[6a]HO)(CCH)(H)2	C(CCH)(COO)(H)	127.3050	5.402	4	127.3050	29.181	4	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CGaCH)(CCH)(H)2	C(CCH)2(H)	C(CCHH)(CCH)(H)	C(CGaCH)(CCH)(H)2	C(CCH)2(H)	128.9270	0.000	1	128.9270	0.000	1	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCH)(CCO)(H)	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCH)(CCO)(H)	125.5090	0.000	1	125.5090	0.000	1	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCH)(COO)(H)	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCH)(COO)(H)	125.6430	0.000	1	125.6430	0.000	1	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCH)2(H)	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCH)2(H)	125.1210	2.515	3	125.1210	6.327	3	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCH)2(H)	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCH)2(H)	123.2040	8.079	2	123.2040	65.277	2	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(H)	C(CSiCO)(CCH)(H)2	C(CC[6a]O)(CCH)(H)	C(CCHH)(CCH)(H)	C(CSiCO)(CCH)(H)2	C(CC[6a]O)(CCH)(H)	124.7420	0.000	1	124.7420	0.000	1	125.8766	6.249	58	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:I-1:	C(CCHH)(CCI)(H)	C(CC[6a]HH)(CCH)(H)2	C(CCH)(CHN)(I)	C(CCHH)(CCI)(H)	C(CC[6a]HH)(CCH)(H)2	C(CCH)(CHN)(I)	128.9420	0.000	1	128.9420	0.000	1	128.8867	0.183	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:I-1:	C(CCHH)(CCI)(H)	C(CH3)(CCH)(H)2	C(CCH)(CCN)(I)	C(CCHH)(CCI)(H)	C(CH3)(CCH)(H)2	C(CCH)(CCN)(I)	128.4340	0.000	1	128.4340	0.000	1	128.8867	0.183	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:I-1:	C(CCHH)(CCI)(H)	C(CN[5]HH)(CCH)(H)2	C(CCH)(CNO)(I)	C(CCHH)(CCI)(H)	C(CN[5]HH)(CCH)(H)2	C(CCH)(CNO)(I)	129.2840	0.000	1	129.2840	0.000	1	128.8867	0.183	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:N-3:H-1:	C(CCHH)(CHN)(H)	C(CCHH)(CCH)(H)2	C(CCH)(NCC)(H)	C(CCHH)(CHN)(H)	C(CCHH)(CCH)(H)2	C(CCH)(NCC)(H)	125.4200	0.000	3	125.4200	0.000	3	125.9922	1.310	4	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:N-3:H-1:	C(CCHH)(CHN)(H)	C(CCHH)(CCH)(H)2	C(CCH)(NCH)(H)	C(CCHH)(CHN)(H)	C(CCHH)(CCH)(H)2	C(CCH)(NCH)(H)	127.7090	0.000	1	127.7090	0.000	1	125.9922	1.310	4	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[3]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)2	C(CCC)(CCH)(H)	C(CC[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)2	C(CCC)(CCH)(H)	122.2760	0.000	1	122.2760	0.000	1	122.2760	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[4]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[4]HH)(CCH)(H)	C(C[4]C[4,4]C[4]H)(CCH)(H)2	C(CCH)2(H)	C(CC[4]HH)(CCH)(H)	C(C[4]C[4,4]C[4]H)(CCH)(H)2	C(CCH)2(H)	123.7590	1.604	2	123.7590	2.572	2	123.7590	2.572	2	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C(CCH)(COO)(H)	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C(CCH)(COO)(H)	125.5853	1.378	3	125.5853	1.899	3	125.0892	2.250	4	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CCH)(H)2	C(CCH)(COO)(H)	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CCH)(H)2	C(CCH)(COO)(H)	123.6010	0.000	1	123.6010	0.000	1	125.0892	2.250	4	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5,6]HH)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5,6]HH)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.1510	0.000	1	124.1510	0.000	1	124.1510	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(CCH)(COO)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(CCH)(COO)(H)	124.4646	1.432	5	124.4646	2.050	5	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(CCH)2(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(CCH)2(H)	124.5534	0.880	8	124.5534	0.774	8	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C(CCH)2(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C(CCH)2(H)	125.9020	0.000	1	125.9020	0.000	1	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CCH)(CHN)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CCH)(CHN)(H)	123.5685	0.295	2	123.5685	0.087	2	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCH)(COO)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCH)(COO)(H)	123.8280	0.000	1	123.8280	0.000	1	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCH)2(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCH)2(H)	126.2820	0.000	1	126.2820	0.000	1	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Ni)(CCH)(H)2	C(CCH)(CCO)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Ni)(CCH)(H)2	C(CCH)(CCO)(H)	126.3000	0.000	1	126.3000	0.000	1	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2O)(CCH)(H)2	C(CC[6a]O)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2O)(CCH)(H)2	C(CC[6a]O)(CCH)(H)	123.2910	0.000	1	123.2910	0.000	1	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Ru)(CCH)(H)2	C(CCH)(COO)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Ru)(CCH)(H)2	C(CCH)(COO)(H)	124.4560	0.000	1	124.4560	0.000	1	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CCH)(COO)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CCH)(COO)(H)	124.5000	0.000	1	124.5000	0.000	1	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CCH)2(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CCH)2(H)	123.1550	0.000	1	123.1550	0.000	1	124.5044	1.253	23	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5]HH)(CC[5a]H)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[5a]C[5a]S[5a])(CCH)(H)	C(CC[5]HH)(CC[5a]H)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[5a]C[5a]S[5a])(CCH)(H)	125.2770	0.000	1	125.2770	0.000	1	125.2770	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]H)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]H)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.8330	1.720	2	124.8330	2.957	2	123.9117	0.744	12	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.1380	0.387	2	124.1380	0.150	2	123.9117	0.744	12	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]2Ru)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]2Ru)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	123.3910	0.000	1	123.3910	0.000	1	123.9117	0.744	12	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	122.7140	0.000	1	122.7140	0.000	1	123.9117	0.744	12	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	123.2930	0.000	1	123.2930	0.000	1	123.9117	0.744	12	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	123.7850	0.525	4	123.7850	0.275	4	123.9117	0.744	12	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[6a]N[5]O[5])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[6a]N[5]O[5])(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.4600	0.000	1	124.4600	0.000	1	123.9117	0.744	12	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6,6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(CCH)(H)2	C(CCH)(COO)(H)	C(CC[6,6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(CCH)(H)2	C(CCH)(COO)(H)	124.6585	1.487	2	124.6585	2.211	2	124.6675	1.287	4	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6,6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]C[6a])(CCH)(H)2	C(CCH)(COO)(H)	C(CC[6,6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]C[6a])(CCH)(H)2	C(CCH)(COO)(H)	124.6765	1.285	2	124.6765	1.651	2	124.6675	1.287	4	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[5a,6]C[5,6]H)(CCH)(H)2	C(CC[6a]O)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[5a,6]C[5,6]H)(CCH)(H)2	C(CC[6a]O)(CCH)(H)	126.8465	1.206	4	126.8465	1.455	4	126.0465	2.421	6	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CCH)(COO)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(CCH)(COO)(H)	124.6190	0.000	1	124.6190	0.000	1	126.0465	2.421	6	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2O)(CCH)(H)2	C(CCH)2(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2O)(CCH)(H)2	C(CCH)2(H)	124.2740	0.000	1	124.2740	0.000	1	126.0465	2.421	6	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[6]HH)(CC[5]H)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(C[5]C[5]2)(CCH)(H)	C(CC[6]HH)(CC[5]H)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(C[5]C[5]2)(CCH)(H)	130.0930	0.000	1	130.0930	0.000	1	130.0930	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	122.7400	0.000	1	122.7400	0.000	1	123.8660	2.995	7	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	123.3505	0.059	2	123.3505	0.003	2	123.8660	2.995	7	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2N)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2N)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	124.9413	2.403	3	124.9413	5.777	3	123.8660	2.995	7	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2O)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2O)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	122.7970	0.000	1	122.7970	0.000	1	123.8660	2.995	7	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2C)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	122.0940	0.000	1	122.0940	0.000	1	123.4169	2.403	10	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2H)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2H)(CCH)(H)2	C(C[6a]C[6a]2)(CCH)(H)	123.5639	1.569	9	123.5639	2.460	9	123.4169	2.403	10	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHP)(CCH)(H)	C(POOW)(CCH)(H)2	C(CCH)2(H)	C(CHHP)(CCH)(H)	C(POOW)(CCH)(H)2	C(CCH)2(H)	122.1780	1.341	2	122.1780	1.797	2	122.1780	1.797	2	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:F-1:F-1:	C-3:C-3:H-1:	C(CCFF)(CCH)(O)	C(CCFF)(CCO)(F)2	C(CC[6a]O)(CCO)(H)	C(CCFF)(CCH)(O)	C(CCFF)(CCO)(F)2	C(CC[6a]O)(CCO)(H)	118.2330	0.676	2	118.2330	0.457	2	117.7160	1.030	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:F-1:F-1:	C-3:C-3:H-1:	C(CCFF)(CCH)(O)	C(CF3)(CCO)(F)2	C(CCO)(CHN)(H)	C(CCFF)(CCH)(O)	C(CF3)(CCO)(F)2	C(CCO)(CHN)(H)	116.6820	0.000	1	116.6820	0.000	1	117.7160	1.030	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:Br-1:	C(CCHH)(CBrC)(O)	C(CC3)(CCO)(H)2	C(CC[6a]H)(CCO)(Br)	C(CCHH)(CBrC)(O)	C(CC3)(CCO)(H)2	C(CC[6a]H)(CCO)(Br)	117.3890	0.000	1	117.3890	0.000	1	117.6120	1.116	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:Br-1:	C(CCHH)(CBrC)(O)	C(CHHO)(CCO)(H)2	C(CC[6a]C)(CCO)(Br)	C(CCHH)(CBrC)(O)	C(CHHO)(CCO)(H)2	C(CC[6a]C)(CCO)(Br)	117.7235	1.469	2	117.7235	2.157	2	117.6120	1.116	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCCH)(CCO)(H)2	C(CCH)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCCH)(CCO)(H)2	C(CCH)(CCO)(H)	121.7520	0.000	1	121.7520	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCCH)(CCO)(H)2	C(CC[5a]H)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCCH)(CCO)(H)2	C(CC[5a]H)(CCO)(H)	120.6770	0.000	1	120.6770	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CCC)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CCC)(CCO)(H)	121.8110	0.000	1	121.8110	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CCH)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CCH)(CCO)(H)	118.6875	2.971	4	118.6875	8.830	4	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CCO)(CHN)(H)	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CCO)(CHN)(H)	115.9180	0.000	1	115.9180	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[5]H)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[5]H)(CCO)(H)	118.0440	0.000	1	118.0440	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[5a]C[6a])(CCO)(H)	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[5a]C[6a])(CCO)(H)	122.8670	0.000	1	122.8670	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[5a]H)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[5a]H)(CCO)(H)	116.8880	0.000	1	116.8880	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[5a]S)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[5a]S)(CCO)(H)	123.7060	0.000	1	123.7060	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[6]H)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCHH)(CCO)(H)2	C(CC[6]H)(CCO)(H)	115.2090	0.000	1	115.2090	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CCHN)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	C(CCHH)(CCH)(O)	C(CCHN)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	119.6300	0.000	1	119.6300	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CC[5a]CH)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	C(CCHH)(CCH)(O)	C(CC[5a]CH)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	121.4120	0.000	1	121.4120	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CC[6]CH)(CCO)(H)2	C(CCC)(CCO)(H)	C(CCHH)(CCH)(O)	C(CC[6]CH)(CCO)(H)2	C(CCC)(CCO)(H)	115.2470	0.000	1	115.2470	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CC[6a]CH)(CCO)(H)2	C(CCO)(CHO)(H)	C(CCHH)(CCH)(O)	C(CC[6a]CH)(CCO)(H)2	C(CCO)(CHO)(H)	119.6960	0.000	1	119.6960	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CC[6a]C[6]H)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	C(CCHH)(CCH)(O)	C(CC[6a]C[6]H)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	120.2790	0.000	2	120.2790	0.000	2	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CC[6a]HH)(CCO)(H)2	C(CCH)(CCO)(H)	C(CCHH)(CCH)(O)	C(CC[6a]HH)(CCO)(H)2	C(CCH)(CCO)(H)	117.3080	0.089	2	117.3080	0.008	2	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CC[6a]HH)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	C(CCHH)(CCH)(O)	C(CC[6a]HH)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	120.2800	1.697	2	120.2800	2.880	2	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CC[6a]HH)(CCO)(H)2	C(CC[6a]O)(CCO)(H)	C(CCHH)(CCH)(O)	C(CC[6a]HH)(CCO)(H)2	C(CC[6a]O)(CCO)(H)	122.7380	0.000	1	122.7380	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CH3)(CCO)(H)2	C(CCH)(CCO)(H)	C(CCHH)(CCH)(O)	C(CH3)(CCO)(H)2	C(CCH)(CCO)(H)	116.6900	0.000	1	116.6900	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CH3)(CCO)(H)2	C(CCN)(CCO)(H)	C(CCHH)(CCH)(O)	C(CH3)(CCO)(H)2	C(CCN)(CCO)(H)	118.0430	0.000	1	118.0430	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	C(CH3)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	C(CCHH)(CCH)(O)	C(CH3)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	120.6320	0.000	1	120.6320	0.000	1	119.3127	6.450	27	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:N-3:O-1:	C(CCHH)(CNO)(O)	C(CCHN)(CCO)(H)2	C(CCO)(NCH)(O)	C(CCHH)(CNO)(O)	C(CCHN)(CCO)(H)2	C(CCO)(NCH)(O)	118.9430	0.000	1	118.9430	0.000	1	118.9430	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[4]HH)(CCH)(O)	C(C[4]C[4,5]C[4,6]C)(CCO)(H)2	C(CCC)(CCO)(H)	C(CC[4]HH)(CCH)(O)	C(C[4]C[4,5]C[4,6]C)(CCO)(H)2	C(CCC)(CCO)(H)	115.0360	0.000	1	115.0360	0.000	1	115.0360	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:Br-1:	C(CC[5]HH)(CBrC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCH)(CCO)(Br)	C(CC[5]HH)(CBrC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCH)(CCO)(Br)	119.2215	0.457	2	119.2215	0.209	2	119.2215	0.209	2	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CC[6]C)(CCO)(H)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CC[6]C)(CCO)(H)	122.7690	0.000	1	122.7690	0.000	1	118.0851	16.050	8	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]2C)(CCO)(H)2	C(CCC)(CCO)(H)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]2C)(CCO)(H)2	C(CCC)(CCO)(H)	115.5895	0.469	2	115.5895	0.220	2	118.0851	16.050	8	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CBrC)(CCO)(H)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CBrC)(CCO)(H)	119.6770	0.000	1	119.6770	0.000	1	118.0851	16.050	8	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCC)(CCO)(H)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCC)(CCO)(H)	120.5885	0.763	2	120.5885	0.582	2	118.0851	16.050	8	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCO)(CHI)(H)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCO)(CHI)(H)	119.5380	0.000	1	119.5380	0.000	1	118.0851	16.050	8	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCO)(CHO)(H)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCO)(CHO)(H)	110.3410	0.000	1	110.3410	0.000	1	118.0851	16.050	8	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6]HH)(CCH)(O)	C(C[6]C[6]2H)(CCO)(H)2	C(CCC)(CCO)(H)	C(CC[6]HH)(CCH)(O)	C(C[6]C[6]2H)(CCO)(H)2	C(CCC)(CCO)(H)	112.2660	0.000	1	112.2660	0.000	1	117.7763	24.690	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6]HH)(CCH)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	C(CC[6]HH)(CCH)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	120.5315	1.958	2	120.5315	3.834	2	117.7763	24.690	3	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[6]HH)(CC[5]H)(O)	C(C[6]C[6]2H)(CCO)(H)2	C(C[5]C[5]O[5])(CCO)(H)	C(CC[6]HH)(CC[5]H)(O)	C(C[6]C[6]2H)(CCO)(H)2	C(C[5]C[5]O[5])(CCO)(H)	119.1480	0.000	1	119.1480	0.000	1	119.1480	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	N[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CN[5]HH)(CCH)(O)	C(N[5]C[5]2C)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	C(CN[5]HH)(CCH)(O)	C(N[5]C[5]2C)(CCO)(H)2	C(CC[6a]H)(CCO)(H)	114.8430	0.000	1	114.8430	0.000	1	114.8430	0.000	1	123.6160	13.681	205	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:S-2:	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(CCH)(COO)(SC)	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(CCH)(COO)(SC)	122.7410	0.000	1	122.7410	0.000	1	122.7410	0.000	1	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:N-3:S-2:	C(CCHH)(CNS)(H)	C(CH3)(CCH)(H)2	C(CCH)(NHN)(SRu)	C(CCHH)(CNS)(H)	C(CH3)(CCH)(H)2	C(CCH)(NHN)(SRu)	122.3915	0.064	2	122.3915	0.004	2	122.3915	0.004	2	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:O-2:	C(CC[5]HH)(CCO)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CCH)(COO)(OC)	C(CC[5]HH)(CCO)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CCH)(COO)(OC)	130.6740	0.000	1	130.6740	0.000	1	130.6740	0.000	1	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:N-2:	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CCO)(COO)(NN)	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CCO)(COO)(NN)	117.9490	0.000	1	117.9490	0.000	1	120.9045	17.470	2	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:N-2:	C(CCHH)(CCN)(O)	C(CC[6a]HN)(CCO)(H)2	C(CCO)(COO)(NN)	C(CCHH)(CCN)(O)	C(CC[6a]HN)(CCO)(H)2	C(CCO)(COO)(NN)	123.8600	0.000	1	123.8600	0.000	1	120.9045	17.470	2	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:O-2:	C(CCHH)(CCO)(O)	C(CC[6a]CH)(CCO)(H)2	C(CCH)(CCO)(OC)	C(CCHH)(CCO)(O)	C(CC[6a]CH)(CCO)(H)2	C(CCH)(CCO)(OC)	120.0660	0.000	1	120.0660	0.000	1	120.0660	0.000	1	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:N-2:	C(CC[5]HH)(CCN)(O)	C(C[5]C[5,6a]C[5,6]H)(CCO)(H)2	C(CCO)(COO)(NO)	C(CC[5]HH)(CCN)(O)	C(C[5]C[5,6a]C[5,6]H)(CCO)(H)2	C(CCO)(COO)(NO)	118.5760	0.000	1	118.5760	0.000	1	118.5760	0.000	1	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:O-2:	C(CC[5]HH)(CCO)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CCH)(CCO)(OC)	C(CC[5]HH)(CCO)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CCH)(CCO)(OC)	119.3470	0.000	1	119.3470	0.000	1	119.0640	0.165	3	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:O-2:	C(CC[5]HH)(CCO)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCH)(CCO)(OC)	C(CC[5]HH)(CCO)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCH)(CCO)(OC)	118.9225	0.457	2	118.9225	0.209	2	119.0640	0.165	3	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:C-3:N-2:	C(CC[6]HH)(CCN)(O)	C(C[6]C[5a,6]C[6]C)(CCO)(H)2	C(CCO)(COO)(NO)	C(CC[6]HH)(CCN)(O)	C(C[6]C[5a,6]C[6]C)(CCO)(H)2	C(CCO)(COO)(NO)	118.3060	0.146	2	118.3060	0.021	2	118.3060	0.021	2	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:2:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C[5]-3:C-3:O-2:	C(CC[6]HH)(CC[5]O)(O)	C(C[6]C[6,6]C[6]H)(CCO)(H)2	C(C[5]C[5,6,6]C[5])(CCO)(OH)	C(CC[6]HH)(CC[5]O)(O)	C(C[6]C[6,6]C[6]H)(CCO)(H)2	C(C[5]C[5,6,6]C[5])(CCO)(OH)	126.1050	0.000	1	126.1050	0.000	1	126.1050	0.000	1	121.3256	13.494	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CC[6a]O)(CCC)(CCH)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CC[6a]O)(CCC)(CCH)	128.6080	0.000	1	128.6080	0.000	1	126.7442	5.694	6	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCC)(CCH)(COO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCC)(CCH)(COO)	127.1110	0.000	1	127.1110	0.000	1	126.7442	5.694	6	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCH)2(COO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCH)2(COO)	127.5330	0.000	1	127.5330	0.000	1	126.7442	5.694	6	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]C)(CCH)(COO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]C)(CCH)(COO)	127.5170	0.000	1	127.5170	0.000	1	126.7442	5.694	6	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(H)	C(CC[6]HN)(CCH)(H)2	C(CCC)(CCH)(COO)	C(CCHH)(CCC)(H)	C(CC[6]HN)(CCH)(H)2	C(CCC)(CCH)(COO)	121.9800	0.000	1	121.9800	0.000	1	126.7442	5.694	6	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(H)	C(CC[6a]HN)(CCH)(H)2	C(CCH)2(COO)	C(CCHH)(CCC)(H)	C(CC[6a]HN)(CCH)(H)2	C(CCH)2(COO)	127.7160	0.000	1	127.7160	0.000	1	126.7442	5.694	6	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:N-3:	C(CCHH)(CCN)(H)	C(CCHH)(CCH)(H)2	C(CCH)(COO)(NCS)	C(CCHH)(CCN)(H)	C(CCHH)(CCH)(H)2	C(CCH)(COO)(NCS)	128.0310	0.000	1	128.0310	0.000	1	128.0310	0.000	1	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:B-3:C-3:	C(CC[5]HH)(CC[6a]B)(H)	C(C[5]C[5,6a]2C)(CCH)(H)2	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	C(CC[5]HH)(CC[6a]B)(H)	C(C[5]C[5,6a]2C)(CCH)(H)2	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	130.2250	1.928	2	130.2250	3.716	2	130.2250	3.716	2	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[5]HH)(CC[6a]2)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	C(CC[5]HH)(CC[6a]2)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	125.0235	0.811	2	125.0235	0.658	2	125.0235	0.658	2	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6]HH)(CC[6a]2)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	C(CC[6]HH)(CC[6a]2)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	C(C[6a]C[6a]2)2(CCH)	128.3540	0.000	1	128.3540	0.000	1	128.3540	0.000	1	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(O)	C(CH3)(CCO)(H)2	C(CCN)(CCO)(CNO)	C(CCHH)(CCC)(O)	C(CH3)(CCO)(H)2	C(CCN)(CCO)(CNO)	119.3070	0.000	1	119.3070	0.000	1	119.3070	0.000	1	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:N-3:	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CCH)(CCO)(NCS)	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CCH)(CCO)(NCS)	117.5460	0.000	1	117.5460	0.000	1	117.5460	0.000	1	126.0143	15.362	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-3:Br-1:H-1:	C-3:C-4:C-3:	C(CBrCH)(CCC)(H)	C(CH3)(CCH)(Br)(H)	C(CN[5]O)(CH3)(CCH)	C(CBrCH)(CCC)(H)	C(CH3)(CCH)(Br)(H)	C(CN[5]O)(CH3)(CCH)	125.5760	0.000	1	125.5760	0.000	1	125.5760	0.000	1	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]O)(CCHH)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]O)(CCHH)(CCH)	129.1110	0.000	1	129.1110	0.000	1	128.7179	4.056	7	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]O)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]O)(CH3)(CCH)	127.2107	0.989	3	127.2107	0.977	3	128.7179	4.056	7	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[4,5,5,6]HH)(CCH)(H)2	C(CC[4,5]O)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[4,5,5,6]HH)(CCH)(H)2	C(CC[4,5]O)(CH3)(CCH)	130.2510	0.000	1	130.2510	0.000	1	128.7179	4.056	7	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(CC[5]O)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(CC[5]O)(CH3)(CCH)	132.2170	0.000	1	132.2170	0.000	1	128.7179	4.056	7	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[5a]HH)(CCH)(H)2	C(CC[6a]O)(CHHN)(CCH)	C(CCHH)(CCC)(H)	C(CC[5a]HH)(CCH)(H)2	C(CC[6a]O)(CHHN)(CCH)	127.8140	0.000	1	127.8140	0.000	1	128.7179	4.056	7	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(C[5]C[5]2)(CH3)(CCH)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(C[5]C[5]2)(CH3)(CCH)	132.6550	0.000	1	132.6550	0.000	1	132.6550	0.000	1	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:B-4:C-3:	C(CC[5]HH)(CC[6a]B)(H)	C(C[5]C[5,6a]2C)(CCH)(H)2	C(C[6a]C[6a]2)(BC[6a]2C)(CCH)	C(CC[5]HH)(CC[6a]B)(H)	C(C[5]C[5,6a]2C)(CCH)(H)2	C(C[6a]C[6a]2)(BC[6a]2C)(CCH)	124.7065	2.430	2	124.7065	5.906	2	124.7065	5.906	2	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6]HH)(CC[6a]C)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6]HH)(CC[6a]C)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	128.4033	0.442	3	128.4033	0.195	3	128.0068	0.759	4	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C(CC[6]HH)(CC[6a]C)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	C(CC[6]HH)(CC[6a]C)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(C[6a]C[6a]2)(CHHO)(CCH)	126.8170	0.000	1	126.8170	0.000	1	128.0068	0.759	4	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(O)	C(CCHH)(CCO)(H)2	C(CC[5a]H)(CCHH)(CCO)	C(CCHH)(CCC)(O)	C(CCHH)(CCO)(H)2	C(CC[5a]H)(CCHH)(CCO)	117.5670	0.000	1	117.5670	0.000	1	119.9004	1.753	5	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(O)	C(CCHH)(CCO)(H)2	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(CCC)(O)	C(CCHH)(CCO)(H)2	C(CC[6a]H)(CCHH)(CCO)	120.4838	0.262	4	120.4838	0.069	4	119.9004	1.753	5	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	3:4:3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]H)(CH3)(CCO)	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]H)(CH3)(CCO)	118.1140	0.000	1	118.1140	0.000	1	118.1140	0.000	1	125.6339	20.028	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:Br-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(Br)	C(CCHH)(CBrC)(H)2	C(CCHH)(CBrC)(H)	C(CCHH)(CCH)(Br)	C(CCHH)(CBrC)(H)2	C(CCHH)(CBrC)(H)	131.7880	0.000	1	131.7880	0.000	1	128.8755	16.965	2	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:Br-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(Br)	C(CC[5]HH)(CBrC)(H)2	C(CCHH)(CBrC)(H)	C(CCHH)(CCH)(Br)	C(CC[5]HH)(CBrC)(H)2	C(CCHH)(CBrC)(H)	125.9630	0.000	1	125.9630	0.000	1	128.8755	16.965	2	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:C-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(C)	C(CCHH)(CCC)(H)2	C(CHHN)(CCC)(H)	C(CCHH)(CCH)(C)	C(CCHH)(CCC)(H)2	C(CHHN)(CCC)(H)	122.6820	0.000	1	122.6820	0.000	1	122.6820	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:Cl-1:	C-4:C-3:F-1:F-1:	C-4:C-3:H-1:	C(CCFF)(CCH)(Cl)	C(CCFF)(CClC)(F)2	C(CCHH)(CClC)(H)	C(CCFF)(CCH)(Cl)	C(CCFF)(CClC)(F)2	C(CCHH)(CClC)(H)	122.1790	0.000	1	122.1790	0.000	1	122.1790	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:Cl-1:	C[6]-4:C-3:F-1:F-1:	C-4:C-3:H-1:	C(CC[6]FF)(CCH)(Cl)	C(C[6]C[6]2H)(CClC)(F)2	C(CCHH)(CClC)(H)	C(CC[6]FF)(CCH)(Cl)	C(C[6]C[6]2H)(CClC)(F)2	C(CCHH)(CClC)(H)	123.3450	0.000	1	123.3450	0.000	1	123.3450	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:F-1:	C-4:C-3:F-1:F-1:	C-4:C-3:F-1:	C(CCFF)(CCF)(F)	C(CCFF)(CCF)(F)2	C(CF3)(CCF)(F)	C(CCFF)(CCF)(F)	C(CCFF)(CCF)(F)2	C(CF3)(CCF)(F)	125.9740	0.000	1	125.9740	0.000	1	125.9740	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:F-1:	C-4:C-3:F-1:F-1:	C-4:C-3:H-1:	C(CCFF)(CCH)(F)	C(CCFF)(CCF)(F)2	C(CCHH)(CCF)(H)	C(CCFF)(CCH)(F)	C(CCFF)(CCF)(F)2	C(CCHH)(CCF)(H)	125.9473	0.248	3	125.9473	0.062	3	126.3978	0.853	4	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:F-1:	C-4:C-3:F-1:F-1:	C-4:C-3:H-1:	C(CCFF)(CCH)(F)	C(CF3)(CCF)(F)2	C(CIrHH)(CCF)(H)	C(CCFF)(CCH)(F)	C(CF3)(CCF)(F)2	C(CIrHH)(CCF)(H)	127.7490	0.000	1	127.7490	0.000	1	126.3978	0.853	4	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:F-1:	C[6]-4:C-3:F-1:F-1:	C-4:C-3:H-1:	C(CC[6]FF)(CCH)(F)	C(C[6]C[6]2H)(CCF)(F)2	C(CCHH)(CCF)(H)	C(CC[6]FF)(CCH)(F)	C(C[6]C[6]2H)(CCF)(F)2	C(CCHH)(CCF)(H)	127.0460	0.000	1	127.0460	0.000	1	127.0460	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	B-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CBHH)(CCH)(H)	C(BC[6a]3)(CCH)(H)2	C(CBHH)(CCH)(H)	C(CBHH)(CCH)(H)	C(BC[6a]3)(CCH)(H)2	C(CBHH)(CCH)(H)	126.2250	0.000	1	126.2250	0.000	1	126.2250	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:F-1:H-1:	C-4:C-3:H-1:	C(CCFH)(CCH)(H)	C(CHHO)(CCH)(F)(H)	C(CCFH)(CCH)(H)	C(CCFH)(CCH)(H)	C(CHHO)(CCH)(F)(H)	C(CCFH)(CCH)(H)	123.5335	1.453	2	123.5335	2.112	2	123.5335	2.112	2	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	B-4:C-3:H-1:	C(CCHH)(CBH)(H)	C(CCHH)(CCH)(H)2	C(BC[6a]N[6]C)(CCH)(H)	C(CCHH)(CBH)(H)	C(CCHH)(CCH)(H)2	C(BC[6a]N[6]C)(CCH)(H)	126.5390	0.000	1	126.5390	0.000	1	126.5390	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:Br-1:	C(CCHH)(CBrC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(Br)	C(CCHH)(CBrC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(Br)	128.3130	0.000	1	128.3130	0.000	1	126.0515	10.229	2	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:Br-1:	C(CCHH)(CBrC)(H)	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CCH)(Br)	C(CCHH)(CBrC)(H)	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CCH)(Br)	123.7900	0.000	1	123.7900	0.000	1	126.0515	10.229	2	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C(CCHH)(CClC)(H)	C(CCHH)(CCH)(H)2	C(CCFF)(CCH)(Cl)	C(CCHH)(CClC)(H)	C(CCHH)(CCH)(H)2	C(CCFF)(CCH)(Cl)	127.6130	0.000	1	127.6130	0.000	1	127.9205	0.189	2	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C(CCHH)(CClC)(H)	C(CCHH)(CCH)(H)2	C(CC[6]FF)(CCH)(Cl)	C(CCHH)(CClC)(H)	C(CCHH)(CCH)(H)2	C(CC[6]FF)(CCH)(Cl)	128.2280	0.000	1	128.2280	0.000	1	127.9205	0.189	2	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:F-1:	C(CCHH)(CCF)(H)	C(CCHH)(CCH)(H)2	C(CCFF)(CCH)(F)	C(CCHH)(CCF)(H)	C(CCHH)(CCH)(H)2	C(CCFF)(CCH)(F)	125.4043	0.296	3	125.4043	0.088	3	125.7010	0.411	4	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:F-1:	C(CCHH)(CCF)(H)	C(CCHH)(CCH)(H)2	C(CC[6]FF)(CCH)(F)	C(CCHH)(CCF)(H)	C(CCHH)(CCH)(H)2	C(CC[6]FF)(CCH)(F)	126.5910	0.000	1	126.5910	0.000	1	125.7010	0.411	4	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CBrCH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CBrCH)(CCH)(H)2	C(CCHH)(CCH)(H)	113.6490	16.678	2	113.6490	278.150	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CBrCH)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CBrCH)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	125.9473	0.260	3	125.9473	0.067	3	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	C(CCHO)(CCH)(H)	125.5182	1.046	4	125.5182	1.094	4	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	126.2915	1.584	6	126.2915	2.510	6	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCCH)(CCH)(H)	125.9460	0.000	1	125.9460	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CCH)(H)	126.9170	5.626	5	126.9170	31.654	5	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CC[4]HO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CC[4]HO)(CCH)(H)	126.1870	0.000	1	126.1870	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	C(CH3)(CCH)(H)	128.6840	0.000	1	128.6840	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCCO)(CCH)(H)2	C(CC3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCO)(CCH)(H)2	C(CC3)(CCH)(H)	123.4210	0.000	1	123.4210	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCFF)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCFF)(CCH)(H)2	C(CCHH)(CCH)(H)	126.9120	0.000	1	126.9120	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCCN)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCCN)(CCH)(H)	129.3510	0.000	1	129.3510	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)	125.6850	3.116	95	125.6850	9.712	95	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHN)(CCH)(H)	127.0637	1.183	6	127.0637	1.399	6	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHO)(CCH)(H)	125.6476	1.827	12	125.6476	3.337	12	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHS)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCHS)(CCH)(H)	124.1700	0.441	2	124.1700	0.195	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[3]HO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[3]HO)(CCH)(H)	124.6300	0.000	1	124.6300	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	125.5472	1.097	11	125.5472	1.203	11	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5]HO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[5]HO)(CCH)(H)	125.4845	0.029	2	125.4845	0.001	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	153.0930	0.000	1	153.0930	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]CH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]CH)(CCH)(H)	125.4683	2.642	3	125.4683	6.980	3	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	126.3605	0.892	6	126.3605	0.796	6	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CGeCH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CGeCH)(CCH)(H)	125.2120	0.000	1	125.2120	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CH3)(CCH)(H)	127.6333	5.766	6	127.6333	33.251	6	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CHHN)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CHHN)(CCH)(H)	126.5451	0.945	7	126.5451	0.893	7	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CHHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CHHO)(CCH)(H)	126.1287	1.287	4	126.1287	1.656	4	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CRuCH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CRuCH)(CCH)(H)	125.6775	0.549	8	125.6775	0.302	8	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CCHH)(CCH)(H)	126.7095	1.701	4	126.7095	2.894	4	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CC[6a]CH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CC[6a]CH)(CCH)(H)	129.8990	0.000	1	129.8990	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CH3)(CCH)(H)	124.9860	0.000	1	124.9860	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CHHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	C(CHHO)(CCH)(H)	122.7700	0.000	1	122.7700	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CCH)(H)	125.3608	1.738	13	125.3608	3.020	13	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CCHO)(CCH)(H)	123.1544	2.736	8	123.1544	7.486	8	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	125.1730	0.000	1	125.1730	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CC[5]HO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CC[5]HO)(CCH)(H)	123.7580	0.519	2	123.7580	0.269	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CH3)(CCH)(H)	126.2360	0.000	1	126.2360	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CHHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	C(CHHO)(CCH)(H)	122.3140	0.000	1	122.3140	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	125.7285	0.378	2	125.7285	0.143	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[4]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[4]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	125.7240	1.130	2	125.7240	1.277	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5,6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5,6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	124.7460	1.394	2	124.7460	1.944	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5,6]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5,6]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	123.4300	0.000	1	123.4300	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5]BrH)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5]BrH)(CCH)(H)2	C(CCHO)(CCH)(H)	123.9510	0.864	3	123.9510	0.747	3	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5]BrH)(CCH)(H)2	C(CHHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5]BrH)(CCH)(H)2	C(CHHO)(CCH)(H)	124.3130	0.008	2	124.3130	0.000	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5]CC)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5]CC)(CCH)(H)2	C(CCHH)(CCH)(H)	124.9922	0.520	5	124.9922	0.271	5	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)2	C(CCHH)(CCH)(H)	127.1070	2.205	2	127.1070	4.861	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	125.2725	1.212	4	125.2725	1.469	4	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	129.1230	0.000	1	129.1230	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5a]HH)(CCH)(H)2	C(CC[5a]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5a]HH)(CCH)(H)2	C(CC[5a]HH)(CCH)(H)	124.0950	0.000	1	124.0950	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[5a]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5a]HO)(CCH)(H)2	C(CCHH)(CCH)(H)	128.2200	0.000	1	128.2200	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6,6]HO)(CCH)(H)2	C(CC[3x6]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6,6]HO)(CCH)(H)2	C(CC[3x6]HH)(CCH)(H)	123.7362	2.033	5	123.7362	4.133	5	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	126.4292	1.921	8	126.4292	3.689	8	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(CCHO)(CCH)(H)	127.1380	0.000	1	127.1380	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	124.2540	3.922	2	124.2540	15.379	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]3)(CCH)(H)2	C(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]3)(CCH)(H)2	C(CH3)(CCH)(H)	123.8320	0.000	1	123.8320	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)2	C(CCHH)(CCH)(H)	126.4707	3.060	3	126.4707	9.364	3	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]CN)(CCH)(H)2	C(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]CN)(CCH)(H)2	C(CH3)(CCH)(H)	126.6200	0.000	1	126.6200	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]HN)(CCH)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]HN)(CCH)(H)2	C(CCCH)(CCH)(H)	125.6700	0.000	1	125.6700	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CC[6a]HO)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]HO)(CCH)(H)2	C(CCHO)(CCH)(H)	123.4787	0.275	3	123.4787	0.076	3	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CCo2C)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCo2C)(CCH)(H)2	C(CCHH)(CCH)(H)	126.2880	0.000	1	126.2880	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CF3)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CF3)(CCH)(H)2	C(CCHH)(CCH)(H)	123.3710	0.000	1	123.3710	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCHH)(CCH)(H)	107.5270	0.000	1	107.5270	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CCHO)(CCH)(H)	127.7330	0.000	1	127.7330	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CC[6a]C[5]H)(CCH)(H)	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CC[6a]C[5]H)(CCH)(H)	125.6100	0.781	2	125.6100	0.609	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CH3)(CCH)(H)	117.3070	0.000	1	117.3070	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CHHN)(CCH)(H)	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CHHN)(CCH)(H)	128.1955	0.293	2	128.1955	0.086	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CHHS)(CCH)(H)	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	C(CHHS)(CCH)(H)	123.0830	3.971	2	123.0830	15.770	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCHH)(CCH)(H)	124.2727	2.933	3	124.2727	8.605	3	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCHN)(CCH)(H)	123.9160	0.000	1	123.9160	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CCHO)(CCH)(H)	124.9430	0.000	1	124.9430	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CC[6]HO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CC[6]HO)(CCH)(H)	119.7290	0.000	1	119.7290	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	C(CC[6a]HH)(CCH)(H)	125.8800	0.694	2	125.8800	0.482	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CCCH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CCCH)(CCH)(H)	127.1195	2.856	2	127.1195	8.157	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CCHH)(CCH)(H)	126.0833	1.360	15	126.0833	1.849	15	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CCHN)(CCH)(H)	125.6280	0.000	1	125.6280	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CC[5]CH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CC[5]CH)(CCH)(H)	126.7382	0.844	4	126.7382	0.712	4	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	125.9425	1.201	2	125.9425	1.443	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CHHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	C(CHHO)(CCH)(H)	126.4863	2.143	3	126.4863	4.593	3	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHHS)(CCH)(H)2	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHHS)(CCH)(H)2	C(CCHO)(CCH)(H)	125.5400	0.042	2	125.5400	0.002	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CHSS)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CHSS)(CCH)(H)2	C(CCHH)(CCH)(H)	121.6920	0.000	1	121.6920	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CN[4]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CN[4]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	122.5265	0.757	2	122.5265	0.574	2	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CN[6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CN[6]HH)(CCH)(H)2	C(CCHH)(CCH)(H)	130.3810	0.000	1	130.3810	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(H)	C(CPtCH)(CCH)(H)2	C(CPtCH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CPtCH)(CCH)(H)2	C(CPtCH)(CCH)(H)	130.1750	0.000	1	130.1750	0.000	1	125.6007	11.491	328	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:H-1:O-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)(O)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)(O)	C(CCHH)(CCH)(H)	123.4410	0.000	1	123.4410	0.000	1	123.4410	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[3x6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[3x6]HH)(CCH)(H)	C(C[3x6]C[5,6,6]C[6,6]2)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[3x6]HH)(CCH)(H)	C(C[3x6]C[5,6,6]C[6,6]2)(CCH)(H)2	C(CCHH)(CCH)(H)	122.6180	0.010	4	122.6180	0.000	4	123.6434	5.257	5	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[3x6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[3x6]HH)(CCH)(H)	C(C[3x6]C[6,6]3)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[3x6]HH)(CCH)(H)	C(C[3x6]C[6,6]3)(CCH)(H)2	C(CCHH)(CCH)(H)	127.7450	0.000	1	127.7450	0.000	1	123.6434	5.257	5	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[4]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[4]HH)(CCH)(H)	C(C[4]C[6a]N[4]2)(CCH)(H)2	C(CSi[4]HH)(CCH)(H)	C(CC[4]HH)(CCH)(H)	C(C[4]C[6a]N[4]2)(CCH)(H)2	C(CSi[4]HH)(CCH)(H)	136.1600	0.000	1	136.1600	0.000	1	136.1600	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[4]-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[4]HH)(CC[6]H)(H)	C(C[4]C[4,6]C[4]H)(CCH)(H)2	C(C[6]C[4,6]C[6]C)(CCH)(H)	C(CC[4]HH)(CC[6]H)(H)	C(C[4]C[4,6]C[4]H)(CCH)(H)2	C(C[6]C[4,6]C[6]C)(CCH)(H)	130.8040	0.000	1	130.8040	0.000	1	130.8040	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5,6]HH)(CCH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C(CH3)(CCH)(H)	C(CC[5,6]HH)(CCH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C(CH3)(CCH)(H)	121.8475	1.613	2	121.8475	2.601	2	122.5323	2.708	3	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5,6]HH)(CCH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CCH)(H)	C(CC[5,6]HH)(CCH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CC[5,6]HH)(CCH)(H)	123.9020	0.000	1	123.9020	0.000	1	122.5323	2.708	3	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,5,6]O[5]H)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,5,6]O[5]H)(CCH)(H)2	C(CCHH)(CCH)(H)	124.2050	0.000	1	124.2050	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,5]C[5]C)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,5]C[5]C)(CCH)(H)2	C(CCHH)(CCH)(H)	124.2530	0.000	1	124.2530	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]2Fe)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]2Fe)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	125.5422	0.306	4	125.5422	0.093	4	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	127.4740	0.000	1	127.4740	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C(CCHH)(CCH)(H)	123.5020	0.000	1	123.5020	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C(CCHH)(CCH)(H)	126.9595	0.190	2	126.9595	0.036	2	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	132.2640	0.479	2	132.2640	0.230	2	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CCHH)(CCH)(H)	125.7305	1.755	10	125.7305	3.078	10	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CHHN)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CHHN)(CCH)(H)	125.2400	0.000	1	125.2400	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	123.8715	0.336	4	123.8715	0.113	4	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCHH)(CCH)(H)	126.2023	1.433	4	126.2023	2.054	4	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CC[5]CH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CC[5]CH)(CCH)(H)	132.1565	1.087	2	132.1565	1.181	2	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CH3)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CH3)(CCH)(H)	125.7220	0.000	1	125.7220	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Ni)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Ni)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	125.1680	0.325	4	125.1680	0.106	4	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Zr)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Zr)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	124.1875	0.418	2	124.1875	0.175	2	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C(CCHH)(CCH)(H)	123.9870	0.000	1	123.9870	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CCHN)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C(CCHN)(CCH)(H)	128.3890	0.000	1	128.3890	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CCCO)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CCCO)(CCH)(H)	124.6870	0.000	1	124.6870	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CH3)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CH3)(CCH)(H)	126.8760	0.000	1	126.8760	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CCHH)(CCH)(H)	125.4960	1.488	4	125.4960	2.214	4	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CC[5a]CH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CC[5a]CH)(CCH)(H)	125.9710	0.000	1	125.9710	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]O)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]O)(CCH)(H)2	C(CCHH)(CCH)(H)	127.0820	0.008	2	127.0820	0.000	2	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(H)	C(C[5]C[6a]C[5]O[5])(CCH)(H)2	C(CH3)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[6a]C[5]O[5])(CCH)(H)2	C(CH3)(CCH)(H)	127.7990	0.000	1	127.7990	0.000	1	126.0736	5.143	52	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:Cl-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]ClH)(CC[6]H)(H)	C(C[6]C[6,6]C[6]H)(CCH)(Cl)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	C(CC[6]ClH)(CC[6]H)(H)	C(C[6]C[6,6]C[6]H)(CCH)(Cl)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	128.3590	0.000	1	128.3590	0.000	1	128.3590	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]C)(CCH)(H)2	C(CC[5]HH)(CCH)(H)	129.6820	0.000	1	129.6820	0.000	1	129.9484	66.870	14	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	132.2665	0.456	2	132.2665	0.208	2	129.9484	66.870	14	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CCCO)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CCCO)(CCH)(H)	124.4120	0.000	1	124.4120	0.000	1	129.9484	66.870	14	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2C)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	126.2430	0.000	1	126.2430	0.000	1	129.9484	66.870	14	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CCHH)(CCH)(H)	138.2245	21.334	2	138.2245	455.145	2	129.9484	66.870	14	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	126.6120	0.000	1	126.6120	0.000	1	129.9484	66.870	14	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)2	C(CC[6]HH)(CCH)(H)	136.3885	0.180	2	136.3885	0.033	2	129.9484	66.870	14	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6]C)(CCH)(H)2	C(CC3)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6]C)(CCH)(H)2	C(CC3)(CCH)(H)	123.6743	1.377	3	123.6743	1.897	3	129.9484	66.870	14	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)2	C(CHHO)(CCH)(H)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)2	C(CHHO)(CCH)(H)	127.5470	0.000	1	127.5470	0.000	1	129.9484	66.870	14	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(NC3)(CCH)(H)2	C(CH3)(CCH)(H)	C(CHHN)(CCH)(H)	C(NC3)(CCH)(H)2	C(CH3)(CCH)(H)	115.9406	3.496	5	115.9406	12.220	5	118.6021	28.857	7	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CCH)(H)	C(NOsHH)(CCH)(H)2	C(COsCC)(CCH)(H)	C(CHHN)(CCH)(H)	C(NOsHH)(CCH)(H)2	C(COsCC)(CCH)(H)	125.2560	0.544	2	125.2560	0.296	2	118.6021	28.857	7	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHP)(CCH)(H)	C(PC[6a]2Co)(CCH)(H)2	C(CCoHP)(CCH)(H)	C(CHHP)(CCH)(H)	C(PC[6a]2Co)(CCH)(H)2	C(CCoHP)(CCH)(H)	126.2850	0.000	1	126.2850	0.000	1	126.2850	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	P[6]-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CP[6]HH)(CC[6]H)(H)	C(P[6]C[6,6]O[6]W)(CCH)(H)2	C(C[6]P[5,5,6]C[6]H)(CCH)(H)	C(CP[6]HH)(CC[6]H)(H)	C(P[6]C[6,6]O[6]W)(CCH)(H)2	C(C[6]P[5,5,6]C[6]H)(CCH)(H)	130.0780	0.000	1	130.0780	0.000	1	130.0780	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHS)(CCH)(H)	C(SO3)(CCH)(H)2	C(CC[6a]HP)(CCH)(H)	C(CHHS)(CCH)(H)	C(SO3)(CCH)(H)2	C(CC[6a]HP)(CCH)(H)	121.3050	0.000	1	121.3050	0.000	1	121.3050	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CSiHH)(CCH)(H)	C(SiC[3x3,4,3x5,14x6]CC)(CCH)(H)2	C(CSiHH)(CCH)(H)	C(CSiHH)(CCH)(H)	C(SiC[3x3,4,3x5,14x6]CC)(CCH)(H)2	C(CSiHH)(CCH)(H)	124.7080	0.000	1	124.7080	0.000	1	125.1528	1.717	6	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CSiHH)(CCH)(H)	C(SiC[5]CC)(CCH)(H)2	C(CSiHH)(CCH)(H)	C(CSiHH)(CCH)(H)	C(SiC[5]CC)(CCH)(H)2	C(CSiHH)(CCH)(H)	125.7533	1.019	4	125.7533	1.038	4	125.1528	1.717	6	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CSiHH)(CCH)(H)	C(SiC[5]CC)(CCH)(H)2	C(CSiTiH)(CCH)(H)	C(CSiHH)(CCH)(H)	C(SiC[5]CC)(CCH)(H)2	C(CSiTiH)(CCH)(H)	123.1960	0.000	1	123.1960	0.000	1	125.1528	1.717	6	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:1:	C-4:C-3:H-1:	Si[4]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CSi[4]HH)(CCH)(H)	C(Si[4]N[4]2N)(CCH)(H)2	C(CC[4]HH)(CCH)(H)	C(CSi[4]HH)(CCH)(H)	C(Si[4]N[4]2N)(CCH)(H)2	C(CC[4]HH)(CCH)(H)	132.0730	0.000	1	132.0730	0.000	1	132.0730	0.000	1	125.7012	13.704	446	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-3:F-1:F-1:	C-4:C-3:O-2:	C(CCFF)(CCO)(H)	C(CCFF)(CCH)(F)2	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(H)	C(CCFF)(CCH)(F)2	C(CCFF)(CCH)(OC)	127.9615	0.342	4	127.9615	0.117	4	127.9615	0.117	4	124.9248	13.372	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	C(CH3)(CCH)(CN)	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	C(CH3)(CCH)(CN)	126.0860	0.000	1	126.0860	0.000	1	126.0860	0.000	1	124.9248	13.372	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(H)	C(CH3)(CCH)(H)2	C(CCHH)(CCH)(NC)	C(CCHH)(CCN)(H)	C(CH3)(CCH)(H)2	C(CCHH)(CCH)(NC)	125.8705	1.401	2	125.8705	1.962	2	125.8705	1.962	2	124.9248	13.372	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)(H)	C(CCHH)(CCH)(H)2	C(CCFF)(CCH)(OC)	C(CCHH)(CCO)(H)	C(CCHH)(CCH)(H)2	C(CCFF)(CCH)(OC)	124.3370	0.000	1	124.3370	0.000	1	125.9220	2.056	3	124.9248	13.372	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(OC)	C(CCHH)(CCO)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(OC)	126.3000	0.000	1	126.3000	0.000	1	125.9220	2.056	3	124.9248	13.372	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CCH)(OC)	C(CCHH)(CCO)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CCH)(OC)	127.1290	0.000	1	127.1290	0.000	1	125.9220	2.056	3	124.9248	13.372	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	P-4:C-3:C-2:	C(CCHH)(CCP)(H)	C(CH3)(CCH)(H)2	C(PC[6a]3)(CCH)(COs)	C(CCHH)(CCP)(H)	C(CH3)(CCH)(H)2	C(PC[6a]3)(CCH)(COs)	125.1390	0.000	1	125.1390	0.000	1	125.1390	0.000	1	124.9248	13.372	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CC[5]HH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]CH)(CCH)(OSi)	C(CC[5]HH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]CH)(CCH)(OSi)	129.2490	0.000	1	129.2490	0.000	1	129.2490	0.000	1	124.9248	13.372	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(NO)	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(NO)	120.6950	0.000	1	120.6950	0.000	1	119.2425	1.083	4	124.9248	13.372	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:2:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CC[6]HH)(CCO)(NO)	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(H)2	C(CC[6]HH)(CCO)(NO)	118.7583	0.467	3	118.7583	0.218	3	119.2425	1.083	4	124.9248	13.372	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:F-1:	C-4:C-3:H-1:H-1:	C-4:Se-3:C-3:	C(CCHH)(CSeC)(F)	C(CCHH)(CCF)(H)2	C(CCHH)(SeCC)(CCF)	C(CCHH)(CSeC)(F)	C(CCHH)(CCF)(H)2	C(CCHH)(SeCC)(CCF)	133.8590	0.000	1	133.8590	0.000	1	133.8590	0.000	1	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:Br-1:H-1:	C-4:C-3:C-3:	C(CBrCH)(CCC)(H)	C(CBrCH)(CCH)(Br)(H)	C(CCHH)(CCH)(COO)	C(CBrCH)(CCC)(H)	C(CBrCH)(CCH)(Br)(H)	C(CCHH)(CCH)(COO)	123.8610	0.000	1	123.8610	0.000	1	123.8610	0.000	1	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCC)(CCH)	126.8440	0.000	1	126.8440	0.000	1	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(CHO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(CHO)	130.6240	2.394	4	130.6240	5.734	4	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(COO)	130.8870	1.972	3	130.8870	3.890	3	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)2	128.9220	0.000	1	128.9220	0.000	1	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHO)(CCH)(COO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHO)(CCH)(COO)	129.1645	0.035	2	129.1645	0.001	2	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHS)(CCH)(COO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHS)(CCH)(COO)	127.9550	0.000	1	127.9550	0.000	1	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]CH)(CCH)(COO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]CH)(CCH)(COO)	126.6560	0.000	1	126.6560	0.000	1	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CH3)(CCH)(CCO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CH3)(CCH)(CCO)	130.8415	1.081	2	130.8415	1.169	2	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CH3)(CCH)(COO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CH3)(CCH)(COO)	128.9138	2.784	5	128.9138	7.751	5	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CHHO)(CCH)(CCO)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CHHO)(CCH)(CCO)	127.3590	0.000	1	127.3590	0.000	1	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CH3)(CCH)(CCO)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CH3)(CCH)(CCO)	127.2535	0.183	2	127.2535	0.034	2	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CH3)(CCH)(CNO)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CH3)(CCH)(CNO)	127.0460	0.000	1	127.0460	0.000	1	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CH3)(CCH)2	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CH3)(CCH)2	128.8300	0.761	4	128.8300	0.579	4	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	C(CH3)(CCH)2	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	C(CH3)(CCH)2	128.9880	0.000	1	128.9880	0.000	1	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(H)	C(CH3)(CCH)(H)2	C(CH3)(CCH)(CHN)	C(CCHH)(CCC)(H)	C(CH3)(CCH)(H)2	C(CH3)(CCH)(CHN)	127.9390	0.701	2	127.9390	0.492	2	129.0069	3.791	31	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C(CCHH)(CCN)(H)	C(CC[6a]CH)(CCH)(H)2	C(CCHH)(CCH)(NOO)	C(CCHH)(CCN)(H)	C(CC[6a]CH)(CCH)(H)2	C(CCHH)(CCH)(NOO)	123.3910	0.000	1	123.3910	0.000	1	123.3910	0.000	1	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C(CH3)(CCH)(CHO)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C(CH3)(CCH)(CHO)	126.3625	0.433	2	126.3625	0.188	2	126.3625	0.188	2	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C(CC[6a]CH)(CCH)(CHO)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C(CC[6a]CH)(CCH)(CHO)	126.7250	0.000	1	126.7250	0.000	1	126.1580	0.643	2	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CCC)(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CCC)(CCH)	125.5910	0.000	1	125.5910	0.000	1	126.1580	0.643	2	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-3:C-3:	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5,5]C[5]H)(CCH)(H)2	C(C[5]C[5]2H)(CCH)(CHO)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5,5]C[5]H)(CCH)(H)2	C(C[5]C[5]2H)(CCH)(CHO)	129.3465	3.672	2	129.3465	13.484	2	129.3465	13.484	2	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CH3)(CCH)2	C(CC[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CH3)(CCH)2	116.7870	0.000	1	116.7870	0.000	1	126.2510	31.038	6	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CCHH)(CCH)(COO)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CCHH)(CCH)(COO)	123.3270	0.000	1	123.3270	0.000	1	126.2510	31.038	6	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CH3)(CCH)2	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(CH3)(CCH)2	128.1535	1.191	2	128.1535	1.420	2	126.2510	31.038	6	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	C(CC[6a]HN)(CCH)(COO)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	C(CC[6a]HN)(CCH)(COO)	130.5425	3.403	2	130.5425	11.582	2	126.2510	31.038	6	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:H-1:	S-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CHHS)(CCC)(H)	C(SC[5a]OO)(CCH)(H)2	C(CH3)(CCH)2	C(CHHS)(CCC)(H)	C(SC[5a]OO)(CCH)(H)2	C(CH3)(CCH)2	126.9790	0.084	4	126.9790	0.007	4	126.9790	0.007	4	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	C(CC[5,5,6]CH)(CCO)(H)2	C(CC[5,6]HH)(CCC)(CCO)	C(CCHH)(CCC)(O)	C(CC[5,5,6]CH)(CCO)(H)2	C(CC[5,6]HH)(CCC)(CCO)	121.2065	0.284	2	121.2065	0.080	2	119.0462	2.779	15	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	C(CC[5,5,6]CH)(CCO)(H)2	C(CC[5]HH)(CCC)(CCO)	C(CCHH)(CCC)(O)	C(CC[5,5,6]CH)(CCO)(H)2	C(CC[5]HH)(CCC)(CCO)	120.0427	0.574	3	120.0427	0.329	3	119.0462	2.779	15	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	C(CC[5,5]CH)(CCO)(H)2	C(CC[5,5,6]HH)(CCC)(CCO)	C(CCHH)(CCC)(O)	C(CC[5,5]CH)(CCO)(H)2	C(CC[5,5,6]HH)(CCC)(CCO)	117.3105	1.224	2	117.3105	1.498	2	119.0462	2.779	15	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	C(CC[5,6]CH)(CCO)(H)2	C(CC[5,6]HH)(CCC)(CCO)	C(CCHH)(CCC)(O)	C(CC[5,6]CH)(CCO)(H)2	C(CC[5,6]HH)(CCC)(CCO)	116.3770	0.000	1	116.3770	0.000	1	119.0462	2.779	15	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	C(CCHH)(CCC)(CCO)	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	C(CCHH)(CCC)(CCO)	118.3270	0.000	1	118.3270	0.000	1	119.0462	2.779	15	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	C(CC[5,5,6]HH)(CCC)(CCO)	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	C(CC[5,5,6]HH)(CCC)(CCO)	118.9340	0.000	1	118.9340	0.000	1	119.0462	2.779	15	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	C(CC[5]HH)(CCC)(CCO)	C(CCHH)(CCC)(O)	C(CC[5]CH)(CCO)(H)2	C(CC[5]HH)(CCC)(CCO)	118.0183	1.366	3	118.0183	1.866	3	119.0462	2.779	15	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	C(CC[5]HH)(CCO)(H)2	C(CCHH)(CCH)(CCO)	C(CCHH)(CCC)(O)	C(CC[5]HH)(CCO)(H)2	C(CCHH)(CCH)(CCO)	120.4190	0.000	2	120.4190	0.000	2	119.0462	2.779	15	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	P-4:C-3:C-3:	C(CCHH)(CCP)(O)	C(CC[6a]HH)(CCO)(H)2	C(PC[6a]2O)(CC[6a]C)(CCO)	C(CCHH)(CCP)(O)	C(CC[6a]HH)(CCO)(H)2	C(PC[6a]2O)(CC[6a]C)(CCO)	119.1010	0.000	1	119.1010	0.000	1	119.1010	0.000	1	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CF3)(CCH)(CCO)	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CF3)(CCH)(CCO)	119.2490	0.000	1	119.2490	0.000	1	121.1633	2.753	3	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CH3)(CCH)(CCO)	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CH3)(CCH)(CCO)	122.1205	0.091	2	122.1205	0.008	2	121.1633	2.753	3	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:3:3:	C-4:C-3:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[6]HH)(CCC)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CH3)(CCH)(CCO)	C(CC[6]HH)(CCC)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CH3)(CCH)(CCO)	117.4590	0.000	1	117.4590	0.000	1	117.4590	0.000	1	125.6460	23.410	70	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	B-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CBHH)(CCC)(H)	C(BC[6a]2O)(CCH)(H)2	C(CHHP)(CH3)(CCH)	C(CBHH)(CCC)(H)	C(BC[6a]2O)(CCH)(H)2	C(CHHP)(CH3)(CCH)	127.2940	0.000	1	127.2940	0.000	1	127.2940	0.000	1	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CH3)(CCH)	127.0345	1.125	8	127.0345	1.265	8	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CHHO)(CCH)	C(CCHH)(CCC)(H)	C(CC3)(CCH)(H)2	C(CCHH)(CHHO)(CCH)	126.8440	1.171	3	126.8440	1.372	3	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC3)(CCH)(H)2	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC3)(CCH)(H)2	C(CCHO)(CH3)(CCH)	129.4610	0.000	1	129.4610	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	127.2800	2.056	2	127.2800	4.228	2	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	C(CH3)2(CCH)	127.1880	0.953	6	127.1880	0.909	6	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCCO)(CCH)(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CCCO)(CCH)(H)2	C(CH3)2(CCH)	127.1680	0.000	2	127.1680	0.000	2	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC3)2(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC3)2(CCH)	133.2400	0.000	1	133.2400	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(CCH)	122.5190	0.000	1	122.5190	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHO)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHO)(CCH)	126.4700	0.000	1	126.4700	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CH3)(CCH)	127.9280	0.000	1	127.9280	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CC3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CC3)(CCH)	125.3520	0.000	1	125.3520	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	128.1387	1.095	36	128.1387	1.199	36	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CCHO)(CH3)(CCH)	126.6747	1.191	3	126.6747	1.418	3	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[5]HH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[5]HH)(CH3)(CCH)	128.2536	0.919	7	128.2536	0.845	7	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6]HH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6]HH)(CH3)(CCH)	128.4463	1.308	3	128.4463	1.712	3	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6]HO)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6]HO)(CH3)(CCH)	126.9030	0.000	1	126.9030	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CC[6a]HH)(CH3)(CCH)	130.1725	1.603	2	130.1725	2.570	2	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CH3)2(CCH)	128.1438	1.353	47	128.1438	1.831	47	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CHHN)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CHHN)(CH3)(CCH)	127.0960	0.065	2	127.0960	0.004	2	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CHHO)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	C(CHHO)(CH3)(CCH)	127.8225	0.987	4	127.8225	0.974	4	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CCHH)(CH3)(CCH)	126.5110	0.000	1	126.5110	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CC[5]HH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CC[5]HH)(CH3)(CCH)	128.4115	0.945	2	128.4115	0.894	2	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	C(CH3)2(CCH)	126.9970	0.000	1	126.9970	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[3,5]HH)(CCH)(H)2	C(CC[6]HH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[3,5]HH)(CCH)(H)2	C(CC[6]HH)(CH3)(CCH)	127.6445	0.675	4	127.6445	0.455	4	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[3]CC)(CCH)(H)2	C(CCHH)(CHHO)(CCH)	C(CCHH)(CCC)(H)	C(CC[3]CC)(CCH)(H)2	C(CCHH)(CHHO)(CCH)	127.6885	0.002	2	127.6885	0.000	2	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[3]CC)(CCH)(H)2	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[3]CC)(CCH)(H)2	C(CCHO)(CH3)(CCH)	130.3880	0.000	1	130.3880	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CBrHH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CBrHH)(CH3)(CCH)	126.1830	0.235	2	126.1830	0.055	2	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CF3)(CCH)	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CF3)(CCH)	127.6210	0.000	1	127.6210	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	127.9680	0.413	18	127.9680	0.170	18	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CHHO)(CCH)	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHH)(CHHO)(CCH)	128.7370	0.042	2	128.7370	0.002	2	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CCHO)(CH3)(CCH)	127.4593	0.662	12	127.4593	0.438	12	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CC[5a]HH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CC[5a]HH)(CH3)(CCH)	127.2620	0.000	1	127.2620	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CC[6a]HH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	C(CC[6a]HH)(CH3)(CCH)	126.9380	0.608	2	126.9380	0.370	2	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[5,6]HH)(CCH)(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CC[5,6]HH)(CCH)(H)2	C(CH3)2(CCH)	128.2520	0.000	1	128.2520	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	127.4243	0.918	4	127.4243	0.844	4	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	C(CH3)2(CCH)	127.6665	1.721	4	127.6665	2.963	4	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	128.3093	1.255	22	128.3093	1.574	22	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	C(CH3)2(CCH)	127.6946	0.861	26	127.6946	0.742	26	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[6a]2C)(CCH)(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CC[6a]2C)(CCH)(H)2	C(CH3)2(CCH)	129.0810	0.000	1	129.0810	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	C(CH3)2(CCH)	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	C(CH3)2(CCH)	126.7840	0.000	1	126.7840	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(H)	C(CHHO)(CCH)(H)2	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(H)	C(CHHO)(CCH)(H)2	C(CCHO)(CH3)(CCH)	127.5400	0.000	1	127.5400	0.000	1	127.8777	1.557	241	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	N-4:C-4:C-3:	C(CCHH)(CCN)(H)	C(CCHH)(CCH)(H)2	C(NLi2H)(CC3)(CCH)	C(CCHH)(CCN)(H)	C(CCHH)(CCH)(H)2	C(NLi2H)(CC3)(CCH)	123.8880	0.000	1	123.8880	0.000	1	123.8880	0.000	1	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C(CCHH)(CCP)(H)	C(CC[6a]HH)(CCH)(H)2	C(PC[6a]2S)(CCHH)(CCH)	C(CCHH)(CCP)(H)	C(CC[6a]HH)(CCH)(H)2	C(PC[6a]2S)(CCHH)(CCH)	126.7800	0.000	1	126.7800	0.000	1	126.7800	0.000	1	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	S-4:C-4:C-3:	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(SC[6a]OO)(CCCH)(CCH)	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	C(SC[6a]OO)(CCCH)(CCH)	126.2130	0.000	1	126.2130	0.000	1	125.8457	0.274	9	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	S-4:C-4:C-3:	C(CCHH)(CCS)(H)	C(CCHO)(CCH)(H)2	C(SC[6a]OO)(CCCH)(CCH)	C(CCHH)(CCS)(H)	C(CCHO)(CCH)(H)2	C(SC[6a]OO)(CCCH)(CCH)	125.7998	0.540	8	125.7998	0.292	8	125.8457	0.274	9	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	Si-4:C-4:C-3:	C(CCHH)(CSiC)(H)	C(CC[6a]CO)(CCH)(H)2	C(SiC[6a]CC)(CH3)(CCH)	C(CCHH)(CSiC)(H)	C(CC[6a]CO)(CCH)(H)2	C(SiC[6a]CC)(CH3)(CCH)	126.6630	0.177	2	126.6630	0.031	2	126.6630	0.031	2	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[3,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[3,6]HH)(CCC)(H)	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C(CH3)2(CCH)	C(CC[3,6]HH)(CCC)(H)	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	C(CH3)2(CCH)	127.4665	1.139	2	127.4665	1.298	2	127.4665	1.298	2	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[3]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[3]HH)(CCC)(H)	C(C[3]C[3]2H)(CCH)(H)2	C(CCHO)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)	C(C[3]C[3]2H)(CCH)(H)2	C(CCHO)(CH3)(CCH)	126.5100	0.000	1	126.5100	0.000	1	126.5100	0.000	1	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[3x6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[3x6]HH)(CCC)(H)	C(C[3x6]C[6,6]3)(CCH)(H)2	C(CH3)2(CCH)	C(CC[3x6]HH)(CCC)(H)	C(C[3x6]C[6,6]3)(CCH)(H)2	C(CH3)2(CCH)	126.8654	0.688	11	126.8654	0.473	11	126.8654	0.473	11	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5,5,6]HH)(CCC)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C(CH3)2(CCH)	C(CC[5,5,6]HH)(CCC)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C(CH3)2(CCH)	126.8350	0.000	1	126.8350	0.000	1	126.8350	0.000	1	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5,5]HH)(CCC)(H)	C(C[5,5]C[5,5]C[5]2)(CCH)(H)2	C(CH3)2(CCH)	C(CC[5,5]HH)(CCC)(H)	C(C[5,5]C[5,5]C[5]2)(CCH)(H)2	C(CH3)2(CCH)	128.0300	0.000	1	128.0300	0.000	1	128.0300	0.000	1	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(CCH)(H)2	C(CH3)2(CCH)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(CCH)(H)2	C(CH3)2(CCH)	127.1620	0.000	1	127.1620	0.000	1	126.8999	0.740	8	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C(CH3)2(CCH)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C(CH3)2(CCH)	126.8624	0.922	7	126.8624	0.850	7	126.8999	0.740	8	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5,6]HH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C(CH3)2(CCH)	C(CC[5,6]HH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C(CH3)2(CCH)	127.6670	0.000	1	127.6670	0.000	1	127.1963	0.318	3	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5,6]HH)(CCC)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CH3)2(CCH)	C(CC[5,6]HH)(CCC)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C(CH3)2(CCH)	126.9610	0.552	2	126.9610	0.304	2	127.1963	0.318	3	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C(CCCH)(CCHH)(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C(CCCH)(CCHH)(CCH)	125.6580	0.000	1	125.6580	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C(CH3)2(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C(CH3)2(CCH)	128.9730	0.345	3	128.9730	0.119	3	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CH3)2(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CH3)2(CCH)	126.7160	0.000	1	126.7160	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C(CH3)2(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C(CH3)2(CCH)	127.1330	0.000	1	127.1330	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CCHH)(CH3)(CCH)	129.2476	1.037	5	129.2476	1.075	5	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CC[5]HH)(CH3)(CCH)	132.9370	0.000	1	132.9370	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CH3)2(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C(CH3)2(CCH)	127.1180	0.000	1	127.1180	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	C(CC[5]HH)(CH3)(CCH)	125.9215	1.669	2	125.9215	2.787	2	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCHH)(CH3)(CCH)	128.3220	0.000	1	128.3220	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCHO)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CCHO)(CH3)(CCH)	127.4260	0.000	1	127.4260	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CH3)2(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(CH3)2(CCH)	127.3990	0.000	1	127.3990	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2O)(CCH)(H)2	C(CH3)2(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2O)(CCH)(H)2	C(CH3)2(CCH)	126.9150	0.000	1	126.9150	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CCHH)(CH3)(CCH)	129.4440	0.000	1	129.4440	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CH3)2(CCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C(CH3)2(CCH)	126.8100	0.000	1	126.8100	0.000	1	128.1370	3.235	21	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(C[5]C[5]2H)(CH3)(CCH)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(C[5]C[5]2H)(CH3)(CCH)	126.6345	0.530	2	126.6345	0.281	2	128.6148	9.445	4	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(C[5]C[5]2H)(CHHO)(CCH)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(C[5]C[5]2H)(CHHO)(CCH)	133.0820	0.000	1	133.0820	0.000	1	128.6148	9.445	4	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(C[5]C[5]O[5]H)(CH3)(CCH)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C(C[5]C[5]O[5]H)(CH3)(CCH)	128.1080	0.000	1	128.1080	0.000	1	128.6148	9.445	4	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C(CC[5]HH)(CC[5]2)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	C(C[5]C[5]2Fe)2(CCH)	C(CC[5]HH)(CC[5]2)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	C(C[5]C[5]2Fe)2(CCH)	131.0350	0.000	1	131.0350	0.000	1	131.0350	0.000	1	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6,6]HH)(CCC)(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6,6]HH)(CCC)(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	C(CCHH)(CH3)(CCH)	127.4820	0.000	1	127.4820	0.000	1	127.2952	1.280	25	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6,6]HH)(CCC)(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	C(CH3)2(CCH)	C(CC[6,6]HH)(CCC)(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	C(CH3)2(CCH)	127.2874	1.155	24	127.2874	1.335	24	127.2952	1.280	25	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CH3)2(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	C(CH3)2(CCH)	128.5783	0.109	3	128.5783	0.012	3	127.7018	0.951	60	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CH3)2(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	C(CH3)2(CCH)	127.4753	0.172	4	127.4753	0.030	4	127.7018	0.951	60	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]C[6,6]C)(CCH)(H)2	C(CH3)2(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]C[6,6]C)(CCH)(H)2	C(CH3)2(CCH)	127.4780	0.559	2	127.4780	0.312	2	127.7018	0.951	60	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	C(CH3)2(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	C(CH3)2(CCH)	128.5450	0.000	1	128.5450	0.000	1	127.7018	0.951	60	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2C)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2C)(CCH)(H)2	C(CCHH)(CH3)(CCH)	124.3980	0.000	1	124.3980	0.000	1	127.7018	0.951	60	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2C)(CCH)(H)2	C(CH3)2(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2C)(CCH)(H)2	C(CH3)2(CCH)	127.4761	0.902	15	127.4761	0.814	15	127.7018	0.951	60	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CCHH)(CH3)(CCH)	128.0555	1.156	6	128.0555	1.336	6	127.7018	0.951	60	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CH3)2(CCH)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CCH)(H)2	C(CH3)2(CCH)	127.7891	0.895	28	127.7891	0.801	28	127.7018	0.951	60	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C-4:C-3:	C(CC[6]HH)(CC[6]C)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(C[6]C[6]O[6]H)(CH3)(CCH)	C(CC[6]HH)(CC[6]C)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	C(C[6]C[6]O[6]H)(CH3)(CCH)	130.8670	0.000	1	130.8670	0.000	1	130.8670	0.000	1	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)(CCC)(H)	C(NCCH)(CCH)(H)2	C(CH3)2(CCH)	C(CHHN)(CCC)(H)	C(NCCH)(CCH)(H)2	C(CH3)2(CCH)	125.2350	0.000	1	125.2350	0.000	1	127.2750	5.462	3	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)(CCC)(H)	C(NCHH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CHHN)(CCC)(H)	C(NCHH)(CCH)(H)2	C(CCHH)(CH3)(CCH)	129.8250	0.000	1	129.8250	0.000	1	127.2750	5.462	3	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)(CCC)(H)	C(NH3)(CCH)(H)2	C(CH3)2(CCH)	C(CHHN)(CCC)(H)	C(NH3)(CCH)(H)2	C(CH3)2(CCH)	126.7650	0.000	1	126.7650	0.000	1	127.2750	5.462	3	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CN[6]HH)(CCC)(H)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	C(CH3)2(CCH)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	C(CH3)2(CCH)	127.2270	0.000	1	127.2270	0.000	1	127.1193	0.094	3	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2C)(CCH)(H)2	C(CH3)2(CCH)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2C)(CCH)(H)2	C(CH3)2(CCH)	127.3570	0.000	1	127.3570	0.000	1	127.1193	0.094	3	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2N)(CCH)(H)2	C(CH3)2(CCH)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2N)(CCH)(H)2	C(CH3)2(CCH)	126.7740	0.000	1	126.7740	0.000	1	127.1193	0.094	3	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:1:1:	4:4:3:	C-4:C-3:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(O)	C(CC[5]HH)(CCO)(H)2	C(CH3)2(CCO)	C(CCHH)(CCC)(O)	C(CC[5]HH)(CCO)(H)2	C(CH3)2(CCO)	117.4610	0.000	1	117.4610	0.000	1	117.4610	0.000	1	127.6893	1.975	401	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	2:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	O-2:C-3:H-1:	C(CCHO)(CHO)(H)	C(CCCH)(CCH)(OC)(H)	C(OC[5])(CCH)(H)	C(CCHO)(CHO)(H)	C(CCCH)(CCH)(OC)(H)	C(OC[5])(CCH)(H)	121.9287	2.021	11	121.9287	4.084	11	121.9287	4.084	11	121.9287	4.084	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:Br-1:	C[3x6]-4:C-3:C-2:H-1:	C-3:H-1:H-1:	C(CC[3x6]CH)(CHH)(Br)	C(C[3x6]C[6,6]3)(CBrC)(CN)(H)	C(CBrC)(H)2	C(CC[3x6]CH)(CHH)(Br)	C(C[3x6]C[6,6]3)(CBrC)(CN)(H)	C(CBrC)(H)2	123.5670	0.000	1	123.5670	0.000	1	123.5670	0.000	1	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:C-2:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCHO)(CCH)(CC)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCHO)(CCH)(CC)(H)	C(CCH)(H)2	122.6900	0.000	1	122.6900	0.000	1	126.3733	13.916	3	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:C-2:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CHHO)(CCH)(CC)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CHHO)(CCH)(CC)(H)	C(CCH)(H)2	128.2150	2.735	2	128.2150	7.481	2	126.3733	13.916	3	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(H)	C(CCCN)(CCH)(OC)(H)	C(CCH)(H)2	C(CCHO)(CHH)(H)	C(CCCN)(CCH)(OC)(H)	C(CCH)(H)2	123.5780	0.000	1	123.5780	0.000	1	124.4950	2.362	11	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(H)	C(CCCO)(CCH)(OH)(H)	C(CCH)(H)2	C(CCHO)(CHH)(H)	C(CCCO)(CCH)(OH)(H)	C(CCH)(H)2	125.7530	0.000	1	125.7530	0.000	1	124.4950	2.362	11	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCH)(H)2	C(CCHO)(CHH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCH)(H)2	122.7995	1.770	2	122.7995	3.133	2	124.4950	2.362	11	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCH)(H)2	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCH)(H)2	124.2155	1.124	2	124.2155	1.262	2	124.4950	2.362	11	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCH)(H)2	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCH)(H)2	125.4065	0.357	2	125.4065	0.128	2	124.4950	2.362	11	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(H)	C(CC[6]HH)(CCH)(OH)(H)	C(CCH)(H)2	C(CCHO)(CHH)(H)	C(CC[6]HH)(CCH)(OH)(H)	C(CCH)(H)2	126.7340	0.000	1	126.7340	0.000	1	124.4950	2.362	11	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(H)	C(CC[6a]CN)(CCH)(OC)(H)	C(CCH)(H)2	C(CCHO)(CHH)(H)	C(CC[6a]CN)(CCH)(OC)(H)	C(CCH)(H)2	122.8550	0.000	1	122.8550	0.000	1	124.4950	2.362	11	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(H)	C(CC[6a]HH)(CCH)(OH)(H)	C(CCH)(H)2	C(CCHO)(CHH)(H)	C(CC[6a]HH)(CCH)(OH)(H)	C(CCH)(H)2	125.6820	0.000	1	125.6820	0.000	1	124.4950	2.362	11	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C[4,5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[4,5]HO)(CHH)(H)	C(C[4,5]C[4,5,5]C[4]C[5])(CCH)(OC)(H)	C(CCH)(H)2	C(CC[4,5]HO)(CHH)(H)	C(C[4,5]C[4,5,5]C[4]C[5])(CCH)(OC)(H)	C(CCH)(H)2	122.7490	0.000	1	122.7490	0.000	1	122.7490	0.000	1	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5,6]HO)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	C(CCH)(H)2	C(CC[5,6]HO)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	C(CCH)(H)2	124.4545	0.653	2	124.4545	0.426	2	124.4545	0.426	2	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5]HO)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(OC)(H)	C(CCH)(H)2	C(CC[5]HO)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(OC)(H)	C(CCH)(H)2	124.4420	0.000	1	124.4420	0.000	1	125.6183	5.047	4	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5]HO)(CHH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CCH)(H)2	C(CC[5]HO)(CHH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CCH)(H)2	126.9070	2.910	2	126.9070	8.471	2	125.6183	5.047	4	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5]HO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(OC)(H)	C(CCH)(H)2	C(CC[5]HO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(OC)(H)	C(CCH)(H)2	124.2170	0.000	1	124.2170	0.000	1	125.6183	5.047	4	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]2H)(CCH)(OH)(H)	C(CCH)(H)2	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]2H)(CCH)(OH)(H)	C(CCH)(H)2	125.2650	0.000	1	125.2650	0.000	1	125.0226	0.055	7	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]2H)(CCH)(OSi)(H)	C(CCH)(H)2	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]2H)(CCH)(OSi)(H)	C(CCH)(H)2	125.1975	0.333	2	125.1975	0.111	2	125.0226	0.055	7	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]O[6]N)(CCH)(OSi)(H)	C(CCH)(H)2	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]O[6]N)(CCH)(OSi)(H)	C(CCH)(H)2	124.8745	0.056	4	124.8745	0.003	4	125.0226	0.055	7	124.8766	3.022	29	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:N-2:H-1:	C(CCHO)(CHN)(H)	C(CCHO)(CCH)(OC)(H)	C(CCH)(NN)(H)	C(CCHO)(CHN)(H)	C(CCHO)(CCH)(OC)(H)	C(CCH)(NN)(H)	123.8210	0.000	1	123.8210	0.000	1	123.8210	0.000	1	130.1150	10.594	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:O-2:H-1:	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6,6]C[5]H)(CCH)(OC)(H)	C(CCH)(OC)(H)	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6,6]C[5]H)(CCH)(OC)(H)	C(CCH)(OC)(H)	129.2230	0.000	1	129.2230	0.000	1	131.0141	4.814	7	130.1150	10.594	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:O-2:H-1:	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	C(CCH)(OC)(H)	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	C(CCH)(OC)(H)	131.3127	2.243	6	131.3127	5.029	6	131.0141	4.814	7	130.1150	10.594	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCH)2(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCH)2(H)	126.1540	0.000	1	126.1540	0.000	1	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCH)(CNO)(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCH)(CNO)(H)	131.2080	0.000	1	131.2080	0.000	1	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCC)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCC)(CCH)(H)	123.5024	0.586	5	123.5024	0.343	5	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCH)(CNO)(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCH)(CNO)(H)	127.4180	0.658	2	127.4180	0.432	2	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCH)(COO)(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCH)(COO)(H)	126.1163	1.542	6	126.1163	2.377	6	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCH)2(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCH)2(H)	126.9190	0.000	1	126.9190	0.000	1	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OSi)(H)	C(CCC)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OSi)(H)	C(CCC)(CCH)(H)	123.0110	0.000	1	123.0110	0.000	1	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCH)(COO)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCH)(COO)(H)	123.6240	0.000	1	123.6240	0.000	1	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCH)2(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCH)2(H)	127.0026	1.303	5	127.0026	1.697	5	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCH)(COO)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCH)(COO)(H)	122.9863	1.854	3	122.9863	3.439	3	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CC[5,6]O)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CC[5,6]O)(CCH)(H)	126.4690	0.450	2	126.4690	0.202	2	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CC[6]HH)(CCH)(OC)(H)	C(CCC)(CCH)(H)	C(CCHO)(CCH)(H)	C(CC[6]HH)(CCH)(OC)(H)	C(CCC)(CCH)(H)	122.3310	0.000	1	122.3310	0.000	1	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CC[6]HH)(CCH)(OH)(H)	C(CCC)(CCH)(H)	C(CCHO)(CCH)(H)	C(CC[6]HH)(CCH)(OH)(H)	C(CCC)(CCH)(H)	124.0010	0.000	1	124.0010	0.000	1	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(H)	C(CHHS)(CCH)(OH)(H)	C(CCH)2(H)	C(CCHO)(CCH)(H)	C(CHHS)(CCH)(OH)(H)	C(CCH)2(H)	124.8240	0.000	1	124.8240	0.000	1	125.4203	4.885	31	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:N-3:Cl-1:	C(CCHO)(CClN)(H)	C(CCCH)(CCH)(OH)(H)	C(CCH)(NCS)(Cl)	C(CCHO)(CClN)(H)	C(CCCH)(CCH)(OH)(H)	C(CCH)(NCS)(Cl)	127.8220	0.232	2	127.8220	0.054	2	127.8220	0.054	2	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:N-3:H-1:	C(CCHO)(CHN)(H)	C(CCHH)(CCH)(OH)(H)	C(CCH)(NCH)(H)	C(CCHO)(CHN)(H)	C(CCHH)(CCH)(OH)(H)	C(CCH)(NCH)(H)	123.4960	0.000	1	123.4960	0.000	1	123.4960	0.000	1	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	S-3:C-3:H-1:	C(CCHO)(CHS)(H)	C(CCHH)(CCH)(OH)(H)	C(SC[6a]O)(CCH)(H)	C(CCHO)(CHS)(H)	C(CCHH)(CCH)(OH)(H)	C(SC[6a]O)(CCH)(H)	127.1590	0.000	1	127.1590	0.000	1	127.1590	0.000	1	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[3]-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C(CCH)(COO)(H)	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C(CCH)(COO)(H)	127.2310	0.000	1	127.2310	0.000	1	127.2310	0.000	1	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2Fe)(CCH)(OH)(H)	C(CC[5]O)(CCH)(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2Fe)(CCH)(OH)(H)	C(CC[5]O)(CCH)(H)	126.8900	0.000	1	126.8900	0.000	1	127.0427	60.095	3	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OH)(H)	C(CCH)(CNO)(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OH)(H)	C(CCH)(CNO)(H)	119.3680	0.000	1	119.3680	0.000	1	127.0427	60.095	3	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CCH)2(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CCH)2(H)	134.8700	0.000	1	134.8700	0.000	1	127.0427	60.095	3	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(O)	C(CCHH)(CCO)(OH)(H)	C(CCH)(CCO)(H)	C(CCHO)(CCH)(O)	C(CCHH)(CCO)(OH)(H)	C(CCH)(CCO)(H)	119.1800	0.000	1	119.1800	0.000	1	120.9380	6.181	2	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(O)	C(CC[6a]HO)(CCO)(OC)(H)	C(CCO)2(H)	C(CCHO)(CCH)(O)	C(CC[6a]HO)(CCO)(OC)(H)	C(CCO)2(H)	122.6960	0.000	1	122.6960	0.000	1	120.9380	6.181	2	125.4771	8.562	41	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-3:S-2:H-1:	C-3:C-4:C-3:	C(CCHS)(CCC)(H)	C(CH3)(CCH)(SC)(H)	C(CN[5]O)(CH3)(CCH)	C(CCHS)(CCC)(H)	C(CH3)(CCH)(SC)(H)	C(CN[5]O)(CH3)(CCH)	124.9560	0.000	1	124.9560	0.000	1	124.9560	0.000	1	126.0705	2.484	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	3:4:3:	C-4:C-3:I-1:	C[5]-4:C-3:O-2:H-1:	C[6a]-3:P-4:C-3:	C(CC[5]HO)(CC[6a]P)(I)	C(C[5]C[5]2Fe)(CCI)(OC)(H)	C(C[6a]C[6a]2)(PO3)(CCI)	C(CC[5]HO)(CC[6a]P)(I)	C(C[5]C[5]2Fe)(CCI)(OC)(H)	C(C[6a]C[6a]2)(PO3)(CCI)	127.1850	0.000	1	127.1850	0.000	1	127.1850	0.000	1	126.0705	2.484	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:Ge-2:H-1:	C-4:C-3:H-1:	C(CGeCH)(CCH)(H)	C(CCHH)(CCH)(GeN)(H)	C(CCHH)(CCH)(H)	C(CGeCH)(CCH)(H)	C(CCHH)(CCH)(GeN)(H)	C(CCHH)(CCH)(H)	121.8440	0.000	1	121.8440	0.000	1	121.8440	0.000	1	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(NN)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(NN)(H)	C(CCHH)(CCH)(H)	124.8780	0.000	1	124.8780	0.000	1	124.8780	0.000	1	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-2:H-1:	S-4:C-3:H-1:	C(CCHN)(CHS)(H)	C(CCHH)(CCH)(NN)(H)	C(SC[6a]OO)(CCH)(H)	C(CCHN)(CHS)(H)	C(CCHH)(CCH)(NN)(H)	C(SC[6a]OO)(CCH)(H)	123.8780	0.000	1	123.8780	0.000	1	123.8780	0.000	1	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CC3)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(H)	C(CC3)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	125.5960	0.000	1	125.5960	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCCH)(CCH)(H)	125.7970	0.206	2	125.7970	0.043	2	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	122.8655	0.173	2	122.8655	0.030	2	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CC3)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CC3)(CCH)(H)	123.4810	0.372	3	123.4810	0.138	3	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CCCH)(CCH)(H)	125.4790	0.000	1	125.4790	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	125.4245	1.125	2	125.4245	1.266	2	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CH3)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	C(CH3)(CCH)(H)	124.5220	0.000	1	124.5220	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCCO)(CCH)(OC)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCCO)(CCH)(OC)(H)	C(CCCH)(CCH)(H)	122.5280	0.000	1	122.5280	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	124.7975	2.358	2	124.7975	5.561	2	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	124.0688	1.038	5	124.0688	1.078	5	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	124.1730	3.631	5	124.1730	13.181	5	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	125.8431	1.718	8	125.8431	2.951	8	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHN)(CCH)(H)	124.7870	0.000	1	124.7870	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	124.1023	1.094	3	124.1023	1.198	3	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHN)(CCH)(OH)(H)	C(CH3)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHN)(CCH)(OH)(H)	C(CH3)(CCH)(H)	124.5330	0.000	1	124.5330	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	126.0430	0.000	1	126.0430	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	126.3990	0.287	2	126.3990	0.082	2	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CHHO)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	C(CHHO)(CCH)(H)	124.8250	0.000	1	124.8250	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	123.8973	1.163	6	123.8973	1.352	6	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHO)(CCH)(H)	126.7455	3.692	2	126.7455	13.629	2	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CC[6]HO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(H)	C(CC[6]HO)(CCH)(OC)(H)	C(CCHO)(CCH)(H)	124.2125	0.187	2	124.2125	0.035	2	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CC[6a]CH)(CCH)(OH)(H)	C(CHHN)(CCH)(H)	C(CCHO)(CCH)(H)	C(CC[6a]CH)(CCH)(OH)(H)	C(CHHN)(CCH)(H)	127.2190	0.000	1	127.2190	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CC[6a]CH)(CCH)(OSi)(H)	C(CH3)(CCH)(H)	C(CCHO)(CCH)(H)	C(CC[6a]CH)(CCH)(OSi)(H)	C(CH3)(CCH)(H)	125.7520	0.000	1	125.7520	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CH3)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)	C(CH3)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	126.0427	1.977	3	126.0427	3.909	3	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CH3)(CCH)(OH)(H)	C(CC[5]CO)(CCH)(H)	C(CCHO)(CCH)(H)	C(CH3)(CCH)(OH)(H)	C(CC[5]CO)(CCH)(H)	130.2555	1.387	2	130.2555	1.923	2	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(H)	C(CHHO)(CCH)(OC)(H)	C(CC[6a]HO)(CCH)(H)	C(CCHO)(CCH)(H)	C(CHHO)(CCH)(OC)(H)	C(CC[6a]HO)(CCH)(H)	124.0020	0.000	1	124.0020	0.000	1	125.0083	4.118	60	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	S-4:C-3:H-1:	C(CCHO)(CHS)(H)	C(CC[6a]HH)(CCH)(OH)(H)	C(SC[6a]OO)(CCH)(H)	C(CCHO)(CHS)(H)	C(CC[6a]HH)(CCH)(OH)(H)	C(SC[6a]OO)(CCH)(H)	125.4870	0.000	1	125.4870	0.000	1	128.9415	3.276	6	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	S-4:C-3:H-1:	C(CCHO)(CHS)(H)	C(CH3)(CCH)(OC)(H)	C(SC[6a]OO)(CCH)(H)	C(CCHO)(CHS)(H)	C(CH3)(CCH)(OC)(H)	C(SC[6a]OO)(CCH)(H)	129.6324	0.717	5	129.6324	0.515	5	128.9415	3.276	6	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[3]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]2H)(CCH)(OH)(H)	C(CC[5]CH)(CCH)(H)	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]2H)(CCH)(OH)(H)	C(CC[5]CH)(CCH)(H)	126.4290	0.000	1	126.4290	0.000	1	126.4270	0.000	2	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[3]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	126.4250	0.000	1	126.4250	0.000	1	126.4270	0.000	2	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[4]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[4]HO)(CCH)(H)	C(C[4]C[4]2H)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	C(CC[4]HO)(CCH)(H)	C(C[4]C[4]2H)(CCH)(OC)(H)	C(CCHH)(CCH)(H)	123.9660	0.000	1	123.9660	0.000	1	123.9660	0.000	1	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[5,6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[5,6]HO)(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C(CCCO)(CCH)(H)	C(CC[5,6]HO)(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C(CCCO)(CCH)(H)	126.1260	0.629	2	126.1260	0.396	2	126.1260	0.396	2	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CC[5]HO)(CCH)(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CC[5]HO)(CCH)(H)	131.1705	0.022	2	131.1705	0.000	2	126.5833	8.364	8	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(OC)(H)	C(CH3)(CCH)(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(OC)(H)	C(CH3)(CCH)(H)	124.3905	0.883	2	124.3905	0.780	2	126.5833	8.364	8	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	125.3860	0.334	4	125.3860	0.111	4	126.5833	8.364	8	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C[3]-4:C-3:H-1:	C(CC[5]HO)(CC[3]H)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(C[3]C[3,5]2H)(CCH)(H)	C(CC[5]HO)(CC[3]H)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(C[3]C[3,5]2H)(CCH)(H)	127.9370	0.000	1	127.9370	0.000	1	127.9370	0.000	1	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C-3:H-1:	C(CC[5]HO)(CC[5]H)(H)	C(C[5]C[5,5]C[5]H)(CCH)(OC)(H)	C(C[5]C[3,5]C[5]H)(CCH)(H)	C(CC[5]HO)(CC[5]H)(H)	C(C[5]C[5,5]C[5]H)(CCH)(OC)(H)	C(C[5]C[3,5]C[5]H)(CCH)(H)	129.9430	0.000	1	129.9430	0.000	1	129.9430	0.000	1	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:N-2:H-1:	C-4:C-3:H-1:	C(CC[6]HN)(CCH)(H)	C(C[6]C[6]2H)(CCH)(NS)(H)	C(CC[6]HN)(CCH)(H)	C(CC[6]HN)(CCH)(H)	C(C[6]C[6]2H)(CCH)(NS)(H)	C(CC[6]HN)(CCH)(H)	125.2490	0.170	2	125.2490	0.029	2	125.2490	0.029	2	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(OC)(H)	C(CC[5]HH)(CCH)(H)	C(CC[6]HO)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(OC)(H)	C(CC[5]HH)(CCH)(H)	123.2420	0.000	1	123.2420	0.000	1	121.7870	4.234	2	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	C(CC[6]HO)(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(OH)(H)	C(CCHH)(CCH)(H)	120.3320	0.000	1	120.3320	0.000	1	121.7870	4.234	2	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C[6]-4:C-3:H-1:	C(CC[6]HO)(CC[6]H)(H)	C(C[6]C[6,6]C[6]H)(CCH)(OC)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	C(CC[6]HO)(CC[6]H)(H)	C(C[6]C[6,6]C[6]H)(CCH)(OC)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	128.2440	0.000	1	128.2440	0.000	1	128.2440	0.000	1	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:H-1:	P-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CHOP)(CCH)(H)	C(PO3)(CCH)(OH)(H)	C(CHHN)(CCH)(H)	C(CHOP)(CCH)(H)	C(PO3)(CCH)(OH)(H)	C(CHHN)(CCH)(H)	123.3420	0.000	1	123.3420	0.000	1	123.3420	0.000	1	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:1:	C-4:C-3:I-1:	C-4:C-3:O-2:H-1:	P-4:C-3:H-1:	C(CCHO)(CHP)(I)	C(CH3)(CCI)(OH)(H)	C(PC[6a]2O)(CCI)(H)	C(CCHO)(CHP)(I)	C(CH3)(CCI)(OH)(H)	C(PC[6a]2O)(CCI)(H)	128.2870	0.000	1	128.2870	0.000	1	128.2870	0.000	1	125.4759	5.689	91	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:N-2:H-1:	C-4:C-3:C-3:	C(CCHN)(CCC)(H)	C(CCCH)(CCH)(NC)(H)	C(CH3)(CCH)2	C(CCHN)(CCC)(H)	C(CCCH)(CCH)(NC)(H)	C(CH3)(CCH)2	126.1160	0.000	1	126.1160	0.000	1	126.1160	0.000	1	126.9860	9.500	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:C-3:	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCH)2	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	C(CCHH)(CCH)2	128.7930	0.836	2	128.7930	0.699	2	128.4026	0.294	7	126.9860	9.500	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-3:C-3:	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OH)(H)	C(CH3)(CCH)(COO)	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OH)(H)	C(CH3)(CCH)(COO)	128.2464	0.400	5	128.2464	0.160	5	128.4026	0.294	7	126.9860	9.500	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:C-3:	C(CC[5]HO)(CCC)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CH3)(CCH)(CCO)	C(CC[5]HO)(CCC)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CH3)(CCH)(CCO)	127.2350	0.000	1	127.2350	0.000	1	126.8835	0.247	2	126.9860	9.500	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:C-3:	C(CC[5]HO)(CCC)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CH3)(CCH)(COO)	C(CC[5]HO)(CCC)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C(CH3)(CCH)(COO)	126.5320	0.000	1	126.5320	0.000	1	126.8835	0.247	2	126.9860	9.500	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:C-3:	C(CCHO)(CCC)(O)	C(CC[5]CH)(CCO)(OC)(H)	C(CCCH)(CCO)(CHH)	C(CCHO)(CCC)(O)	C(CC[5]CH)(CCO)(OC)(H)	C(CCCH)(CCO)(CHH)	118.1450	0.000	1	118.1450	0.000	1	118.1450	0.000	1	126.9860	9.500	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)	C(CCCH)(CCH)(OC)(H)	C(CCHH)(CH3)(CCH)	C(CCHO)(CCC)(H)	C(CCCH)(CCH)(OC)(H)	C(CCHH)(CH3)(CCH)	125.5500	0.191	2	125.5500	0.036	2	126.5636	2.617	12	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	C(CC[5,5,6]HH)(CH3)(CCH)	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	C(CC[5,5,6]HH)(CH3)(CCH)	126.1915	1.886	2	126.1915	3.556	2	126.5636	2.617	12	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	C(CC[5]HH)(CH3)(CCH)	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	C(CC[5]HH)(CH3)(CCH)	124.5110	0.000	1	124.5110	0.000	1	126.5636	2.617	12	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OH)(H)	C(CH3)2(CCH)	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OH)(H)	C(CH3)2(CCH)	127.8720	0.000	1	127.8720	0.000	1	126.5636	2.617	12	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHH)(CH3)(CCH)	C(CCHO)(CCC)(H)	C(CCHO)(CCH)(OH)(H)	C(CCHH)(CH3)(CCH)	128.6070	0.000	1	128.6070	0.000	1	126.5636	2.617	12	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)	C(CC[3]HH)(CCH)(OH)(H)	C(CCHH)(CH3)(CCH)	C(CCHO)(CCC)(H)	C(CC[3]HH)(CCH)(OH)(H)	C(CCHH)(CH3)(CCH)	127.7670	0.000	1	127.7670	0.000	1	126.5636	2.617	12	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)	C(CC[5]HH)(CCH)(OC)(H)	C(CC[5a]HH)(CH3)(CCH)	C(CCHO)(CCC)(H)	C(CC[5]HH)(CCH)(OC)(H)	C(CC[5a]HH)(CH3)(CCH)	123.7630	0.000	1	123.7630	0.000	1	126.5636	2.617	12	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)	C(CC[6]HO)(CCH)(OC)(H)	C(CH3)2(CCH)	C(CCHO)(CCC)(H)	C(CC[6]HO)(CCH)(OC)(H)	C(CH3)2(CCH)	127.2870	0.000	1	127.2870	0.000	1	126.5636	2.617	12	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CCHO)(CCC)(H)	C(CN[5]CH)(CCH)(OH)(H)	C(CH3)2(CCH)	C(CCHO)(CCC)(H)	C(CN[5]CH)(CCH)(OH)(H)	C(CH3)2(CCH)	127.7365	0.445	2	127.7365	0.198	2	126.5636	2.617	12	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-4:S-4:C-3:	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OH)(H)	C(CN[5a]CH)(SC[6a]OO)(CCH)	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OH)(H)	C(CN[5a]CH)(SC[6a]OO)(CCH)	130.0470	0.000	1	130.0470	0.000	1	130.0470	0.000	1	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	S-4:C-4:C-3:	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OH)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OH)(H)	C(SC[6a]OO)(CCCH)(CCH)	125.9347	0.614	3	125.9347	0.376	3	127.0110	6.262	8	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	S-4:C-4:C-3:	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OSi)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OSi)(H)	C(SC[6a]OO)(CCCH)(CCH)	126.3200	1.253	2	126.3200	1.570	2	127.0110	6.262	8	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	S-4:C-4:C-3:	C(CCHO)(CCS)(H)	C(CCHH)(CCH)(OH)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCHO)(CCS)(H)	C(CCHH)(CCH)(OH)(H)	C(SC[6a]OO)(CCCH)(CCH)	126.5425	2.420	2	126.5425	5.858	2	127.0110	6.262	8	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	S-4:C-4:C-3:	C(CCHO)(CCS)(H)	C(CH3)(CCH)(OC)(H)	C(SC[6a]OO)(CCHH)(CCH)	C(CCHO)(CCS)(H)	C(CH3)(CCH)(OC)(H)	C(SC[6a]OO)(CCHH)(CCH)	132.5590	0.000	1	132.5590	0.000	1	127.0110	6.262	8	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C[4]-4:C-3:N-2:H-1:	C-4:C-4:C-3:	C(CC[4]HN)(CCC)(H)	C(C[4]C[4]2N)(CCH)(NS)(H)	C(CH3)2(CCH)	C(CC[4]HN)(CCC)(H)	C(C[4]C[4]2N)(CCH)(NS)(H)	C(CH3)2(CCH)	127.0060	0.000	1	127.0060	0.000	1	127.0060	0.000	1	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CC[5]HO)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	C(CCCH)(CCHH)(CCH)	C(CC[5]HO)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	C(CCCH)(CCHH)(CCH)	130.7893	0.402	3	130.7893	0.162	3	130.7893	0.162	3	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-4:C-3:	C(CC[6]HO)(CCC)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(OH)(H)	C(CCHH)(CH3)(CCH)	C(CC[6]HO)(CCC)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(OH)(H)	C(CCHH)(CH3)(CCH)	127.7580	0.000	1	127.7580	0.000	1	127.7580	0.000	1	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:1:	4:4:3:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	Si-4:Si-4:C-3:	C(CC[6]HO)(CSi2)(H)	C(C[6]C[6]2H)(CCH)(OC)(H)	C(SiC3)2(CCH)	C(CC[6]HO)(CSi2)(H)	C(C[6]C[6]2H)(CCH)(OC)(H)	C(SiC3)2(CCH)	129.8100	0.000	1	129.8100	0.000	1	129.8100	0.000	1	127.4756	4.998	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:2:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:O-2:O-2:	S-3:C-3:H-1:	C(CCOO)(CHS)(H)	C(CF3)(CCH)(OH)2	C(SC[6a]O)(CCH)(H)	C(CCOO)(CHS)(H)	C(CF3)(CCH)(OH)2	C(SC[6a]O)(CCH)(H)	122.2310	0.000	1	122.2310	0.000	1	122.2310	0.000	1	124.3945	9.361	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:2:2:	3:3:1:	C-4:C-3:H-1:	N-4:C-3:C-2:C-2:	C-3:C-3:H-1:	C(CCCN)(CCH)(H)	C(NCCH)(CCH)(CC)2	C(CCH)(COO)(H)	C(CCCN)(CCH)(H)	C(NCCH)(CCH)(CC)2	C(CCH)(COO)(H)	126.5580	0.000	1	126.5580	0.000	1	126.5580	0.000	1	124.3945	9.361	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCCO)(CCH)(CNO)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCCO)(CCH)(CNO)(H)	C(CCH)(H)2	123.6210	0.000	1	123.6210	0.000	1	124.8570	1.192	8	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCHN)(CCH)(COO)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCHN)(CCH)(COO)(H)	C(CCH)(H)2	122.8960	0.000	1	122.8960	0.000	1	124.8570	1.192	8	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[5]HO)(CCH)(COO)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[5]HO)(CCH)(COO)(H)	C(CCH)(H)2	124.5470	0.000	1	124.5470	0.000	1	124.8570	1.192	8	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6]HN)(CCH)2(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6]HN)(CCH)2(H)	C(CCH)(H)2	125.8825	0.245	2	125.8825	0.060	2	124.8570	1.192	8	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CCH)(COO)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CCH)(COO)(H)	C(CCH)(H)2	125.3423	0.061	3	125.3423	0.004	3	124.8570	1.192	8	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CCHN)(CHH)(H)	C(CCHH)(CCH)(NCO)(H)	C(CCH)(H)2	C(CCHN)(CHH)(H)	C(CCHH)(CCH)(NCO)(H)	C(CCH)(H)2	123.5590	0.000	1	123.5590	0.000	1	124.0473	4.445	3	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CCHN)(CHH)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	C(CCH)(H)2	C(CCHN)(CHH)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	C(CCH)(H)2	126.3570	0.000	1	126.3570	0.000	1	124.0473	4.445	3	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CCHN)(CHH)(H)	C(CC[6a]HO)(CCH)(NCS)(H)	C(CCH)(H)2	C(CCHN)(CHH)(H)	C(CC[6a]HO)(CCH)(NCS)(H)	C(CCH)(H)2	122.2260	0.000	1	122.2260	0.000	1	124.0473	4.445	3	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(H)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]CH)(CHH)(H)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	124.5005	1.552	2	124.5005	2.409	2	124.5005	2.409	2	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[5,5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[5,5]C[6a]H)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[5,5]C[6a]H)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	124.6300	0.000	1	124.6300	0.000	1	124.6300	0.000	1	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C(CCH)(H)2	124.4840	0.543	2	124.4840	0.295	2	124.4840	0.295	2	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CC[5]HN)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	C(CCH)(H)2	C(CC[5]HN)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	C(CCH)(H)2	125.1543	0.670	3	125.1543	0.449	3	125.1543	0.449	3	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C[6]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]C[6]H)(CHH)(H)	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	C(CCH)(H)2	C(CC[5]C[6]H)(CHH)(H)	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	C(CCH)(H)2	127.2980	0.000	1	127.2980	0.000	1	127.2980	0.000	1	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	124.8270	2.366	4	124.8270	5.598	4	124.7419	2.922	11	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	123.3820	0.000	1	123.3820	0.000	1	124.7419	2.922	11	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	124.5937	1.744	3	124.5937	3.041	3	124.7419	2.922	11	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	124.2190	0.000	1	124.2190	0.000	1	124.7419	2.922	11	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	124.6970	0.000	1	124.6970	0.000	1	124.7419	2.922	11	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	126.7740	0.000	1	126.7740	0.000	1	124.7419	2.922	11	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CC[6]HN)(CHH)(H)	C(C[6]C[6]2H)(CCH)(NSS)(H)	C(CCH)(H)2	C(CC[6]HN)(CHH)(H)	C(C[6]C[6]2H)(CCH)(NSS)(H)	C(CCH)(H)2	125.0750	1.577	2	125.0750	2.486	2	125.0750	2.486	2	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[6]H)(CHH)(H)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	124.3940	0.000	1	124.3940	0.000	1	123.9220	0.446	2	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	C(CC[6a]C[6]H)(CHH)(H)	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCH)(H)	C(CCH)(H)2	123.4500	0.000	1	123.4500	0.000	1	123.9220	0.446	2	124.7575	1.865	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:2:1:	C-4:C-3:O-1:	C-4:C-3:N-3:H-1:	C-3:N-2:H-1:	C(CCHN)(CHN)(O)	C(CCHH)(CCO)(NCH)(H)	C(CCO)(NN)(H)	C(CCHN)(CHN)(O)	C(CCHH)(CCO)(NCH)(H)	C(CCO)(NN)(H)	115.8340	0.000	1	115.8340	0.000	1	115.8340	0.000	1	115.8340	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:2:3:	C-4:C-3:H-1:	P[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:O-2:C-3:	C(CC[6a]P[5]H)(CC[6a]O)(H)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(OB[5])(CCH)	C(CC[6a]P[5]H)(CC[6a]O)(H)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(OB[5])(CCH)	123.9000	0.000	1	123.9000	0.000	1	123.9000	0.000	1	123.9000	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CC3)(CCH)(CCN)(H)	C(CCC)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC3)(CCH)(CCN)(H)	C(CCC)(CCH)(H)	128.2680	0.000	1	128.2680	0.000	1	122.1804	5.384	14	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCCH)(CCH)2(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)2(H)	C(CCH)2(H)	122.7090	1.871	6	122.7090	3.500	6	122.1804	5.384	14	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHH)(CCH)2(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCHH)(CCH)2(H)	C(CCH)2(H)	120.6835	0.602	4	120.6835	0.362	4	122.1804	5.384	14	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(H)	C(CCH)2(H)	120.9460	0.000	1	120.9460	0.000	1	122.1804	5.384	14	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CN[5]CH)(CCH)2(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CN[5]CH)(CCH)2(H)	C(CCH)2(H)	121.1620	0.318	2	121.1620	0.101	2	122.1804	5.384	14	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCH)(CNO)(H)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCH)(CNO)(H)	125.9960	0.000	1	125.9960	0.000	1	125.6179	1.489	20	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCH)(COO)(H)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCH)(COO)(H)	126.8470	0.535	3	126.8470	0.286	3	125.6179	1.489	20	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCO)(H)	C(CCH)(COO)(H)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCO)(H)	C(CCH)(COO)(H)	125.8010	0.000	1	125.8010	0.000	1	125.6179	1.489	20	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCH)(CNO)(H)	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCH)(CNO)(H)	125.2784	1.265	7	125.2784	1.600	7	125.6179	1.489	20	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCH)(COO)(H)	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCH)(COO)(H)	127.6130	0.000	1	127.6130	0.000	1	125.6179	1.489	20	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCH)(CNO)(H)	C(CCHN)(CCH)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCH)(CNO)(H)	125.0057	1.501	3	125.0057	2.253	3	125.6179	1.489	20	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCH)(COO)(H)	C(CCHN)(CCH)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCH)(COO)(H)	125.0787	0.986	3	125.0787	0.972	3	125.6179	1.489	20	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(H)	C(CH3)(CCH)(NCH)(H)	C(CCH)2(H)	C(CCHN)(CCH)(H)	C(CH3)(CCH)(NCH)(H)	C(CCH)2(H)	125.2060	0.000	1	125.2060	0.000	1	125.6179	1.489	20	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	C(CCHN)(CHN)(H)	C(CH3)(CCH)(NCC)(H)	C(CCH)(NCC)(H)	C(CCHN)(CHN)(H)	C(CH3)(CCH)(NCC)(H)	C(CCH)(NCC)(H)	121.4240	0.000	1	121.4240	0.000	1	121.4240	0.000	1	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:N-3:C-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(H)	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	C(CCH)(CNO)(H)	C(CCHN)(CCH)(H)	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	C(CCH)(CNO)(H)	124.6220	0.000	1	124.6220	0.000	1	124.6220	0.000	1	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[3]-4:N[6]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[3]N[6]H)(CC[6a]H)(H)	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[3]N[6]H)(CC[6a]H)(H)	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.5890	0.000	1	124.5890	0.000	1	124.5890	0.000	1	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5,6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5,6]C[6a]H)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5,6]C[6a]H)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.1210	0.000	1	123.1210	0.000	1	123.1210	0.000	1	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HN)(CC[6a]H)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]HN)(CC[6a]H)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	127.5390	0.000	2	127.5390	0.000	2	127.5390	0.000	2	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]2H)(CC[6a]H)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]2H)(CC[6a]H)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	122.8620	0.000	1	122.8620	0.000	1	122.8620	0.000	1	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	122.7960	1.165	2	122.7960	1.358	2	123.9582	1.736	5	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.5890	0.000	1	124.5890	0.000	1	123.9582	1.736	5	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.8050	1.027	2	124.8050	1.054	2	123.9582	1.736	5	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCH)2(H)	C(CCH)2(H)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCH)2(H)	C(CCH)2(H)	121.7980	0.270	4	121.7980	0.073	4	121.7980	0.073	4	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]CH)(CC[6a]H)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6]CH)(CC[6a]H)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.5270	0.000	1	124.5270	0.000	1	124.5270	0.000	1	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CCHN)(CCH)(O)	C(CC[6a]HH)(CCO)(NCC)(H)	C(CCN)(CCO)(H)	C(CCHN)(CCH)(O)	C(CC[6a]HH)(CCO)(NCC)(H)	C(CCN)(CCO)(H)	116.9270	0.000	1	116.9270	0.000	1	116.9270	0.000	1	123.9042	6.036	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:2:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:C-3:O-2:	C(CCCH)(CCO)(H)	C(CCCH)(CCH)(CNO)(H)	C(CCH)(CCO)(OC)	C(CCCH)(CCO)(H)	C(CCCH)(CCH)(CNO)(H)	C(CCH)(CCO)(OC)	123.4590	0.000	1	123.4590	0.000	1	123.4590	0.000	1	125.8710	4.395	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:2:	C-4:C-3:H-1:	C[5]-4:C-3:C-3:H-1:	C-3:C-3:O-2:	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(CNO)(H)	C(CCH)(CCO)(OC)	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(CNO)(H)	C(CCH)(CCO)(OC)	127.2550	0.000	1	127.2550	0.000	1	127.2550	0.000	1	125.8710	4.395	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:2:	C-4:C-3:H-1:	P[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]P[5]H)(CC[6a]O)(H)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OB)	C(CC[6a]P[5]H)(CC[6a]O)(H)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OB)	126.8990	0.000	1	126.8990	0.000	1	126.8990	0.000	1	125.8710	4.395	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	3:3:3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]C[5]H)(CC[6a]N)(H)	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(NHS)	C(CC[6a]C[5]H)(CC[6a]N)(H)	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(NHS)	128.4025	0.424	2	128.4025	0.179	2	128.4025	0.179	2	128.4025	0.179	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:C-3:F-1:	C(CCCH)(CCF)(H)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(CHHN)(CCH)(F)	C(CCCH)(CCF)(H)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(CHHN)(CCH)(F)	126.9280	0.000	1	126.9280	0.000	1	126.9280	0.000	1	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(CHH)(H)	C(CC[5]CH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(CHH)(H)	C(CC[5]CH)(CCH)(H)	125.8800	0.000	1	125.8800	0.000	1	125.8400	0.003	2	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CCH)(H)	125.8000	0.000	1	125.8000	0.000	1	125.8400	0.003	2	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CBrCH)(CCH)(NHS)(H)	C(CH3)(CCH)(H)	C(CCHN)(CCH)(H)	C(CBrCH)(CCH)(NHS)(H)	C(CH3)(CCH)(H)	124.4470	0.000	1	124.4470	0.000	1	125.3797	7.132	12	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCC)(H)	C(CH3)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCC)(H)	C(CH3)(CCH)(H)	123.4820	1.994	3	123.4820	3.977	3	125.3797	7.132	12	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCC)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCC)(H)	C(CCHH)(CCH)(H)	124.9950	2.063	2	124.9950	4.257	2	125.3797	7.132	12	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCCH)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCCH)(CCH)(H)	130.0340	0.000	1	130.0340	0.000	1	125.3797	7.132	12	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHH)(CCH)(H)	125.9340	0.000	1	125.9340	0.000	1	125.3797	7.132	12	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHO)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHO)(CCH)(H)	124.4720	0.000	1	124.4720	0.000	1	125.3797	7.132	12	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NHS)(H)	C(CH3)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NHS)(H)	C(CH3)(CCH)(H)	125.2730	0.000	1	125.2730	0.000	1	125.3797	7.132	12	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(NCC)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(NCC)(H)	C(CCHH)(CCH)(H)	123.3510	0.000	1	123.3510	0.000	1	125.3797	7.132	12	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CHHO)(CCH)(NCH)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)	C(CHHO)(CCH)(NCH)(H)	C(CCHH)(CCH)(H)	130.6090	0.000	1	130.6090	0.000	1	125.3797	7.132	12	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[4]-4:C-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(CC[4]CH)(CC[3]H)(H)	C(C[4]C[4,6,6]C[4]H)(CCH)2(H)	C(C[3]C[3]2H)(CCH)(H)	C(CC[4]CH)(CC[3]H)(H)	C(C[4]C[4,6,6]C[4]H)(CCH)2(H)	C(C[3]C[3]2H)(CCH)(H)	124.8520	0.897	2	124.8520	0.804	2	124.8520	0.804	2	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C(CCCH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C(CCCH)(CCH)(H)	124.7740	0.000	1	124.7740	0.000	1	124.7740	0.000	1	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C(CCHH)(CCH)(H)	124.3675	1.292	2	124.3675	1.669	2	123.7995	1.079	4	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]HH)(CCH)(H)	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[5a]HH)(CCH)(H)	123.2315	0.527	2	123.2315	0.278	2	123.7995	1.079	4	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CH3)(CCH)(H)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CH3)(CCH)(H)	124.6710	0.000	1	124.6710	0.000	1	124.6710	0.000	1	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:I-1:	C(CC[6]HN)(CCI)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CH3)(CCH)(I)	C(CC[6]HN)(CCI)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CH3)(CCH)(I)	127.2375	3.194	2	127.2375	10.202	2	127.2375	10.202	2	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:1:	C-4:C-3:H-1:	Si-4:As-3:C-3:H-1:	Si-4:C-3:H-1:	C(CAsSiH)(CSiH)(H)	C(SiC3)(AsCC)(CCH)(H)	C(SiC3)(CCH)(H)	C(CAsSiH)(CSiH)(H)	C(SiC3)(AsCC)(CCH)(H)	C(SiC3)(CCH)(H)	127.1427	0.495	3	127.1427	0.245	3	127.1427	0.245	3	125.4791	4.569	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-4:C-3:C-3:	C(CCHN)(CCC)(H)	C(CCCH)(CCH)(NCH)(H)	C(CH3)(CCH)2	C(CCHN)(CCC)(H)	C(CCCH)(CCH)(NCH)(H)	C(CH3)(CCH)2	127.7200	0.000	1	127.7200	0.000	1	127.7200	0.000	1	128.4363	0.679	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:3:3:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:C-3:	C(CC[6]HN)(CCC)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CH3)(CCH)2	C(CC[6]HN)(CCC)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CH3)(CCH)2	128.7945	0.767	2	128.7945	0.589	2	128.7945	0.589	2	128.4363	0.679	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)	C(CCCH)(CCH)(CCO)(H)	C(CH3)2(CCH)	C(CCCH)(CCC)(H)	C(CCCH)(CCH)(CCO)(H)	C(CH3)2(CCH)	125.4640	0.000	1	125.4640	0.000	1	126.1337	1.390	3	124.7440	18.840	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CCO)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CCO)(H)	C(CCHO)(CH3)(CCH)	125.4420	0.000	1	125.4420	0.000	1	126.1337	1.390	3	124.7440	18.840	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CNO)(H)	C(CC[6a]HN)(CH3)(CCH)	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CNO)(H)	C(CC[6a]HN)(CH3)(CCH)	127.4950	0.000	1	127.4950	0.000	1	126.1337	1.390	3	124.7440	18.840	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-4:Si-4:C-3:	C(CCCH)(CSiC)(H)	C(CH3)(CCH)(CNO)(H)	C(CC[6a]HN)(SiC3)(CCH)	C(CCCH)(CSiC)(H)	C(CH3)(CCH)(CNO)(H)	C(CC[6a]HN)(SiC3)(CCH)	127.4100	0.000	1	127.4100	0.000	1	127.4100	0.000	1	124.7440	18.840	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:4:3:	C-4:C-3:H-1:	C[3]-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C(CC[3]CH)(CCC)(H)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(CC[5,5]HO)(CHHS)(CCH)	C(CC[3]CH)(CCC)(H)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(CC[5,5]HO)(CHHS)(CCH)	120.0520	0.000	1	120.0520	0.000	1	119.3123	0.420	3	124.7440	18.840	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:4:3:	C-4:C-3:H-1:	C[3]-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C(CC[3]CH)(CCC)(H)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(CC[5]HO)(CH3)(CCH)	C(CC[3]CH)(CCC)(H)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(CC[5]HO)(CH3)(CCH)	118.9425	0.139	2	118.9425	0.019	2	119.3123	0.420	3	124.7440	18.840	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:1:	4:4:3:	C-4:C-3:H-1:	C[5]-4:C-3:N-3:H-1:	C[5]-4:C-4:C-3:	C(CC[5]HN)(CC[5]C)(H)	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	C(C[5]C[5]2Fe)(CH3)(CCH)	C(CC[5]HN)(CC[5]C)(H)	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	C(C[5]C[5]2Fe)(CH3)(CCH)	129.4740	0.973	2	129.4740	0.947	2	129.4740	0.947	2	124.7440	18.840	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:2:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:C-3:O-2:	C-3:H-1:H-1:	C(CCCO)(CHH)(H)	C(CCCH)(CCH)(COO)(OH)	C(CCH)(H)2	C(CCCO)(CHH)(H)	C(CCCH)(CCH)(COO)(OH)	C(CCH)(H)2	124.3630	0.000	1	124.3630	0.000	1	126.1015	6.045	2	126.9890	5.385	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:2:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:C-3:O-2:	C-3:H-1:H-1:	C(CCCO)(CHH)(H)	C(CCCO)(CCH)(COO)(OSi)	C(CCH)(H)2	C(CCCO)(CHH)(H)	C(CCCO)(CCH)(COO)(OSi)	C(CCH)(H)2	127.8400	0.000	1	127.8400	0.000	1	126.1015	6.045	2	126.9890	5.385	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:2:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C[6a]-3:C-3:O-2:	C-3:H-1:H-1:	C(CC[6a]C[6]O)(CHH)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCH)(OSi)	C(CCH)(H)2	C(CC[6a]C[6]O)(CHH)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCH)(OSi)	C(CCH)(H)2	128.7640	0.000	1	128.7640	0.000	1	128.7640	0.000	1	126.9890	5.385	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:2:	3:2:1:	C-4:C-3:H-1:	C-4:C-3:C-3:N-2:	C-3:C-2:H-1:	C(CCCN)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(NC)	C(CCH)(CN)(H)	C(CCCN)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(NC)	C(CCH)(CN)(H)	126.4920	1.075	2	126.4920	1.155	2	126.4920	1.155	2	126.4920	1.155	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:2:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:C-2:	C-3:C-3:H-1:	C(CC3)(CCH)(H)	C(CCHH)(CCH)(COO)(CN)	C(CCH)(COO)(H)	C(CC3)(CCH)(H)	C(CCHH)(CCH)(COO)(CN)	C(CCH)(COO)(H)	126.3397	0.726	4	126.3397	0.526	4	126.3397	0.526	4	125.4533	2.228	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:2:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(CC[6]CO)(CC[6a]H)(H)	C(C[6]C[6]2H)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6]CO)(CC[6a]H)(H)	C(C[6]C[6]2H)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCH)(H)	123.6805	0.366	2	123.6805	0.134	2	123.6805	0.134	2	125.4533	2.228	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:2:	4:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:C-2:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CH3)(CCH)(CHH)(CN)	C(CC3)(CCH)(H)	C(CC3)(CCH)(H)	C(CH3)(CCH)(CHH)(CN)	C(CC3)(CCH)(H)	127.5630	0.000	1	127.5630	0.000	1	127.5630	0.000	1	127.5630	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-3:C-3:C-3:	C-3:H-1:I-1:	C(CC3)(CHI)(H)	C(CCHH)(CCH)(COO)2	C(CCH)(H)(I)	C(CC3)(CHI)(H)	C(CCHH)(CCH)(COO)2	C(CCH)(H)(I)	126.1130	0.000	1	126.1130	0.000	1	126.1130	0.000	1	126.1130	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:3:3:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-3:C-3:N-3:	C-3:C-3:H-1:	C(CCCN)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(CCH)(COO)(H)	C(CCCN)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(CCH)(COO)(H)	126.2305	0.501	2	126.2305	0.251	2	126.2305	0.251	2	126.2305	0.251	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	2:4:3:	C-4:C-3:H-1:	S-4:C-4:C-3:H-1:	S-2:C-4:C-3:	C(CCHS)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)(H)	C(SC[6a])(CCHH)(CCH)	C(CCHS)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)(H)	C(SC[6a])(CCHH)(CCH)	119.7820	0.000	1	119.7820	0.000	1	119.7820	0.000	1	119.7820	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCH)(H)2	127.6810	0.000	1	127.6810	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCCH)(CHHO)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCCH)(CHHO)(CCH)(H)	C(CCH)(H)2	124.8910	0.000	1	124.8910	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCCN)(CHHO)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCCN)(CHHO)(CCH)(H)	C(CCH)(H)2	124.4775	0.342	2	124.4775	0.117	2	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CCH)(H)2	125.7795	0.927	2	125.7795	0.859	2	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCHH)(CCHO)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCHH)(CCHO)(CCH)(H)	C(CCH)(H)2	126.1025	0.299	2	126.1025	0.089	2	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCH)(H)2	130.0840	2.700	3	130.0840	7.292	3	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCHN)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCHN)(CH3)(CCH)(H)	C(CCH)(H)2	126.9620	0.000	1	126.9620	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCHN)(CHHS)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCHN)(CHHS)(CCH)(H)	C(CCH)(H)2	124.2460	0.000	1	124.2460	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCH)(H)2	126.5535	2.626	10	126.5535	6.897	10	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[5]CH)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[5]CH)(CH3)(CCH)(H)	C(CCH)(H)2	127.5950	0.304	2	127.5950	0.092	2	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	C(CCH)(H)2	129.0250	0.000	1	129.0250	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[5]HO)(CF3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[5]HO)(CF3)(CCH)(H)	C(CCH)(H)2	125.0010	0.000	1	125.0010	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[5a]HN)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[5a]HN)(CH3)(CCH)(H)	C(CCH)(H)2	127.9440	3.171	2	127.9440	10.053	2	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6]HO)(CCCH)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6]HO)(CCCH)(CCH)(H)	C(CCH)(H)2	124.1070	0.000	1	124.1070	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCH)(H)2	125.3320	0.000	1	125.3320	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6a]CH)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6a]CH)(CH3)(CCH)(H)	C(CCH)(H)2	126.0000	0.000	1	126.0000	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C(CCH)(H)2	125.1900	0.000	1	125.1900	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C(CCH)(H)2	127.8790	0.000	1	127.8790	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	C(CCH)(H)2	126.7780	0.000	1	126.7780	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCH)(H)2	127.2655	0.654	2	127.2655	0.428	2	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCCH)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCCH)(CCH)(H)	C(CCH)(H)2	124.8620	0.000	1	124.8620	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	C(CCH)(H)2	124.7357	0.290	3	124.7357	0.084	3	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CHHN)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CHHN)(CH3)(CCH)(H)	C(CCH)(H)2	124.8140	1.749	2	124.8140	3.060	2	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CN[5]CH)(CCHH)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CN[5]CH)(CCHH)(CCH)(H)	C(CCH)(H)2	124.1035	1.173	2	124.1035	1.376	2	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(H)	C(CSiHH)(CCCO)(CCH)(H)	C(CCH)(H)2	C(CCCH)(CHH)(H)	C(CSiHH)(CCCO)(CCH)(H)	C(CCH)(H)2	125.6170	0.000	1	125.6170	0.000	1	126.2984	4.573	46	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-1:	C-3:H-1:H-1:	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(O)	C(CCH)(H)2	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(O)	C(CCH)(H)2	127.1620	0.000	1	127.1620	0.000	1	127.1620	0.000	1	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C-4:S-4:C-3:H-1:	C-3:H-1:H-1:	C(CCHS)(CHH)(H)	C(CC[6a]HO)(SC3)(CCH)(H)	C(CCH)(H)2	C(CCHS)(CHH)(H)	C(CC[6a]HO)(SC3)(CCH)(H)	C(CCH)(H)2	124.6060	0.130	2	124.6060	0.017	2	124.6060	0.017	2	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[3]-4:N-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[3]HN)(CHH)(H)	C(C[3]C[3]2H)(NCHH)(CCH)(H)	C(CCH)(H)2	C(CC[3]HN)(CHH)(H)	C(C[3]C[3]2H)(NCHH)(CCH)(H)	C(CCH)(H)2	125.1435	3.047	2	125.1435	9.284	2	125.1435	9.284	2	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CCH)(H)2	126.0996	1.987	5	126.0996	3.947	5	126.6616	6.903	33	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C(CCH)(H)2	127.2640	0.000	1	127.2640	0.000	1	126.6616	6.903	33	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C(CCH)(H)2	126.4990	0.000	1	126.4990	0.000	1	126.6616	6.903	33	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C(CCH)(H)2	124.3960	0.000	1	124.3960	0.000	1	126.6616	6.903	33	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CCH)(H)2	125.8775	1.172	2	125.8775	1.373	2	126.6616	6.903	33	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C(CCH)(H)2	125.9410	0.000	1	125.9410	0.000	1	126.6616	6.903	33	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CCH)(H)2	126.4260	0.000	1	126.4260	0.000	1	126.6616	6.903	33	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C(CCH)(H)2	124.9162	0.938	12	124.9162	0.879	12	126.6616	6.903	33	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CCH)(H)2	131.1547	0.279	7	131.1547	0.078	7	126.6616	6.903	33	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(H)	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[5]CH)(CHH)(H)	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C(CCH)(H)2	124.9880	1.100	2	124.9880	1.211	2	126.6616	6.903	33	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6,6]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6,6]CH)(CHH)(H)	C(C[6,6]C[5,6,6]C[6]2)(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[6,6]CH)(CHH)(H)	C(C[6,6]C[5,6,6]C[6]2)(CH3)(CCH)(H)	C(CCH)(H)2	127.1000	0.000	1	127.1000	0.000	1	127.1000	0.000	1	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]N[6]H)(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]N[6]H)(CH3)(CCH)(H)	C(CCH)(H)2	127.1995	0.729	2	127.1995	0.531	2	124.1472	30.063	8	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCHO)(CCH)(H)	C(CCH)(H)2	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCHO)(CCH)(H)	C(CCH)(H)2	125.9920	0.000	1	125.9920	0.000	1	124.1472	30.063	8	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	C(CCH)(H)2	126.6435	4.601	2	126.6435	21.171	2	124.1472	30.063	8	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	C(CCH)(H)2	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	C(CCH)(H)2	124.8120	0.000	1	124.8120	0.000	1	124.1472	30.063	8	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6]CH)(CHH)(H)	C(C[6]S[6]2C)(CH3)(CCH)(H)	C(CCH)(H)2	C(CC[6]CH)(CHH)(H)	C(C[6]S[6]2C)(CH3)(CCH)(H)	C(CCH)(H)2	117.3440	7.825	2	117.3440	61.228	2	124.1472	30.063	8	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	N-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCHN)(CHH)(H)	C(NCHH)(CH3)(CCH)(H)	C(CCH)(H)2	C(CCHN)(CHH)(H)	C(NCHH)(CH3)(CCH)(H)	C(CCH)(H)2	125.3440	0.000	1	125.3440	0.000	1	125.3440	0.000	1	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:H-1:	Si-4:C-4:C-3:H-1:	C-3:F-1:F-1:	C(CSiCH)(CFF)(H)	C(SiC[6a]CC)(CHHO)(CCH)(H)	C(CCH)(F)2	C(CSiCH)(CFF)(H)	C(SiC[6a]CC)(CHHO)(CCH)(H)	C(CCH)(F)2	124.5780	0.000	1	124.5780	0.000	1	124.5780	0.000	1	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:1:1:	C-4:C-3:I-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(I)	C(CCHH)(CH3)(CCI)(H)	C(CCI)(H)2	C(CCCH)(CHH)(I)	C(CCHH)(CH3)(CCI)(H)	C(CCI)(H)2	126.4400	0.605	4	126.4400	0.366	4	126.4400	0.366	4	126.1836	7.156	99	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-2:H-1:	C(CCCH)(CCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCH)(CC)(H)	C(CCCH)(CCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCH)(CC)(H)	127.1400	0.000	1	127.1400	0.000	1	127.1400	0.000	1	125.0583	5.622	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:O-2:H-1:	C(CC[5]CH)(CHO)(H)	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C(CCH)(OC)(H)	C(CC[5]CH)(CHO)(H)	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C(CCH)(OC)(H)	123.0065	0.156	2	123.0065	0.024	2	123.0065	0.024	2	125.0583	5.622	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:2:1:	C-4:C-3:H-1:	Si-4:Si-4:C-3:H-1:	C-3:O-2:H-1:	C(CSi2H)(CHO)(H)	C(SiC[6a]CC)(SiC[6a]3)(CCH)(H)	C(CCH)(OC)(H)	C(CSi2H)(CHO)(H)	C(SiC[6a]CC)(SiC[6a]3)(CCH)(H)	C(CCH)(OC)(H)	127.0800	0.000	1	127.0800	0.000	1	127.0800	0.000	1	125.0583	5.622	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:Br-1:	C[6]-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]CH)(CC[6a]H)(Br)	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	C(C[6a]C[6a]2)(CBrC)(H)	C(CC[6]CH)(CC[6a]H)(Br)	C(C[6]C[6]2H)(CHHN)(CBrC)(H)	C(C[6a]C[6a]2)(CBrC)(H)	127.1060	3.815	4	127.1060	14.556	4	127.1060	14.556	4	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCH)2(H)	124.0300	0.000	1	124.0300	0.000	1	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCH)(CNO)(H)	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCH)(CNO)(H)	126.5240	0.000	1	126.5240	0.000	1	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCH)2(H)	127.9720	0.000	1	127.9720	0.000	1	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CN[5]O)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CN[5]O)(CCH)(H)	126.9325	0.496	2	126.9325	0.246	2	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHH)(CHHO)(CCH)(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCHH)(CHHO)(CCH)(H)	C(CCH)2(H)	127.0565	2.666	2	127.0565	7.110	2	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHN)(CC3)(CCH)(H)	C(CCC)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHN)(CC3)(CCH)(H)	C(CCC)(CCH)(H)	128.7110	0.000	1	128.7110	0.000	1	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCH)(COO)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCH)(COO)(H)	128.5380	0.000	1	128.5380	0.000	1	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCH)2(H)	126.7175	2.410	11	126.7175	5.809	11	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CN[5]O)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CN[5]O)(CCH)(H)	126.5960	0.000	1	126.5960	0.000	1	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CC[4]CH)(CCCO)(CCH)(H)	C(CCH)2(H)	C(CCCH)(CCH)(H)	C(CC[4]CH)(CCCO)(CCH)(H)	C(CCH)2(H)	128.0400	0.000	1	128.0400	0.000	1	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CN[5]O)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CN[5]O)(CCH)(H)	127.1660	0.000	1	127.1660	0.000	1	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(H)	C(CSiCO)(CH3)(CCH)(H)	C(CC[6a]O)(CCH)(H)	C(CCCH)(CCH)(H)	C(CSiCO)(CH3)(CCH)(H)	C(CC[6a]O)(CCH)(H)	124.8120	0.000	1	124.8120	0.000	1	126.8442	3.787	24	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:N-3:H-1:	C(CCCH)(CHN)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCH)(NCH)(H)	C(CCCH)(CHN)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCH)(NCH)(H)	129.0045	1.134	4	129.0045	1.286	4	128.7114	1.394	5	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:N-3:H-1:	C(CCCH)(CHN)(H)	C(CC[6a]CO)(CH3)(CCH)(H)	C(CCH)(NCH)(H)	C(CCCH)(CHN)(H)	C(CC[6a]CO)(CH3)(CCH)(H)	C(CCH)(NCH)(H)	127.5390	0.000	1	127.5390	0.000	1	128.7114	1.394	5	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CCH)(COO)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CCH)(COO)(H)	126.3095	0.071	2	126.3095	0.005	2	125.0523	1.311	12	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C(CCH)(CHN)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C(CCH)(CHN)(H)	124.4695	0.510	4	124.4695	0.260	4	125.0523	1.311	12	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CCH)(COO)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C(CCH)(COO)(H)	124.5815	2.621	2	124.5815	6.871	2	125.0523	1.311	12	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CCH)(COO)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C(CCH)(COO)(H)	125.4560	0.000	1	125.4560	0.000	1	125.0523	1.311	12	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C(CCH)2(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C(CCH)2(H)	126.1660	0.000	1	126.1660	0.000	1	125.0523	1.311	12	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	C(CCH)(COO)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	C(CCH)(COO)(H)	124.6730	0.337	2	124.6730	0.113	2	125.0523	1.311	12	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CF3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CF3)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	123.7840	0.000	1	123.7840	0.000	1	124.2430	3.816	3	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	122.5600	0.000	1	122.5600	0.000	1	124.2430	3.816	3	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.3850	0.000	1	126.3850	0.000	1	124.2430	3.816	3	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6]CH)(CCH)(H)	C(C[6]C[4,6]C[6]H)(CCCO)(CCH)(H)	C(CCH)2(H)	C(CC[6]CH)(CCH)(H)	C(C[6]C[4,6]C[6]H)(CCCO)(CCH)(H)	C(CCH)2(H)	128.3830	0.000	1	128.3830	0.000	1	127.0150	8.320	3	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C(CCH)2(H)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C(CCH)2(H)	123.7010	0.000	1	123.7010	0.000	1	127.0150	8.320	3	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]C)(CCHH)(CCH)(H)	C(CCH)(COO)(H)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]C)(CCHH)(CCH)(H)	C(CCH)(COO)(H)	128.9610	0.000	1	128.9610	0.000	1	127.0150	8.320	3	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]CH)(CC[6a]H)(H)	C(C[6]C[6]2H)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6]CH)(CC[6a]H)(H)	C(C[6]C[6]2H)(CHHN)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.0713	1.196	3	126.0713	1.431	3	126.0713	1.431	3	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:H-1:	C[6]-4:S-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]HS)(CC[6a]H)(H)	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[6]HS)(CC[6a]H)(H)	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.9730	0.000	1	124.9730	0.000	1	124.9730	0.000	1	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCH)(CCO)(H)	C(CCCH)(CCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCH)(CCO)(H)	114.9600	0.000	1	114.9600	0.000	1	116.9294	6.759	9	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CC[6,6]H)(CCO)(H)	C(CCCH)(CCH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CC[6,6]H)(CCO)(H)	117.6645	3.241	2	117.6645	10.502	2	116.9294	6.759	9	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCH)(CCO)(H)	C(CCCH)(CCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCH)(CCO)(H)	114.6543	0.119	3	114.6543	0.014	3	116.9294	6.759	9	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(O)	C(CCHS)(CH3)(CCO)(H)	C(CCH)(CCO)(H)	C(CCCH)(CCH)(O)	C(CCHS)(CH3)(CCO)(H)	C(CCH)(CCO)(H)	117.5860	0.000	1	117.5860	0.000	1	116.9294	6.759	9	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(O)	C(CC[5]HH)(CH3)(CCO)(H)	C(CC[5]H)(CCO)(H)	C(CCCH)(CCH)(O)	C(CC[5]HH)(CH3)(CCO)(H)	C(CC[5]H)(CCO)(H)	119.8200	0.000	1	119.8200	0.000	1	116.9294	6.759	9	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(O)	C(CC[6a]ClH)(CCHH)(CCO)(H)	C(CCH)(CCO)(H)	C(CCCH)(CCH)(O)	C(CC[6a]ClH)(CCHH)(CCO)(H)	C(CCH)(CCO)(H)	120.7070	0.000	1	120.7070	0.000	1	116.9294	6.759	9	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	N-3:C-3:O-1:	C(CCCH)(CNO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(NC[6a]H)(CCO)(O)	C(CCCH)(CNO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(NC[6a]H)(CCO)(O)	115.7590	0.000	1	115.7590	0.000	1	115.7590	0.000	1	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:1:	C-4:C-3:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6]CH)(CCH)(O)	C(C[6]C[6]2H)(CHHN)(CCO)(H)	C(CC[6a]H)(CCO)(H)	C(CC[6]CH)(CCH)(O)	C(C[6]C[6]2H)(CHHN)(CCO)(H)	C(CC[6a]H)(CCO)(H)	121.6810	0.000	1	121.6810	0.000	1	121.6810	0.000	1	124.9036	16.917	66	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:3:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:N-3:	C(CCCH)(CCN)(H)	C(CH3)2(CCH)(H)	C(CCH)(CNO)(NCH)	C(CCCH)(CCN)(H)	C(CH3)2(CCH)(H)	C(CCH)(CNO)(NCH)	128.5710	0.000	1	128.5710	0.000	1	128.5710	0.000	1	128.5710	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CC[5]O)(CH3)(CCH)	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CC[5]O)(CH3)(CCH)	129.1620	0.974	2	129.1620	0.949	2	126.7783	3.046	7	126.7783	3.046	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CN[5]O)(CH3)(CCH)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CN[5]O)(CH3)(CCH)	126.5180	0.000	1	126.5180	0.000	1	126.7783	3.046	7	126.7783	3.046	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	3:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:C-4:C-3:	C(CCCH)(CCC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CN[5]O)(CH3)(CCH)	C(CCCH)(CCC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CN[5]O)(CH3)(CCH)	125.6515	0.521	4	125.6515	0.272	4	126.7783	3.046	7	126.7783	3.046	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:F-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(F)	C(CC[6a]HO)(CCHH)(CCF)(H)	C(CH3)(CCF)(H)	C(CCCH)(CCH)(F)	C(CC[6a]HO)(CCHH)(CCF)(H)	C(CH3)(CCF)(H)	129.8450	0.000	1	129.8450	0.000	1	129.8450	0.000	1	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCCH)(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	126.3852	0.852	6	126.3852	0.725	6	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	127.7280	1.305	2	127.7280	1.704	2	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	127.2016	2.090	23	127.2016	4.368	23	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CC[6]CH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	C(CC[6]CH)(CCH)(H)	125.8512	0.452	4	125.8512	0.204	4	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCCN)(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCN)(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)	123.9500	0.000	1	123.9500	0.000	1	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CC[5]CH)(CCH)(H)	126.3100	0.000	1	126.3100	0.000	1	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCO)(CH3)(CCH)(H)	C(CH3)(CCH)(H)	126.8770	0.000	1	126.8770	0.000	1	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHH)(CF3)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHH)(CF3)(CCH)(H)	C(CCHN)(CCH)(H)	130.9280	0.000	1	130.9280	0.000	1	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	125.6630	0.639	2	125.6630	0.409	2	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	126.4080	0.000	1	126.4080	0.000	1	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	125.7043	0.879	3	125.7043	0.773	3	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHO)(CCH)(H)	127.5726	3.202	5	127.5726	10.254	5	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CH3)(CCH)(H)	127.3820	0.000	1	127.3820	0.000	1	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CC[5]HH)(CC3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[5]HH)(CC3)(CCH)(H)	C(CCCH)(CCH)(H)	130.7765	1.361	4	130.7765	1.851	4	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CC[5]HO)(CH3)(CCH)(H)	C(CC3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[5]HO)(CH3)(CCH)(H)	C(CC3)(CCH)(H)	122.3137	1.622	8	122.3137	2.632	8	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CC[6a]CN)(CH3)(CCH)(H)	C(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[6a]CN)(CH3)(CCH)(H)	C(CH3)(CCH)(H)	125.6600	0.000	1	125.6600	0.000	1	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	125.3358	1.282	4	125.3358	1.643	4	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CHHO)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CHHO)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	125.8910	0.935	2	125.8910	0.874	2	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(H)	C(CHHO)(CH3)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(H)	C(CHHO)(CH3)(CCH)(H)	C(CCHO)(CCH)(H)	125.9800	0.000	1	125.9800	0.000	1	126.4415	6.390	71	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C-4:N-4:C-3:H-1:	C-4:C-3:H-1:	C(CCHN)(CCH)(H)	C(CCHH)(NCCH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)	C(CCHH)(NCCH)(CCH)(H)	C(CCHH)(CCH)(H)	125.8960	0.000	1	125.8960	0.000	1	125.8960	0.000	1	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[3]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[3]CH)(CCH)(H)	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C(CH3)(CCH)(H)	C(CC[3]CH)(CCH)(H)	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	C(CH3)(CCH)(H)	127.8590	0.000	1	127.8590	0.000	1	127.8590	0.000	1	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	127.0946	2.475	25	127.0946	6.125	25	127.4443	5.263	36	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C(CCHH)(CCH)(H)	128.3682	2.128	4	128.3682	4.527	4	127.4443	5.263	36	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)	130.0145	0.295	2	130.0145	0.087	2	127.4443	5.263	36	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	125.7670	0.000	1	125.7670	0.000	1	127.4443	5.263	36	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Hf)(CC[5]CH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Hf)(CC[5]CH)(CCH)(H)	C(CCCH)(CCH)(H)	127.9535	0.152	2	127.9535	0.023	2	127.4443	5.263	36	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Zr)(CC[5]CH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Zr)(CC[5]CH)(CCH)(H)	C(CCCH)(CCH)(H)	127.7265	0.564	2	127.7265	0.318	2	127.4443	5.263	36	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	P-4:C-3:H-1:	C(CC[5]CH)(CHP)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(PO3)(CCH)(H)	C(CC[5]CH)(CHP)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C(PO3)(CCH)(H)	125.9510	0.000	1	125.9510	0.000	1	125.9510	0.000	1	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6]CH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[6]CH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	125.0280	1.269	3	125.0280	1.611	3	125.8004	2.507	5	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	C(CCCH)(CCH)(H)	125.8790	0.000	1	125.8790	0.000	1	125.8004	2.507	5	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCHO)(CCH)(H)	C(CH3)(CCH)(H)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCHO)(CCH)(H)	C(CH3)(CCH)(H)	128.0390	0.000	1	128.0390	0.000	1	125.8004	2.507	5	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C[4]-4:C-3:H-1:	C(CC[6]CH)(CC[4]H)(H)	C(C[6]C[6]N[6]H)(CCCO)(CCH)(H)	C(C[4]C[4,6]N[4]H)(CCH)(H)	C(CC[6]CH)(CC[4]H)(H)	C(C[6]C[6]N[6]H)(CCCO)(CCH)(H)	C(C[4]C[4,6]N[4]H)(CCH)(H)	132.2400	0.000	1	132.2400	0.000	1	132.2400	0.000	1	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:1:	C-4:C-3:H-1:	S-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCHS)(CCH)(H)	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHH)(CCH)(H)	C(CCHS)(CCH)(H)	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHH)(CCH)(H)	121.5360	0.496	2	121.5360	0.246	2	121.5360	0.246	2	126.7160	6.499	119	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-2:	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CH3)(CCH)(CC)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CH3)(CCH)(CC)	130.2220	0.000	1	130.2220	0.000	1	128.6345	5.040	2	129.1568	4.989	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-2:	C(CCCH)(CCC)(H)	C(CH3)2(CCH)(H)	C(CH3)(CCH)(COs)	C(CCCH)(CCC)(H)	C(CH3)2(CCH)(H)	C(CH3)(CCH)(COs)	127.0470	0.000	1	127.0470	0.000	1	128.6345	5.040	2	129.1568	4.989	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:N-2:	C(CCCH)(CCN)(H)	C(CH3)2(CCH)(H)	C(CCHO)(CCH)(NS)	C(CCCH)(CCN)(H)	C(CH3)2(CCH)(H)	C(CCHO)(CCH)(NS)	127.0980	0.000	1	127.0980	0.000	1	127.0980	0.000	1	129.1568	4.989	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:2:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:O-2:	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CH3)(CCH)(H)	C(CC[5]HH)(CCH)(OSi)	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CH3)(CCH)(H)	C(CC[5]HH)(CCH)(OSi)	132.3390	0.000	1	132.3390	0.000	1	132.3390	0.000	1	129.1568	4.989	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:2:	C-4:C-3:H-1:	Si-4:C-4:C-3:H-1:	C-4:C-3:O-2:	C(CSiCH)(CCO)(H)	C(SiC[6a]CC)(CCCH)(CCH)(H)	C(CCHO)(CCH)(OSi)	C(CSiCH)(CCO)(H)	C(SiC[6a]CC)(CCCH)(CCH)(H)	C(CCHO)(CCH)(OSi)	129.0780	0.000	1	129.0780	0.000	1	129.0780	0.000	1	129.1568	4.989	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C(CCCH)(CCC)(H)	C(CCCH)(CCHH)(CCH)(H)	C(CCHH)(CCH)(COO)	C(CCCH)(CCC)(H)	C(CCCH)(CCHH)(CCH)(H)	C(CCHH)(CCH)(COO)	131.9680	0.000	1	131.9680	0.000	1	129.2650	5.051	4	126.0967	14.736	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CH3)(CCH)2	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CH3)(CCH)2	127.8470	1.952	2	127.8470	3.809	2	129.2650	5.051	4	126.0967	14.736	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CH3)(CCH)2	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CH3)(CCH)2	129.3980	0.000	1	129.3980	0.000	1	129.2650	5.051	4	126.0967	14.736	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C(CC[5]CH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C(CH3)(CCH)(CHO)	C(CC[5]CH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C(CH3)(CCH)(CHO)	125.8140	0.000	1	125.8140	0.000	1	125.5573	0.296	3	126.0967	14.736	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CCHH)(CCH)(COO)	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C(CCHH)(CCH)(COO)	124.9320	0.000	1	124.9320	0.000	1	125.5573	0.296	3	126.0967	14.736	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CH3)(CCH)(COO)	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C(CH3)(CCH)(COO)	125.9260	0.000	1	125.9260	0.000	1	125.5573	0.296	3	126.0967	14.736	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:3:3:	C-4:C-3:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:	C(CCCH)(CCC)(O)	C(CCHN)(CH3)(CCO)(H)	C(CH3)(CCH)(CCO)	C(CCCH)(CCC)(O)	C(CCHN)(CH3)(CCO)(H)	C(CH3)(CCH)(CCO)	120.5690	0.078	2	120.5690	0.006	2	120.5690	0.006	2	126.0967	14.736	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCHH)(CH3)(CCH)	128.8500	1.253	6	128.8500	1.571	6	128.3374	1.579	18	128.2621	1.619	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	C(CCHO)(CH3)(CCH)	127.5900	0.295	3	127.5900	0.087	3	128.3374	1.579	18	128.2621	1.619	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHH)(CH3)(CCH)	128.3580	1.599	2	128.3580	2.558	2	128.3374	1.579	18	128.2621	1.619	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHO)(CH3)(CCH)	128.6188	1.443	4	128.6188	2.082	4	128.3374	1.579	18	128.2621	1.619	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)	C(CHHO)(CH3)(CCH)(H)	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)	C(CHHO)(CH3)(CCH)(H)	C(CCHH)(CH3)(CCH)	128.5510	0.679	2	128.5510	0.461	2	128.3374	1.579	18	128.2621	1.619	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CCC)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	C(CH3)2(CCH)	C(CCCH)(CCC)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	C(CH3)2(CCH)	125.9100	0.000	1	125.9100	0.000	1	128.3374	1.579	18	128.2621	1.619	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-4:Si-4:C-3:	C(CCCH)(CSiC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCHH)(SiC3)(CCH)	C(CCCH)(CSiC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C(CCHH)(SiC3)(CCH)	129.5380	0.000	1	129.5380	0.000	1	129.5380	0.000	1	128.2621	1.619	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:1:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	S-4:Si-4:C-3:	C(CCCH)(CSiS)(H)	C(CH3)2(CCH)(H)	C(SC[6a]NO)(SiC3)(CCH)	C(CCCH)(CSiS)(H)	C(CH3)2(CCH)(H)	C(SC[6a]NO)(SiC3)(CCH)	126.9465	0.576	2	126.9465	0.332	2	126.9465	0.332	2	128.2621	1.619	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:C-2:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CCHH)2(CCH)(CN)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CCHH)2(CCH)(CN)	C(CCH)(H)2	127.5630	0.000	1	127.5630	0.000	1	127.5630	0.000	1	126.4807	0.682	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CCCO)(CHH)(H)	C(CCCH)(CCHH)(CCH)(OH)	C(CCH)(H)2	C(CCCO)(CHH)(H)	C(CCCH)(CCHH)(CCH)(OH)	C(CCH)(H)2	126.5920	0.000	1	126.5920	0.000	1	126.2073	0.115	7	126.4807	0.682	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCH)(H)2	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCH)(H)2	126.1870	0.496	2	126.1870	0.246	2	126.2073	0.115	7	126.4807	0.682	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CCCO)(CHH)(H)	C(CC[6a]CO)(CCHH)(CCH)(OC)	C(CCH)(H)2	C(CCCO)(CHH)(H)	C(CC[6a]CO)(CCHH)(CCH)(OC)	C(CCH)(H)2	126.2810	0.000	1	126.2810	0.000	1	126.2073	0.115	7	126.4807	0.682	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CCCO)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(OH)	C(CCH)(H)2	C(CCCO)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(OH)	C(CCH)(H)2	126.2430	0.211	2	126.2430	0.044	2	126.2073	0.115	7	126.4807	0.682	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CCCO)(CHH)(H)	C(CH3)2(CCH)(OC)	C(CCH)(H)2	C(CCCO)(CHH)(H)	C(CH3)2(CCH)(OC)	C(CCH)(H)2	125.7180	0.000	1	125.7180	0.000	1	126.2073	0.115	7	126.4807	0.682	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	C(CCH)(H)2	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	C(CCH)(H)2	125.5260	0.000	1	125.5260	0.000	1	126.2230	0.972	2	126.4807	0.682	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	C(CCH)(H)2	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	C(CCH)(H)2	126.9200	0.000	1	126.9200	0.000	1	126.2230	0.972	2	126.4807	0.682	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:1:1:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CC[6]CO)(CHH)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(OH)	C(CCH)(H)2	C(CC[6]CO)(CHH)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(OH)	C(CCH)(H)2	126.8175	1.282	4	126.8175	1.643	4	126.8175	1.643	4	126.4807	0.682	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:2:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:O-2:H-1:	C(CCCO)(CHO)(H)	C(CF3)2(CCH)(OH)	C(CCH)(OC)(H)	C(CCCO)(CHO)(H)	C(CF3)2(CCH)(OH)	C(CCH)(OC)(H)	120.8750	0.000	1	120.8750	0.000	1	120.8750	0.000	1	120.8750	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:C-3:H-1:	C(CCCO)(CCH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCH)(COO)(H)	C(CCCO)(CCH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CCH)(COO)(H)	129.0160	0.000	1	129.0160	0.000	1	128.0960	1.693	2	128.0960	1.693	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:C-3:H-1:	C(CCCO)(CCH)(H)	C(CHHN)(CH3)(CCH)(OH)	C(CCH)2(H)	C(CCCO)(CCH)(H)	C(CHHN)(CH3)(CCH)(OH)	C(CCH)2(H)	127.1760	0.000	1	127.1760	0.000	1	128.0960	1.693	2	128.0960	1.693	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CC[5,6]HO)(CCH)(H)	C(CCCO)(CCH)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CC[5,6]HO)(CCH)(H)	125.2020	1.208	2	125.2020	1.459	2	126.0217	2.745	3	128.8914	13.202	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:	C(CCCO)(CCH)(H)	C(CH3)2(CCH)(OC)	C(CC[6]HH)(CCH)(H)	C(CCCO)(CCH)(H)	C(CH3)2(CCH)(OC)	C(CC[6]HH)(CCH)(H)	127.6610	0.000	1	127.6610	0.000	1	126.0217	2.745	3	128.8914	13.202	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	P-4:C-3:Br-1:	C(CCCO)(CBrP)(H)	C(CH3)2(CCH)(OH)	C(PC[6a]2O)(CCH)(Br)	C(CCCO)(CBrP)(H)	C(CH3)2(CCH)(OH)	C(PC[6a]2O)(CCH)(Br)	129.8280	0.000	1	129.8280	0.000	1	129.8280	0.000	1	128.8914	13.202	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	Si-4:C-3:H-1:	C(CCCO)(CSiH)(H)	C(CC3)(CH3)(CCH)(OH)	C(SiC[6a]3)(CCH)(H)	C(CCCO)(CSiH)(H)	C(CC3)(CH3)(CCH)(OH)	C(SiC[6a]3)(CCH)(H)	127.6440	0.000	1	127.6440	0.000	1	127.6440	0.000	1	128.8914	13.202	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	4:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:O-2:	C-4:C-3:H-1:	C(CC[5]CO)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	C(CCHO)(CCH)(H)	C(CC[5]CO)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	C(CCHO)(CCH)(H)	133.3515	2.607	2	133.3515	6.797	2	133.3515	6.797	2	128.8914	13.202	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	P-4:C-3:C-3:	C(CCCO)(CCP)(H)	C(CH3)2(CCH)(OH)	C(PC[6a]2O)(CCH)(CCP)	C(CCCO)(CCP)(H)	C(CH3)2(CCH)(OH)	C(PC[6a]2O)(CCH)(CCP)	133.5637	0.421	4	133.5637	0.177	4	133.5637	0.177	4	133.5637	0.177	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:2:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-4:C-4:C-3:	C(CCCO)(CCC)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CH3)2(CCH)	C(CCCO)(CCC)(H)	C(CCHH)(CH3)(CCH)(OH)	C(CH3)2(CCH)	129.4590	0.000	1	129.4590	0.000	1	129.4590	0.000	1	129.4590	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CCHH)(CH3)(CCH)(CCO)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CH3)(CCH)(CCO)	C(CCH)(H)2	126.8890	0.000	1	126.8890	0.000	1	127.2997	0.802	3	127.2997	0.802	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CCHH)(CHHS)(CCH)(COO)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CHHS)(CCH)(COO)	C(CCH)(H)2	126.6830	0.000	1	126.6830	0.000	1	127.2997	0.802	3	127.2997	0.802	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CH3)2(CCH)(COO)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CH3)2(CCH)(COO)	C(CCH)(H)2	128.3270	0.000	1	128.3270	0.000	1	127.2997	0.802	3	127.2997	0.802	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:3:	3:3:1:	C-4:C-3:H-1:	C[6]-4:C[6]-4:B[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(CB[6]C[6]2)(CC[6a]H)(H)	C(C[6]C[6]2H)2(B[6]O[6]2)(CCH)	C(C[6a]C[6a]2)(CCH)(H)	C(CB[6]C[6]2)(CC[6a]H)(H)	C(C[6]C[6]2H)2(B[6]O[6]2)(CCH)	C(C[6a]C[6a]2)(CCH)(H)	127.4190	0.000	1	127.4190	0.000	1	127.4190	0.000	1	127.4190	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CH3)2(CCH)(CCO)	C(CCCH)(CCH)(H)	C(CC3)(CCH)(H)	C(CH3)2(CCH)(CCO)	C(CCCH)(CCH)(H)	127.1061	1.155	12	127.1061	1.333	12	127.1061	1.333	12	126.9208	3.731	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	P-4:C-3:H-1:	C(CC3)(CHP)(H)	C(CCHH)2(CCH)(COO)	C(PC[6a]3)(CCH)(H)	C(CC3)(CHP)(H)	C(CCHH)2(CCH)(COO)	C(PC[6a]3)(CCH)(H)	121.8750	0.000	1	121.8750	0.000	1	121.8750	0.000	1	126.9208	3.731	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:3:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:	C(CCCN)(CCH)(H)	C(CCHH)2(CCH)(NHS)	C(CCHH)(CCH)(H)	C(CCCN)(CCH)(H)	C(CCHH)2(CCH)(NHS)	C(CCHH)(CCH)(H)	129.7430	0.000	1	129.7430	0.000	1	129.7430	0.000	1	126.9208	3.731	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	2:3:2:	C-4:C-3:O-1:	C-4:C-4:C-4:C-3:	N-2:C-3:C-2:	C(CC3)(CCN)(O)	C(CH3)3(CCO)	C(NC[5,6])(CCO)(CN)	C(CC3)(CCN)(O)	C(CH3)3(CCO)	C(NC[5,6])(CCO)(CN)	122.2610	0.000	1	122.2610	0.000	1	122.2610	0.000	1	122.2610	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	2:3:3:	C-4:C-3:O-1:	C-4:C-4:C-4:C-3:	N-2:C-3:N-3:	C(CC3)(CNN)(O)	C(CH3)3(CCO)	C(NC[6a])(CCO)(NCS)	C(CC3)(CNN)(O)	C(CH3)3(CCO)	C(NC[6a])(CCO)(NCS)	121.0410	0.000	1	121.0410	0.000	1	121.0410	0.000	1	121.0410	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	2:4:3:	C-4:C-3:F-1:	C-4:C-4:C-4:C-3:	O-2:C-4:C-3:	C(CC3)(CCO)(F)	C(CH3)3(CCF)	C(OC[6a])(CC3)(CCF)	C(CC3)(CCO)(F)	C(CH3)3(CCF)	C(OC[6a])(CC3)(CCF)	135.1250	0.000	1	135.1250	0.000	1	135.1250	0.000	1	135.1250	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CCHH)(CC3)(CH3)(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CC3)(CH3)(CCH)	C(CCH)(H)2	128.5540	0.000	1	128.5540	0.000	1	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CCHH)(CCHN)(CH3)(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CCHN)(CH3)(CCH)	C(CCH)(H)2	127.5145	0.325	2	127.5145	0.105	2	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CCHH)(CCHO)(CH3)(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CCHH)(CCHO)(CH3)(CCH)	C(CCH)(H)2	128.9147	1.578	8	128.9147	2.490	8	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CCHN)(CH3)2(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CCHN)(CH3)2(CCH)	C(CCH)(H)2	127.1570	0.809	2	127.1570	0.654	2	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CCHO)(CH3)2(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CCHO)(CH3)2(CCH)	C(CCH)(H)2	128.3373	0.297	3	128.3373	0.088	3	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)(CH3)(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)(CH3)(CCH)	C(CCH)(H)2	129.2940	2.257	2	129.2940	5.094	2	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)2(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)2(CCH)	C(CCH)(H)2	129.1260	0.000	1	129.1260	0.000	1	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CC[6a]CO)(CH3)2(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CC[6a]CO)(CH3)2(CCH)	C(CCH)(H)2	127.6860	1.563	2	127.6860	2.442	2	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CC[6a]HN)(CHHP)(CH3)(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CC[6a]HN)(CHHP)(CH3)(CCH)	C(CCH)(H)2	126.9830	0.000	1	126.9830	0.000	1	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCH)	C(CCH)(H)2	127.6350	0.000	1	127.6350	0.000	1	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CC[6a]HO)(CHHS)(CH3)(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CC[6a]HO)(CHHS)(CH3)(CCH)	C(CCH)(H)2	126.0010	0.000	1	126.0010	0.000	1	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	C(CCH)(H)2	125.7410	0.000	1	125.7410	0.000	1	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(H)	C(CPtHH)(CH3)2(CCH)	C(CCH)(H)2	C(CC3)(CHH)(H)	C(CPtHH)(CH3)2(CCH)	C(CCH)(H)2	127.9877	0.289	3	127.9877	0.084	3	128.1299	1.849	28	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:H-1:I-1:	C(CC3)(CHI)(H)	C(CC[6a]HO)(CH3)2(CCH)	C(CCH)(H)(I)	C(CC3)(CHI)(H)	C(CC[6a]HO)(CH3)2(CCH)	C(CCH)(H)(I)	125.3715	0.187	2	125.3715	0.035	2	125.3715	0.035	2	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C-4:Si-4:C-4:C-3:	C-3:H-1:H-1:	C(CSiCC)(CHH)(H)	C(CCHN)(SiC3)(CH3)(CCH)	C(CCH)(H)2	C(CSiCC)(CHH)(H)	C(CCHN)(SiC3)(CH3)(CCH)	C(CCH)(H)2	128.6545	0.005	2	128.6545	0.000	2	128.6545	0.000	2	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[5,5]-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[5,5]CC)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C(CCH)(H)2	C(CC[5,5]CC)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C(CCH)(H)2	123.4533	6.777	3	123.4533	45.931	3	123.4533	45.931	3	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[5,6]-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[5,6]CC)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	C(CCH)(H)2	C(CC[5,6]CC)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	C(CCH)(H)2	126.4260	0.000	1	126.4260	0.000	1	126.4260	0.000	1	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CH3)2(CCH)	C(CCH)(H)2	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CH3)2(CCH)	C(CCH)(H)2	126.8020	0.000	1	126.8020	0.000	1	126.9433	0.137	3	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:1:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CH3)2(CCH)	C(CCH)(H)2	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CH3)2(CCH)	C(CCH)(H)2	127.0140	0.495	2	127.0140	0.245	2	126.9433	0.137	3	127.5206	5.687	39	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	B-3:C-3:H-1:	C(CC3)(CBH)(H)	C(CH3)3(CCH)	C(BC[5]2)(CCH)(H)	C(CC3)(CBH)(H)	C(CH3)3(CCH)	C(BC[5]2)(CCH)(H)	129.2040	0.000	1	129.2040	0.000	1	129.2040	0.000	1	125.3513	25.965	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	C(CCH)(CCO)(H)	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	C(CCH)(CCO)(H)	128.2704	2.626	5	128.2704	6.898	5	128.9221	6.237	9	125.3513	25.965	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(H)	C(CCHH)(CHHO)(CH3)(CCH)	C(CCH)2(H)	C(CC3)(CCH)(H)	C(CCHH)(CHHO)(CH3)(CCH)	C(CCH)2(H)	131.4860	0.107	2	131.4860	0.012	2	128.9221	6.237	9	125.3513	25.965	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(H)	C(CC[3]HH)(CH3)2(CCH)	C(CCH)(CCO)(H)	C(CC3)(CCH)(H)	C(CC[3]HH)(CH3)2(CCH)	C(CCH)(CCO)(H)	126.3640	0.000	1	126.3640	0.000	1	128.9221	6.237	9	125.3513	25.965	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(H)	C(CH3)3(CCH)	C(CCH)(CCO)(H)	C(CC3)(CCH)(H)	C(CH3)3(CCH)	C(CCH)(CCO)(H)	129.6110	0.000	1	129.6110	0.000	1	128.9221	6.237	9	125.3513	25.965	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:H-1:	C[5]-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC[5]CC)(CCH)(H)	C(C[5]C[5]O[5]H)(CH3)2(CCH)	C(CCH)(CCO)(H)	C(CC[5]CC)(CCH)(H)	C(C[5]C[5]O[5]H)(CH3)2(CCH)	C(CCH)(CCO)(H)	128.2080	0.000	1	128.2080	0.000	1	128.2080	0.000	1	125.3513	25.965	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(O)	C(CC[6a]CH)(CH3)2(CCO)	C(CC[6a]C)(CCO)(H)	C(CC3)(CCH)(O)	C(CC[6a]CH)(CH3)2(CCO)	C(CC[6a]C)(CCO)(H)	124.0980	0.000	1	124.0980	0.000	1	119.8019	6.362	7	125.3513	25.965	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(O)	C(CH3)3(CCO)	C(CCH)(CCO)(H)	C(CC3)(CCH)(O)	C(CH3)3(CCO)	C(CCH)(CCO)(H)	118.8180	0.000	1	118.8180	0.000	1	119.8019	6.362	7	125.3513	25.965	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(O)	C(CH3)3(CCO)	C(CC[6a]H)(CCO)(H)	C(CC3)(CCH)(O)	C(CH3)3(CCO)	C(CC[6a]H)(CCO)(H)	117.3855	0.029	2	117.3855	0.001	2	119.8019	6.362	7	125.3513	25.965	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:1:	C-4:C-3:O-1:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(O)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	C(CC3)(CCH)(O)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	120.3087	1.774	3	120.3087	3.148	3	119.8019	6.362	7	125.3513	25.965	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:C-3:O-2:	C(CC3)(CCO)(H)	C(CH3)3(CCH)	C(CC[6a]O)(CCH)(OC)	C(CC3)(CCO)(H)	C(CH3)3(CCH)	C(CC[6a]O)(CCH)(OC)	129.9240	0.000	1	129.9240	0.000	1	129.9240	0.000	1	129.9240	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	3:4:3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:C-4:C-3:	C(CC3)(CCC)(H)	C(CH3)3(CCH)	C(CP[4]O)(CC3)(CCH)	C(CC3)(CCC)(H)	C(CH3)3(CCH)	C(CP[4]O)(CC3)(CCH)	132.7690	0.000	1	132.7690	0.000	1	132.7690	0.000	1	132.7690	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:2:3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	B-4:S-2:C-3:	C(CC3)(CBS)(H)	C(CH3)3(CCH)	C(BC[6a]2N)(SC[6a])(CCH)	C(CC3)(CBS)(H)	C(CH3)3(CCH)	C(BC[6a]2N)(SC[6a])(CCH)	132.3250	0.000	1	132.3250	0.000	1	134.3055	7.845	2	134.3055	7.845	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:2:3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	B-4:S-2:C-3:	C(CC3)(CBS)(H)	C(CH3)3(CCH)	C(BC[6a]2N[6])(SC[6a])(CCH)	C(CC3)(CBS)(H)	C(CH3)3(CCH)	C(BC[6a]2N[6])(SC[6a])(CCH)	136.2860	0.000	1	136.2860	0.000	1	134.3055	7.845	2	134.3055	7.845	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	B-4:C-3:H-1:	C(CC3)(CBH)(H)	C(CH3)3(CCH)	C(BC[6a]2C[5])(CCH)(H)	C(CC3)(CBH)(H)	C(CH3)3(CCH)	C(BC[6a]2C[5])(CCH)(H)	127.6690	0.000	1	127.6690	0.000	1	128.5070	1.404	2	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	B-4:C-3:H-1:	C(CC3)(CBH)(H)	C(CH3)3(CCH)	C(BC[6a]N[6]C)(CCH)(H)	C(CC3)(CBH)(H)	C(CH3)3(CCH)	C(BC[6a]N[6]C)(CCH)(H)	129.3450	0.000	1	129.3450	0.000	1	128.5070	1.404	2	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CC3)(CH3)2(CCH)	C(CC3)(CCH)(H)	C(CC3)(CCH)(H)	C(CC3)(CH3)2(CCH)	C(CC3)(CCH)(H)	127.6635	0.404	2	127.6635	0.163	2	127.0850	0.871	23	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CC3)(CH3)2(CCH)	C(CCo2C)(CCH)(H)	C(CC3)(CCH)(H)	C(CC3)(CH3)2(CCH)	C(CCo2C)(CCH)(H)	126.6350	0.000	1	126.6350	0.000	1	127.0850	0.871	23	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CCCH)(CH3)2(CCH)	C(CC3)(CCH)(H)	C(CC3)(CCH)(H)	C(CCCH)(CH3)2(CCH)	C(CC3)(CCH)(H)	126.2620	0.000	1	126.2620	0.000	1	127.0850	0.871	23	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CCCH)(CH3)2(CCH)	C(CC[6a]CC)(CCH)(H)	C(CC3)(CCH)(H)	C(CCCH)(CH3)2(CCH)	C(CC[6a]CC)(CCH)(H)	127.6890	0.000	1	127.6890	0.000	1	127.0850	0.871	23	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	C(CCHH)(CCH)(H)	124.9400	0.000	1	124.9400	0.000	1	127.0850	0.871	23	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	C(CCHO)(CCH)(H)	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	C(CCHO)(CCH)(H)	127.3563	0.483	3	127.3563	0.233	3	127.0850	0.871	23	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	C(CC[6]HH)(CCH)(H)	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	C(CC[6]HH)(CCH)(H)	127.7230	0.493	3	127.7230	0.243	3	127.0850	0.871	23	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CCHO)(CH3)2(CCH)	C(CCCH)(CCH)(H)	C(CC3)(CCH)(H)	C(CCHO)(CH3)2(CCH)	C(CCCH)(CCH)(H)	126.8497	1.062	9	126.8497	1.127	9	127.0850	0.871	23	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CC[6a]2H)(CHHO)(CH3)(CCH)	C(CH3)(CCH)(H)	C(CC3)(CCH)(H)	C(CC[6a]2H)(CHHO)(CH3)(CCH)	C(CH3)(CCH)(H)	127.5010	0.000	1	127.5010	0.000	1	127.0850	0.871	23	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(H)	C(CC[6a]CH)(CH3)2(CCH)	C(CH3)(CCH)(H)	C(CC3)(CCH)(H)	C(CC[6a]CH)(CH3)2(CCH)	C(CH3)(CCH)(H)	127.7170	0.000	1	127.7170	0.000	1	127.0850	0.871	23	127.1988	1.012	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:2:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:N-2:	C(CC3)(CCN)(H)	C(CH3)3(CCH)	C(CC3)(CCH)(NV)	C(CC3)(CCN)(H)	C(CH3)3(CCH)	C(CC3)(CCH)(NV)	134.9700	0.000	1	134.9700	0.000	1	134.9700	0.000	1	134.9700	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-3:C-3:	C(CC3)(CCC)(H)	C(CH3)3(CCH)	C(CC3)(CCH)(COO)	C(CC3)(CCC)(H)	C(CH3)3(CCH)	C(CC3)(CCH)(COO)	137.5540	0.000	1	137.5540	0.000	1	137.5540	0.000	1	132.6574	9.954	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	P-4:P-3:C-3:	C(CC3)(CPP)(H)	C(CH3)3(CCH)	C(PC[6a]CC)(PC[6a]Al)(CCH)	C(CC3)(CPP)(H)	C(CH3)3(CCH)	C(PC[6a]CC)(PC[6a]Al)(CCH)	130.9670	1.902	3	130.9670	3.619	3	131.4332	3.282	4	132.6574	9.954	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:3:3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	P-4:P-3:C-3:	C(CC3)(CPP)(H)	C(CH3)3(CCH)	C(PC[6a]CH)(PC[6a]Al)(CCH)	C(CC3)(CPP)(H)	C(CH3)3(CCH)	C(PC[6a]CH)(PC[6a]Al)(CCH)	132.8320	0.000	1	132.8320	0.000	1	131.4332	3.282	4	132.6574	9.954	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	B-4:P-4:C-3:	C(CC3)(CBP)(H)	C(CH3)3(CCH)	C(BC[6a]2F)(PC[6a]HH)(CCH)	C(CC3)(CBP)(H)	C(CH3)3(CCH)	C(BC[6a]2F)(PC[6a]HH)(CCH)	139.9620	0.000	1	139.9620	0.000	1	139.7035	0.134	2	131.7854	106.492	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	B-4:P-4:C-3:	C(CC3)(CBP)(H)	C(CH3)3(CCH)	C(BC[6a]2H)(PC[6a]HH)(CCH)	C(CC3)(CBP)(H)	C(CH3)3(CCH)	C(BC[6a]2H)(PC[6a]HH)(CCH)	139.4450	0.000	1	139.4450	0.000	1	139.7035	0.134	2	131.7854	106.492	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-4:C-3:	C(CC3)(CCC)(H)	C(CC3)(CH3)2(CCH)	C(CCo2C)(CH3)(CCH)	C(CC3)(CCC)(H)	C(CC3)(CH3)2(CCH)	C(CCo2C)(CH3)(CCH)	132.8100	0.000	1	132.8100	0.000	1	132.5160	0.173	2	131.7854	106.492	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:4:3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-4:C-4:C-3:	C(CC3)(CCC)(H)	C(CH3)3(CCH)	C(CMoCH)(CCHH)(CCH)	C(CC3)(CCC)(H)	C(CH3)3(CCH)	C(CMoCH)(CCHH)(CCH)	132.2220	0.000	1	132.2220	0.000	1	132.5160	0.173	2	131.7854	106.492	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	4:4:4:3:	4:4:3:	C-4:C-3:H-1:	N-4:C-4:C-4:C-3:	N-4:C-4:C-3:	C(CCCN)(CCN)(H)	C(NNiCH)(CH3)2(CCH)	C(NNiCH)(CH3)(CCH)	C(CCCN)(CCN)(H)	C(NNiCH)(CH3)2(CCH)	C(NNiCH)(CH3)(CCH)	114.4880	0.000	1	114.4880	0.000	1	114.4880	0.000	1	131.7854	106.492	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	5:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OH)(H)	C(C[6a]C[6a]2)(CCH)(H)	126.0400	0.000	1	126.0400	0.000	1	124.8767	2.011	3	124.8767	2.011	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	5:3:2:1:	3:3:1:	C-4:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OSi)(H)	C(C[6a]C[6a]2)(CCH)(H)	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OSi)(H)	C(C[6a]C[6a]2)(CCH)(H)	124.2950	1.411	2	124.2950	1.992	2	124.8767	2.011	3	124.8767	2.011	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	6:3:1:1:	4:3:1:	C-4:C-3:H-1:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5x3,5x5,20x6]HH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(H)2	C(CHHN)(CCH)(H)	C(CC[5x3,5x5,20x6]HH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(H)2	C(CHHN)(CCH)(H)	122.3460	0.000	1	122.3460	0.000	1	122.3460	0.000	1	122.3460	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:1:	6:3:3:1:	3:3:1:	C-4:C-3:H-1:	C[5x3,5x5,20x6]-6:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	C(CCH)2(H)	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	C(CCH)2(H)	119.8750	0.144	2	119.8750	0.021	2	119.8750	0.021	2	119.8750	0.021	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	2:3:1:	C-4:C-3:O-2:	C-3:Br-1:H-1:H-1:	I-2:C-3:H-1:	C(CBrHH)(CHI)(OS)	C(CCO)(Br)(H)2	C(IC[6a])(CCO)(H)	C(CBrHH)(CHI)(OS)	C(CCO)(Br)(H)2	C(IC[6a])(CCO)(H)	129.5750	0.000	1	129.5750	0.000	1	129.5750	0.000	1	129.5750	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	2:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	S-2:C-3:C-3:	C(CH3)(CCS)(OH)	C(CCO)(H)3	C(SC[5])(CCO)2	C(CH3)(CCS)(OH)	C(CCO)(H)3	C(SC[5])(CCO)2	124.4777	0.564	3	124.4777	0.318	3	122.0302	2.947	18	122.0302	2.947	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	2:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	S-2:C-3:C-3:	C(CH3)(CCS)(OH)	C(CCO)(H)3	C(SC[5a])(CCO)2	C(CH3)(CCS)(OH)	C(CCO)(H)3	C(SC[5a])(CCO)2	124.4880	0.569	2	124.4880	0.323	2	122.0302	2.947	18	122.0302	2.947	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	2:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	S-2:C-3:C-3:	C(CH3)(CCS)(OH)	C(CCO)(H)3	C(SC[6a])(CCO)2	C(CH3)(CCS)(OH)	C(CCO)(H)3	C(SC[6a])(CCO)2	123.3900	0.000	1	123.3900	0.000	1	122.0302	2.947	18	122.0302	2.947	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	2:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	S-2:C-3:C-3:	C(CH3)(CCS)(OMn)	C(CCO)(H)3	C(SC[5a])(CCO)2	C(CH3)(CCS)(OMn)	C(CCO)(H)3	C(SC[5a])(CCO)2	120.8919	0.431	8	120.8919	0.186	8	122.0302	2.947	18	122.0302	2.947	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	2:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	S-2:C-3:C-3:	C(CH3)(CCS)(ONi)	C(CCO)(H)3	C(SC[5])(CCO)2	C(CH3)(CCS)(ONi)	C(CCO)(H)3	C(SC[5])(CCO)2	121.0180	0.339	2	121.0180	0.115	2	122.0302	2.947	18	122.0302	2.947	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	2:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	S-2:C-3:C-3:	C(CH3)(CCS)(OZn)	C(CCO)(H)3	C(SC[5])(CCO)2	C(CH3)(CCS)(OZn)	C(CCO)(H)3	C(SC[5])(CCO)2	120.7870	0.561	2	120.7870	0.315	2	122.0302	2.947	18	122.0302	2.947	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	2:4:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-2:C-4:C-3:	C(CH3)(CCN)(NN)	C(CCN)(H)3	C(NC[6a])(CH3)(CCN)	C(CH3)(CCN)(NN)	C(CCN)(H)3	C(NC[6a])(CH3)(CCN)	119.1465	0.408	2	119.1465	0.166	2	119.1465	0.166	2	121.7893	21.037	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	2:4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	I-2:C-4:C-3:	C(CH3)(CCI)(OC)	C(CCO)(H)3	C(IC[6a])(CCCH)(CCO)	C(CH3)(CCI)(OC)	C(CCO)(H)3	C(IC[6a])(CCCH)(CCO)	127.0750	0.000	1	127.0750	0.000	1	127.0750	0.000	1	121.7893	21.037	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:1:1:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CCC)(H)2	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CCC)(H)2	122.4244	1.651	8	122.4244	2.726	8	122.4244	2.726	8	122.1749	4.048	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:1:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-1:O-1:	C(CH3)(COO)(NO)	C(CCN)(H)3	C(CCN)(O)2	C(CH3)(COO)(NO)	C(CCN)(H)3	C(CCN)(O)2	118.4510	0.000	1	118.4510	0.000	1	118.4510	0.000	1	122.1749	4.048	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:1:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CH3)(CHH)(OB)	C(CCO)(H)3	C(CCO)(H)2	C(CH3)(CHH)(OB)	C(CCO)(H)3	C(CCO)(H)2	123.9030	0.000	1	123.9030	0.000	1	123.9030	0.000	1	122.1749	4.048	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:C-2:H-1:	C(CH3)(CCH)(CH)	C(CCC)(H)3	C(CCC)(COs)(H)	C(CH3)(CCH)(CH)	C(CCC)(H)3	C(CCC)(COs)(H)	115.5930	0.000	1	115.5930	0.000	1	115.5930	0.000	1	119.5792	8.060	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(COO)(CC)	C(CCC)(H)3	C(CCC)(OC)(O)	C(CH3)(COO)(CC)	C(CCC)(H)3	C(CCC)(OC)(O)	114.0850	0.000	1	114.0850	0.000	1	114.0850	0.000	1	119.5792	8.060	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:H-1:	C(CH3)(CHN)(NN)	C(CCN)(H)3	C(CCN)(NN)(H)	C(CH3)(CHN)(NN)	C(CCN)(H)3	C(CCN)(NN)(H)	120.6620	0.000	1	120.6620	0.000	1	120.6620	0.000	1	119.5792	8.060	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(COO)(NN)	C(CCN)(H)3	C(CCN)(OC)(O)	C(CH3)(COO)(NN)	C(CCN)(H)3	C(CCN)(OC)(O)	118.3563	1.568	3	118.3563	2.458	3	118.2365	1.245	11	119.5792	8.060	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(COO)(NN)	C(CCN)(H)3	C(CCN)(OH)(O)	C(CH3)(COO)(NN)	C(CCN)(H)3	C(CCN)(OH)(O)	118.2157	1.221	6	118.2157	1.491	6	118.2365	1.245	11	119.5792	8.060	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(COO)(NO)	C(CCN)(H)3	C(CCN)(OC)(O)	C(CH3)(COO)(NO)	C(CCN)(H)3	C(CCN)(OC)(O)	118.1190	0.066	2	118.1190	0.004	2	118.2365	1.245	11	119.5792	8.060	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:N-2:H-1:	C(CH3)(CHN)(OC)	C(CCO)(H)3	C(CCO)(NC)(H)	C(CH3)(CHN)(OC)	C(CCO)(H)3	C(CCO)(NC)(H)	126.8250	0.000	1	126.8250	0.000	1	126.8250	0.000	1	119.5792	8.060	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:1:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-3:C-2:H-1:	C(CH3)(CCH)(SC)	C(CCS)(H)3	C(CCS)(CC)(H)	C(CH3)(CCH)(SC)	C(CCS)(H)3	C(CCS)(CC)(H)	121.8537	0.410	7	121.8537	0.168	7	121.8537	0.168	7	119.5792	8.060	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:2:	C-4:C-3:S-2:	C-3:F-1:F-1:F-1:	C-3:S-2:C-2:	C(CF3)(CCS)(SAu)	C(CCS)(F)3	C(CCS)(SAu)(CN)	C(CF3)(CCS)(SAu)	C(CCS)(F)3	C(CCS)(SAu)(CN)	120.1135	0.180	2	120.1135	0.033	2	122.7794	2.514	18	122.7794	2.514	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:2:	C-4:C-3:S-2:	C-3:F-1:F-1:F-1:	C-3:S-2:C-2:	C(CF3)(CCS)(SNi)	C(CCS)(F)3	C(CCS)(SNi)(CN)	C(CF3)(CCS)(SNi)	C(CCS)(F)3	C(CCS)(SNi)(CN)	123.1127	1.334	16	123.1127	1.781	16	122.7794	2.514	18	122.7794	2.514	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CC)	C(CCC)(H)3	C(CCC)(CCH)(H)	C(CH3)(CCH)(CC)	C(CCC)(H)3	C(CCC)(CCH)(H)	124.7195	0.228	2	124.7195	0.052	2	124.7195	0.052	2	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(NS)	C(CCN)(F)3	C(CC[6a]H)(CCN)(H)	C(CF3)(CCH)(NS)	C(CCN)(F)3	C(CC[6a]H)(CCN)(H)	116.9810	0.000	1	116.9810	0.000	1	116.9810	0.000	1	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NC)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(NC)	C(CCN)(H)3	C(CCN)(CCO)(H)	119.0730	0.000	1	119.0730	0.000	1	120.0069	3.857	7	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NC)	C(CCN)(H)3	C(CCN)2(H)	C(CH3)(CCH)(NC)	C(CCN)(H)3	C(CCN)2(H)	116.5000	0.000	1	116.5000	0.000	1	120.0069	3.857	7	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NN)	C(CCN)(H)3	C(CC[5a]H)(CCN)(H)	C(CH3)(CCH)(NN)	C(CCN)(H)3	C(CC[5a]H)(CCN)(H)	119.8995	1.107	2	119.8995	1.225	2	120.0069	3.857	7	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NN)	C(CCN)(H)3	C(CC[6a]H)(CCN)(H)	C(CH3)(CCH)(NN)	C(CCN)(H)3	C(CC[6a]H)(CCN)(H)	121.7265	1.155	2	121.7265	1.333	2	120.0069	3.857	7	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NO)	C(CCN)(H)3	C(CC[6a]H)(CCN)(H)	C(CH3)(CCH)(NO)	C(CCN)(H)3	C(CC[6a]H)(CCN)(H)	121.2230	0.000	1	121.2230	0.000	1	120.0069	3.857	7	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:O-1:	C(CH3)(CNO)(NN)	C(CCN)(H)3	C(CCN)(NCH)(O)	C(CH3)(CNO)(NN)	C(CCN)(H)3	C(CCN)(NCH)(O)	120.3710	0.000	1	120.3710	0.000	1	118.7121	1.223	8	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:O-1:	C(CH3)(CNO)(NO)	C(CCN)(H)3	C(CCN)(NCH)(O)	C(CH3)(CNO)(NO)	C(CCN)(H)3	C(CCN)(NCH)(O)	118.3757	1.381	3	118.3757	1.908	3	118.7121	1.223	8	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:O-1:	C(CH3)(CNO)(NO)	C(CCN)(H)3	C(CCN)(NHN)(O)	C(CH3)(CNO)(NO)	C(CCN)(H)3	C(CCN)(NHN)(O)	118.5498	0.717	4	118.5498	0.515	4	118.7121	1.223	8	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OAg)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OAg)	C(CCO)(F)3	C(CCO)2(H)	116.7750	0.212	2	116.7750	0.045	2	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OAl)	C(CCO)(F)3	C(CC[5]O)(CCO)(H)	C(CF3)(CCH)(OAl)	C(CCO)(F)3	C(CC[5]O)(CCO)(H)	119.4703	1.084	3	119.4703	1.174	3	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OBa)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OBa)	C(CCO)(F)3	C(CCO)2(H)	116.6647	0.460	4	116.6647	0.211	4	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OCd)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(OCd)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	117.9465	2.521	2	117.9465	6.355	2	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OCo)	C(CCO)(F)3	C(CCN)(CCO)(H)	C(CF3)(CCH)(OCo)	C(CCO)(F)3	C(CCN)(CCO)(H)	118.8635	0.965	4	118.8635	0.932	4	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OCo)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OCo)	C(CCO)(F)3	C(CCO)2(H)	117.7467	0.931	63	117.7467	0.866	63	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OCo)	C(CCO)(F)3	C(CC[5]O)(CCO)(H)	C(CF3)(CCH)(OCo)	C(CCO)(F)3	C(CC[5]O)(CCO)(H)	117.7685	0.681	2	117.7685	0.464	2	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OCo)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(OCo)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	117.0388	0.314	5	117.0388	0.098	5	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OCr)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OCr)	C(CCO)(F)3	C(CCO)2(H)	118.6557	0.715	6	118.6557	0.511	6	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OCu)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OCu)	C(CCO)(F)3	C(CCO)2(H)	118.3836	0.816	31	118.3836	0.665	31	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OCu)	C(CCO)(F)3	C(CC[5]O)(CCO)(H)	C(CF3)(CCH)(OCu)	C(CCO)(F)3	C(CC[5]O)(CCO)(H)	116.3560	0.000	1	116.3560	0.000	1	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OCu)	C(CCO)(F)3	C(CC[5a]O)(CCO)(H)	C(CF3)(CCH)(OCu)	C(CCO)(F)3	C(CC[5a]O)(CCO)(H)	119.2380	0.000	1	119.2380	0.000	1	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OCu)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(OCu)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	117.7332	0.600	4	117.7332	0.360	4	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OEu)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OEu)	C(CCO)(F)3	C(CCO)2(H)	118.1600	1.627	6	118.1600	2.648	6	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OFe)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OFe)	C(CCO)(F)3	C(CCO)2(H)	117.9681	1.380	40	117.9681	1.905	40	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OFe)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(OFe)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	117.8657	0.289	3	117.8657	0.083	3	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OH)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(OH)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	119.8795	1.084	4	119.8795	1.176	4	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OIr)	C(CCO)(F)3	C(CCN)(CCO)(H)	C(CF3)(CCH)(OIr)	C(CCO)(F)3	C(CCN)(CCO)(H)	118.6070	0.000	1	118.6070	0.000	1	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OIr)	C(CCO)(F)3	C(CC[5a]O)(CCO)(H)	C(CF3)(CCH)(OIr)	C(CCO)(F)3	C(CC[5a]O)(CCO)(H)	117.9740	0.000	1	117.9740	0.000	1	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OMn)	C(CCO)(F)3	C(CCN)(CCO)(H)	C(CF3)(CCH)(OMn)	C(CCO)(F)3	C(CCN)(CCO)(H)	120.6690	0.014	2	120.6690	0.000	2	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OMn)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OMn)	C(CCO)(F)3	C(CCO)2(H)	117.6074	1.126	72	117.6074	1.267	72	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OMn)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(OMn)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	117.9720	0.495	2	117.9720	0.245	2	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OMo)	C(CCO)(F)3	C(CCN)(CCO)(H)	C(CF3)(CCH)(OMo)	C(CCO)(F)3	C(CCN)(CCO)(H)	119.5035	0.651	6	119.5035	0.424	6	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OMo)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OMo)	C(CCO)(F)3	C(CCO)2(H)	119.4405	0.195	6	119.4405	0.038	6	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(ONi)	C(CCO)(F)3	C(CCN)(CCO)(H)	C(CF3)(CCH)(ONi)	C(CCO)(F)3	C(CCN)(CCO)(H)	119.1860	0.587	5	119.1860	0.344	5	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(ONi)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(ONi)	C(CCO)(F)3	C(CCO)2(H)	117.5644	0.955	47	117.5644	0.912	47	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(ONi)	C(CCO)(F)3	C(CC[5]O)(CCO)(H)	C(CF3)(CCH)(ONi)	C(CCO)(F)3	C(CC[5]O)(CCO)(H)	117.7920	0.252	2	117.7920	0.063	2	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(ONi)	C(CCO)(F)3	C(CC[5a]O)(CCO)(H)	C(CF3)(CCH)(ONi)	C(CCO)(F)3	C(CC[5a]O)(CCO)(H)	114.9560	0.000	1	114.9560	0.000	1	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(ONi)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(ONi)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	116.2930	0.000	1	116.2930	0.000	1	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OPd)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OPd)	C(CCO)(F)3	C(CCO)2(H)	118.2328	1.191	47	118.2328	1.418	47	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OPd)	C(CCO)(F)3	C(CC[5a]O)(CCO)(H)	C(CF3)(CCH)(OPd)	C(CCO)(F)3	C(CC[5a]O)(CCO)(H)	119.2165	0.197	2	119.2165	0.039	2	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OPt)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(OPt)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	116.5610	0.000	1	116.5610	0.000	1	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(ORe)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(ORe)	C(CCO)(F)3	C(CCO)2(H)	119.4650	0.000	1	119.4650	0.000	1	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(ORu)	C(CCO)(F)3	C(CC[5a]O)(CCO)(H)	C(CF3)(CCH)(ORu)	C(CCO)(F)3	C(CC[5a]O)(CCO)(H)	117.2370	0.000	1	117.2370	0.000	1	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(ORu)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(ORu)	C(CCO)(F)3	C(CC[6a]O)(CCO)(H)	118.3397	0.177	4	118.3397	0.031	4	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OSm)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OSm)	C(CCO)(F)3	C(CCO)2(H)	117.4168	1.946	6	117.4168	3.786	6	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OZn)	C(CCO)(F)3	C(CCN)(CCO)(H)	C(CF3)(CCH)(OZn)	C(CCO)(F)3	C(CCN)(CCO)(H)	117.7292	0.549	5	117.7292	0.301	5	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(OZn)	C(CCO)(F)3	C(CCO)2(H)	C(CF3)(CCH)(OZn)	C(CCO)(F)3	C(CCO)2(H)	117.5615	1.156	33	117.5615	1.337	33	117.9300	1.403	427	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:H-1:	C-3:C-3:H-1:	C(CFFH)(CCH)(OMn)	C(CCO)(F)2(H)	C(CC[6a]O)(CCO)(H)	C(CFFH)(CCH)(OMn)	C(CCO)(F)2(H)	C(CC[6a]O)(CCO)(H)	121.0310	0.000	1	121.0310	0.000	1	121.0310	0.000	1	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OAl)	C(CCO)(H)3	C(CCH)(CCO)(H)	C(CH3)(CCH)(OAl)	C(CCO)(H)3	C(CCH)(CCO)(H)	123.7460	0.000	1	123.7460	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OAl)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OAl)	C(CCO)(H)3	C(CCN)(CCO)(H)	121.7939	1.045	7	121.7939	1.091	7	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OAl)	C(CCO)(H)3	C(CCO)(COO)(H)	C(CH3)(CCH)(OAl)	C(CCO)(H)3	C(CCO)(COO)(H)	120.9863	0.731	6	120.9863	0.535	6	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OAl)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OAl)	C(CCO)(H)3	C(CCO)2(H)	120.2273	0.551	67	120.2273	0.304	67	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OB)	C(CCO)(H)3	C(CC[6a]H)(CCO)(H)	C(CH3)(CCH)(OB)	C(CCO)(H)3	C(CC[6a]H)(CCO)(H)	123.1550	0.000	1	123.1550	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OBa)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OBa)	C(CCO)(H)3	C(CCO)2(H)	118.0068	1.047	5	118.0068	1.095	5	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CCC)(CCO)(H)	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CCC)(CCO)(H)	121.8890	0.000	1	121.8890	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CCN)(CCO)(H)	121.7410	0.000	1	121.7410	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CCO)(CNO)(H)	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CCO)(CNO)(H)	127.9680	0.000	1	127.9680	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CCO)2(H)	122.3370	0.034	2	122.3370	0.001	2	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CC[5]O)(CCO)(H)	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CC[5]O)(CCO)(H)	125.7930	0.000	1	125.7930	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CN[5]O)(CCO)(H)	C(CH3)(CCH)(OC)	C(CCO)(H)3	C(CN[5]O)(CCO)(H)	126.9805	0.442	2	126.9805	0.195	2	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCo)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OCo)	C(CCO)(H)3	C(CCN)(CCO)(H)	119.7901	0.452	8	119.7901	0.204	8	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCo)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OCo)	C(CCO)(H)3	C(CCO)2(H)	119.4895	0.840	104	119.4895	0.706	104	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCo)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(OCo)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	120.9605	0.301	2	120.9605	0.090	2	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCr)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OCr)	C(CCO)(H)3	C(CCN)(CCO)(H)	118.7320	0.000	1	118.7320	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCr)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OCr)	C(CCO)(H)3	C(CCO)2(H)	119.8016	0.836	86	119.8016	0.699	86	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCr)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(OCr)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	119.9800	0.000	1	119.9800	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CCN)(CCO)(H)	120.7107	1.473	21	120.7107	2.169	21	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CCO)(COO)(H)	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CCO)(COO)(H)	119.1700	0.000	1	119.1700	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CCO)2(H)	119.3282	0.894	131	119.3282	0.800	131	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CC[5]O)(CCO)(H)	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CC[5]O)(CCO)(H)	120.3040	0.000	1	120.3040	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	119.2223	0.940	4	119.2223	0.883	4	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(OCu)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	118.8900	0.482	7	118.8900	0.232	7	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OFe)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OFe)	C(CCO)(H)3	C(CCN)(CCO)(H)	120.2475	0.614	14	120.2475	0.378	14	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OFe)	C(CCO)(H)3	C(CCO)(COO)(H)	C(CH3)(CCH)(OFe)	C(CCO)(H)3	C(CCO)(COO)(H)	120.2447	0.216	3	120.2447	0.046	3	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OFe)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OFe)	C(CCO)(H)3	C(CCO)2(H)	119.6203	0.805	36	119.6203	0.648	36	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OFe)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	C(CH3)(CCH)(OFe)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	118.5847	0.725	3	118.5847	0.525	3	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OGa)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OGa)	C(CCO)(H)3	C(CCN)(CCO)(H)	121.1100	0.000	1	121.1100	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OH)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OH)	C(CCO)(H)3	C(CCN)(CCO)(H)	118.2290	0.402	6	118.2290	0.162	6	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OH)	C(CCO)(H)3	C(CCO)(CFO)(H)	C(CH3)(CCH)(OH)	C(CCO)(H)3	C(CCO)(CFO)(H)	123.5590	0.000	1	123.5590	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OH)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OH)	C(CCO)(H)3	C(CCO)2(H)	123.2923	1.275	6	123.2923	1.627	6	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OH)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	C(CH3)(CCH)(OH)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	123.4180	0.000	1	123.4180	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OIr)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OIr)	C(CCO)(H)3	C(CCN)(CCO)(H)	119.9513	1.073	11	119.9513	1.152	11	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OIr)	C(CCO)(H)3	C(CCO)(CCS)(H)	C(CH3)(CCH)(OIr)	C(CCO)(H)3	C(CCO)(CCS)(H)	119.8400	0.000	1	119.8400	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OIr)	C(CCO)(H)3	C(CCO)(CHH)(H)	C(CH3)(CCH)(OIr)	C(CCO)(H)3	C(CCO)(CHH)(H)	121.0270	0.000	1	121.0270	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OIr)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OIr)	C(CCO)(H)3	C(CCO)2(H)	118.6087	1.067	220	118.6087	1.139	220	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OIr)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	C(CH3)(CCH)(OIr)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	118.9550	0.000	1	118.9550	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OMg)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OMg)	C(CCO)(H)3	C(CCN)(CCO)(H)	119.5180	0.682	2	119.5180	0.465	2	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OMg)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OMg)	C(CCO)(H)3	C(CCO)2(H)	118.8841	0.435	10	118.8841	0.189	10	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OMn)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OMn)	C(CCO)(H)3	C(CCN)(CCO)(H)	120.7585	0.635	6	120.7585	0.403	6	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OMn)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OMn)	C(CCO)(H)3	C(CCO)2(H)	120.0338	1.164	41	120.0338	1.354	41	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OMn)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(OMn)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	117.9851	0.450	10	117.9851	0.203	10	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OMo)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OMo)	C(CCO)(H)3	C(CCN)(CCO)(H)	120.1249	0.528	12	120.1249	0.279	12	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OMo)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OMo)	C(CCO)(H)3	C(CCO)2(H)	120.5457	0.699	12	120.5457	0.489	12	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ONi)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(ONi)	C(CCO)(H)3	C(CCN)(CCO)(H)	121.0383	0.572	11	121.0383	0.327	11	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ONi)	C(CCO)(H)3	C(CCO)(COO)(H)	C(CH3)(CCH)(ONi)	C(CCO)(H)3	C(CCO)(COO)(H)	118.1820	0.000	1	118.1820	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ONi)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(ONi)	C(CCO)(H)3	C(CCO)2(H)	119.1525	1.006	115	119.1525	1.012	115	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ONi)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	C(CH3)(CCH)(ONi)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	117.4991	0.616	8	117.4991	0.380	8	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ONi)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(ONi)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	118.5845	0.064	2	118.5845	0.004	2	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OOs)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OOs)	C(CCO)(H)3	C(CCO)2(H)	119.2900	0.760	10	119.2900	0.577	10	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OOs)	C(CCO)(H)3	C(COsH)(CCO)(H)	C(CH3)(CCH)(OOs)	C(CCO)(H)3	C(COsH)(CCO)(H)	124.8700	0.994	2	124.8700	0.988	2	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OPd)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OPd)	C(CCO)(H)3	C(CCN)(CCO)(H)	118.2513	0.581	12	118.2513	0.338	12	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OPd)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OPd)	C(CCO)(H)3	C(CCO)2(H)	119.4500	1.167	87	119.4500	1.361	87	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OPd)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(OPd)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	118.7110	0.593	4	118.7110	0.351	4	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OPt)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OPt)	C(CCO)(H)3	C(CCN)(CCO)(H)	120.1500	0.000	1	120.1500	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OPt)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OPt)	C(CCO)(H)3	C(CCO)2(H)	119.5375	1.045	180	119.5375	1.091	180	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OPt)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(OPt)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	117.7150	0.000	1	117.7150	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ORe)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(ORe)	C(CCO)(H)3	C(CCN)(CCO)(H)	121.0335	1.395	13	121.0335	1.946	13	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ORe)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(ORe)	C(CCO)(H)3	C(CCO)2(H)	119.4293	0.644	9	119.4293	0.414	9	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ORh)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(ORh)	C(CCO)(H)3	C(CCN)(CCO)(H)	119.4160	0.341	2	119.4160	0.116	2	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ORh)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(ORh)	C(CCO)(H)3	C(CCO)2(H)	119.2408	0.721	57	119.2408	0.520	57	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ORu)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(ORu)	C(CCO)(H)3	C(CCN)(CCO)(H)	119.8253	0.493	3	119.8253	0.243	3	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ORu)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(ORu)	C(CCO)(H)3	C(CCO)2(H)	119.3017	0.788	197	119.3017	0.621	197	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(ORu)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	C(CH3)(CCH)(ORu)	C(CCO)(H)3	C(CC[6]O)(CCO)(H)	117.9480	1.130	2	117.9480	1.277	2	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OS)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(OS)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	127.9140	0.000	1	127.9140	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OSi)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OSi)	C(CCO)(H)3	C(CCN)(CCO)(H)	120.3630	0.000	1	120.3630	0.000	1	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OSn)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OSn)	C(CCO)(H)3	C(CCN)(CCO)(H)	119.6862	0.294	6	119.6862	0.086	6	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OSn)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OSn)	C(CCO)(H)3	C(CCO)2(H)	118.8680	0.269	2	118.8680	0.072	2	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OTi)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OTi)	C(CCO)(H)3	C(CCO)2(H)	120.5430	0.458	3	120.5430	0.210	3	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OV)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OV)	C(CCO)(H)3	C(CCO)2(H)	120.4820	0.120	2	120.4820	0.014	2	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OW)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OW)	C(CCO)(H)3	C(CCO)2(H)	119.5433	0.111	3	119.5433	0.012	3	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OZn)	C(CCO)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(OZn)	C(CCO)(H)3	C(CCN)(CCO)(H)	119.2030	1.552	26	119.2030	2.407	26	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OZn)	C(CCO)(H)3	C(CCO)2(H)	C(CH3)(CCH)(OZn)	C(CCO)(H)3	C(CCO)2(H)	118.8938	0.879	49	118.8938	0.773	49	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(OZn)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(OZn)	C(CCO)(H)3	C(CC[6a]O)(CCO)(H)	119.0572	0.894	4	119.0572	0.799	4	119.4446	1.512	1674	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:I-1:	C(CH3)(CCI)(ORu)	C(CCO)(H)3	C(CCO)2(I)	C(CH3)(CCI)(ORu)	C(CCO)(H)3	C(CCO)2(I)	122.1666	0.769	12	122.1666	0.591	12	122.1666	0.591	12	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(SIr)	C(CCS)(H)3	C(CCO)(CCS)(H)	C(CH3)(CCH)(SIr)	C(CCS)(H)3	C(CCO)(CCS)(H)	119.8950	0.000	1	119.8950	0.000	1	118.3646	0.876	7	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(SNi)	C(CCS)(H)3	C(CCS)2(H)	C(CH3)(CCH)(SNi)	C(CCS)(H)3	C(CCS)2(H)	117.9042	0.561	5	117.9042	0.315	5	118.3646	0.876	7	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:1:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(SRu)	C(CCS)(H)3	C(CCN)(CCS)(H)	C(CH3)(CCH)(SRu)	C(CCS)(H)3	C(CCN)(CCS)(H)	119.1360	0.000	1	119.1360	0.000	1	118.3646	0.876	7	119.1576	1.937	2139	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)(CCC)(NN)	C(CCN)(H)3	C(CCN)(CHN)(CN)	C(CH3)(CCC)(NN)	C(CCN)(H)3	C(CCN)(CHN)(CN)	124.7150	0.000	1	124.7150	0.000	1	124.7150	0.000	1	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(NN)	C(CCN)(H)3	C(CCN)(COO)(NO)	C(CH3)(CCN)(NN)	C(CCN)(H)3	C(CCN)(COO)(NO)	119.1510	0.000	1	119.1510	0.000	1	120.4315	3.279	2	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(NO)	C(CCN)(H)3	C(CCN)(CHH)(NO)	C(CH3)(CCN)(NO)	C(CCN)(H)3	C(CCN)(CHH)(NO)	121.7120	0.000	1	121.7120	0.000	1	120.4315	3.279	2	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:O-2:	C(CH3)(CNO)(NO)	C(CCN)(H)3	C(CCN)(NHN)(OFe)	C(CH3)(CNO)(NO)	C(CCN)(H)3	C(CCN)(NHN)(OFe)	120.0055	0.523	2	120.0055	0.273	2	120.0055	0.273	2	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:N-2:	C(CH3)(CNN)(NO)	C(CCN)(H)3	C(NC[6a]H)(CCN)(NO)	C(CH3)(CNN)(NO)	C(CCN)(H)3	C(NC[6a]H)(CCN)(NO)	119.3780	0.000	1	119.3780	0.000	1	119.3780	0.000	1	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)(CCC)(OCr)	C(CCO)(H)3	C(CCO)2(CN)	C(CH3)(CCC)(OCr)	C(CCO)(H)3	C(CCO)2(CN)	120.3114	0.441	17	120.3114	0.195	17	121.4131	4.245	35	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)(CCC)(OH)	C(CCO)(H)3	C(CCO)(CNO)(CN)	C(CH3)(CCC)(OH)	C(CCO)(H)3	C(CCO)(CNO)(CN)	124.4787	0.627	10	124.4787	0.393	10	121.4131	4.245	35	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)(CCC)(OMg)	C(CCO)(H)3	C(CCO)2(CN)	C(CH3)(CCC)(OMg)	C(CCO)(H)3	C(CCO)2(CN)	120.0075	0.128	2	120.0075	0.016	2	121.4131	4.245	35	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)(CCC)(ONi)	C(CCO)(H)3	C(CCN)(CCO)(CN)	C(CH3)(CCC)(ONi)	C(CCO)(H)3	C(CCN)(CCO)(CN)	121.8300	0.000	1	121.8300	0.000	1	121.4131	4.245	35	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CCO)2(CN)	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CCO)2(CN)	119.4050	0.649	2	119.4050	0.421	2	121.4131	4.245	35	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)(CCC)(ORu)	C(CCO)(H)3	C(CCO)2(CC)	C(CH3)(CCC)(ORu)	C(CCO)(H)3	C(CCO)2(CC)	119.5747	0.388	3	119.5747	0.150	3	121.4131	4.245	35	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(OCu)	C(CCO)(H)3	C(CCO)(COO)(NN)	C(CH3)(CCN)(OCu)	C(CCO)(H)3	C(CCO)(COO)(NN)	122.6580	0.714	2	122.6580	0.510	2	122.6248	0.458	6	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(OCu)	C(CCO)(H)3	C(CCO)2(NN)	C(CH3)(CCN)(OCu)	C(CCO)(H)3	C(CCO)2(NN)	122.9697	0.324	3	122.9697	0.105	3	122.6248	0.458	6	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(OZn)	C(CCO)(H)3	C(CCO)2(NN)	C(CH3)(CCN)(OZn)	C(CCO)(H)3	C(CCO)2(NN)	121.5240	0.000	1	121.5240	0.000	1	122.6248	0.458	6	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:O-2:	C(CH3)(CCO)(OC)	C(CCO)(H)3	C(CCO)(CNO)(OC)	C(CH3)(CCO)(OC)	C(CCO)(H)3	C(CCO)(CNO)(OC)	126.1730	0.000	1	126.1730	0.000	1	126.1730	0.000	1	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:S-2:	C(CH3)(CCS)(OH)	C(CCO)(H)3	C(CCO)2(SC)	C(CH3)(CCS)(OH)	C(CCO)(H)3	C(CCO)2(SC)	124.7950	0.000	2	124.7950	0.000	2	124.7950	0.000	2	121.7188	4.506	50	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(NC)	C(CCN)(H)3	C(CCN)2(CHN)	C(CH3)(CCC)(NC)	C(CCN)(H)3	C(CCN)2(CHN)	121.2190	0.000	1	121.2190	0.000	1	121.8815	0.878	2	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(NH)	C(CCN)(H)3	C(CCN)2(CHN)	C(CH3)(CCC)(NH)	C(CCN)(H)3	C(CCN)2(CHN)	122.5440	0.000	1	122.5440	0.000	1	121.8815	0.878	2	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:N-3:	C(CH3)(CCN)(NC)	C(CCN)(H)3	C(CCN)(COO)(NCS)	C(CH3)(CCN)(NC)	C(CCN)(H)3	C(CCN)(COO)(NCS)	122.0180	0.000	1	122.0180	0.000	1	122.0180	0.000	1	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:C-3:	C(CF3)(CCC)(ONi)	C(CCO)(F)3	C(CCN)(CCO)2	C(CF3)(CCC)(ONi)	C(CCO)(F)3	C(CCN)(CCO)2	122.3580	0.000	1	122.3580	0.000	1	122.3580	0.000	1	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OCo)	C(CCO)(H)3	C(CCO)2(CHN)	C(CH3)(CCC)(OCo)	C(CCO)(H)3	C(CCO)2(CHN)	124.2963	3.934	4	124.2963	15.474	4	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OCu)	C(CCO)(H)3	C(CCO)2(CHN)	C(CH3)(CCC)(OCu)	C(CCO)(H)3	C(CCO)2(CHN)	123.1017	0.495	6	123.1017	0.245	6	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OFe)	C(CCO)(H)3	C(CCO)(CHN)(COO)	C(CH3)(CCC)(OFe)	C(CCO)(H)3	C(CCO)(CHN)(COO)	123.4075	0.541	6	123.4075	0.292	6	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OFe)	C(CCO)(H)3	C(CCO)2(CHN)	C(CH3)(CCC)(OFe)	C(CCO)(H)3	C(CCO)2(CHN)	123.2296	0.668	12	123.2296	0.446	12	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OH)	C(CCO)(H)3	C(CCC)(CCO)2	C(CH3)(CCC)(OH)	C(CCO)(H)3	C(CCC)(CCO)2	124.0080	0.000	1	124.0080	0.000	1	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OH)	C(CCO)(H)3	C(CCO)(CNO)(COO)	C(CH3)(CCC)(OH)	C(CCO)(H)3	C(CCO)(CNO)(COO)	127.3893	0.474	3	127.3893	0.224	3	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OH)	C(CCO)(H)3	C(CCO)2(CNS)	C(CH3)(CCC)(OH)	C(CCO)(H)3	C(CCO)2(CNS)	122.2890	0.000	1	122.2890	0.000	1	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OH)	C(CCO)(H)3	C(CC[6a]C)(CCO)2	C(CH3)(CCC)(OH)	C(CCO)(H)3	C(CC[6a]C)(CCO)2	123.4275	0.319	2	123.4275	0.102	2	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(ONi)	C(CCO)(H)3	C(CCC)(CCO)2	C(CH3)(CCC)(ONi)	C(CCO)(H)3	C(CCC)(CCO)2	120.0410	0.334	2	120.0410	0.111	2	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(ONi)	C(CCO)(H)3	C(CCO)2(CHN)	C(CH3)(CCC)(ONi)	C(CCO)(H)3	C(CCO)2(CHN)	123.7065	0.189	2	123.7065	0.036	2	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CCC)(CCO)2	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CCC)(CCO)2	120.5073	0.952	18	120.5073	0.907	18	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CCO)2(CSS)	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CCO)2(CSS)	120.7230	0.530	2	120.7230	0.281	2	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CPdC)(CCO)(COO)	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CPdC)(CCO)(COO)	123.5950	0.000	1	123.5950	0.000	1	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(ORh)	C(CCO)(H)3	C(CCC)(CCO)2	C(CH3)(CCC)(ORh)	C(CCO)(H)3	C(CCC)(CCO)2	120.2805	1.771	2	120.2805	3.138	2	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(ORu)	C(CCO)(H)3	C(CCN)(CCO)2	C(CH3)(CCC)(ORu)	C(CCO)(H)3	C(CCN)(CCO)2	119.8595	0.394	2	119.8595	0.155	2	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(OZn)	C(CCO)(H)3	C(CCO)2(CHN)	C(CH3)(CCC)(OZn)	C(CCO)(H)3	C(CCO)2(CHN)	122.5225	0.913	2	122.5225	0.833	2	122.3834	4.517	66	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	S-3:C-3:C-3:	C(CH3)(CCS)(OCo)	C(CCO)(H)3	C(SCoC)(CCO)2	C(CH3)(CCS)(OCo)	C(CCO)(H)3	C(SCoC)(CCO)2	121.9960	0.000	1	121.9960	0.000	1	121.8705	0.032	2	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	S-3:C-3:C-3:	C(CH3)(CCS)(ONi)	C(CCO)(H)3	C(SNiC)(CCO)2	C(CH3)(CCS)(ONi)	C(CCO)(H)3	C(SNiC)(CCO)2	121.7450	0.000	1	121.7450	0.000	1	121.8705	0.032	2	122.3498	4.163	72	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CC[6a]Pd)(CCHH)(CCO)	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CC[6a]Pd)(CCHH)(CCO)	123.2400	0.000	1	123.2400	0.000	1	123.8495	0.743	2	121.8519	3.633	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(ORh)	C(CCO)(H)3	C(CC[6a]Rh)(CH3)(CCO)	C(CH3)(CCC)(ORh)	C(CCO)(H)3	C(CC[6a]Rh)(CH3)(CCO)	124.4590	0.000	1	124.4590	0.000	1	123.8495	0.743	2	121.8519	3.633	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)(CCN)(OCo)	C(CCO)(H)3	C(NCoO)(CH3)(CCO)	C(CH3)(CCN)(OCo)	C(CCO)(H)3	C(NCoO)(CH3)(CCO)	122.7150	0.000	1	122.7150	0.000	1	120.3174	1.146	8	121.8519	3.633	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)(CCN)(ONi)	C(CCO)(H)3	C(NNiO)(CH3)(CCO)	C(CH3)(CCN)(ONi)	C(CCO)(H)3	C(NNiO)(CH3)(CCO)	119.9749	0.492	7	119.9749	0.242	7	120.3174	1.146	8	121.8519	3.633	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:4:3:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	S-3:C-4:C-3:	C(CH3)(CCS)(SMo)	C(CCS)(H)3	C(SMo2)(CH3)(CCS)	C(CH3)(CCS)(SMo)	C(CCS)(H)3	C(SMo2)(CH3)(CCS)	123.7173	0.724	3	123.7173	0.523	3	123.5082	0.390	5	121.8519	3.633	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	3:4:3:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	S-3:C-4:C-3:	C(CH3)(CCS)(SPd)	C(CCS)(H)3	C(SPd2)(CH3)(CCS)	C(CH3)(CCS)(SPd)	C(CCS)(H)3	C(SPd2)(CH3)(CCS)	123.1945	0.431	2	123.1945	0.185	2	123.5082	0.390	5	121.8519	3.633	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CC)	C(CCC)(H)3	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CC)	C(CCC)(H)3	C(CCCH)(CCC)(H)	123.2290	0.000	1	123.2290	0.000	1	125.8040	4.985	3	121.4158	10.660	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CN)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CH3)(CCH)(CN)	C(CCC)(H)3	C(CCHH)(CCC)(H)	127.2020	0.000	1	127.2020	0.000	1	125.8040	4.985	3	121.4158	10.660	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(COs)	C(CCC)(H)3	C(CCCH)(CCC)(H)	C(CH3)(CCH)(COs)	C(CCC)(H)3	C(CCCH)(CCC)(H)	126.9810	0.000	1	126.9810	0.000	1	125.8040	4.985	3	121.4158	10.660	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)(CCO)(CC)	C(CCC)(H)3	C(CH3)(CCC)(O)	C(CH3)(CCO)(CC)	C(CCC)(H)3	C(CH3)(CCC)(O)	118.4550	0.281	2	118.4550	0.079	2	118.4550	0.079	2	121.4158	10.660	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)(CCO)(NN)	C(CCN)(H)3	C(CH3)(CCN)(O)	C(CH3)(CCO)(NN)	C(CCN)(H)3	C(CH3)(CCN)(O)	118.5250	0.768	2	118.5250	0.590	2	118.8862	0.397	4	121.4158	10.660	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)(CCO)(NO)	C(CCN)(H)3	C(CH3)(CCN)(O)	C(CH3)(CCO)(NO)	C(CCN)(H)3	C(CH3)(CCN)(O)	119.2475	0.284	2	119.2475	0.080	2	118.8862	0.397	4	121.4158	10.660	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	S-4:C-3:H-1:	C(CH3)(CHS)(NC)	C(CCN)(H)3	C(SCOO)(CCN)(H)	C(CH3)(CHS)(NC)	C(CCN)(H)3	C(SCOO)(CCN)(H)	123.5500	0.000	1	123.5500	0.000	1	123.5500	0.000	1	121.4158	10.660	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(OPt)	C(CCO)(H)3	C(CC[6]HN)(CCO)(H)	C(CH3)(CCH)(OPt)	C(CCO)(H)3	C(CC[6]HN)(CCO)(H)	121.4030	0.000	1	121.4030	0.000	1	121.4030	0.000	1	121.4158	10.660	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	P-4:C-3:H-1:	C(CH3)(CHP)(OC)	C(CCO)(H)3	C(PC[6a]3)(CCO)(H)	C(CH3)(CHP)(OC)	C(CCO)(H)3	C(PC[6a]3)(CCO)(H)	122.1700	0.000	1	122.1700	0.000	1	122.1700	0.000	1	121.4158	10.660	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(NC)	C(CCN)(H)3	C(CH3)(CCN)(NO)	C(CH3)(CCN)(NC)	C(CCN)(H)3	C(CH3)(CCN)(NO)	118.4040	0.000	1	118.4040	0.000	1	120.0931	1.003	41	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(NN)	C(CCN)(H)3	C(CCHH)(CCN)(NN)	C(CH3)(CCN)(NN)	C(CCN)(H)3	C(CCHH)(CCN)(NN)	119.8300	0.000	1	119.8300	0.000	1	120.0931	1.003	41	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(NN)	C(CCN)(H)3	C(CH3)(CCN)(NN)	C(CH3)(CCN)(NN)	C(CCN)(H)3	C(CH3)(CCN)(NN)	119.9596	0.528	16	119.9596	0.279	16	120.0931	1.003	41	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(NN)	C(CCN)(H)3	C(CH3)(CCN)(NO)	C(CH3)(CCN)(NN)	C(CCN)(H)3	C(CH3)(CCN)(NO)	119.9551	0.537	8	119.9551	0.289	8	120.0931	1.003	41	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(NO)	C(CCN)(H)3	C(CH3)(CCN)(NC)	C(CH3)(CCN)(NO)	C(CCN)(H)3	C(CH3)(CCN)(NC)	120.8100	0.000	1	120.8100	0.000	1	120.0931	1.003	41	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(NO)	C(CCN)(H)3	C(CH3)(CCN)(NN)	C(CH3)(CCN)(NO)	C(CCN)(H)3	C(CH3)(CCN)(NN)	120.6956	0.416	8	120.6956	0.173	8	120.0931	1.003	41	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(NO)	C(CCN)(H)3	C(CH3)(CCN)(NO)	C(CH3)(CCN)(NO)	C(CCN)(H)3	C(CH3)(CCN)(NO)	120.9436	0.541	5	120.9436	0.292	5	120.0931	1.003	41	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(NZr)	C(CCN)(H)3	C(CH3)(CCN)(NZr)	C(CH3)(CCN)(NZr)	C(CCN)(H)3	C(CH3)(CCN)(NZr)	115.4970	0.000	1	115.4970	0.000	1	120.0931	1.003	41	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)(CCO)(NN)	C(CCN)(H)3	C(CH3)(CCN)(OCo)	C(CH3)(CCO)(NN)	C(CCN)(H)3	C(CH3)(CCN)(OCo)	119.8080	0.156	3	119.8080	0.024	3	120.1562	0.311	12	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)(CCO)(NN)	C(CCN)(H)3	C(CH3)(CCN)(OFe)	C(CH3)(CCO)(NN)	C(CCN)(H)3	C(CH3)(CCN)(OFe)	120.2355	0.733	6	120.2355	0.537	6	120.1562	0.311	12	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)(CCO)(NN)	C(CCN)(H)3	C(CH3)(CCN)(ONi)	C(CH3)(CCO)(NN)	C(CCN)(H)3	C(CH3)(CCN)(ONi)	120.3460	0.301	3	120.3460	0.090	3	120.1562	0.311	12	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	S-4:C-3:N-2:	C(CH3)(CNS)(NN)	C(CCN)(H)3	C(SC[6a]OO)(CCN)(NN)	C(CH3)(CNS)(NN)	C(CCN)(H)3	C(SC[6a]OO)(CCN)(NN)	124.2420	0.000	1	124.2420	0.000	1	124.2420	0.000	1	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(OCo)	C(CCO)(H)3	C(CH3)(CCO)(NN)	C(CH3)(CCN)(OCo)	C(CCO)(H)3	C(CH3)(CCO)(NN)	119.4010	0.566	3	119.4010	0.320	3	119.9485	0.630	12	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(OFe)	C(CCO)(H)3	C(CH3)(CCO)(NN)	C(CH3)(CCN)(OFe)	C(CCO)(H)3	C(CH3)(CCO)(NN)	120.2822	0.931	6	120.2822	0.866	6	119.9485	0.630	12	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)(ONi)	C(CCO)(H)3	C(CH3)(CCO)(NN)	C(CH3)(CCN)(ONi)	C(CCO)(H)3	C(CH3)(CCO)(NN)	119.8287	0.417	3	119.8287	0.174	3	119.9485	0.630	12	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)(CCO)(OH)	C(CCO)(H)3	C(CH3)(CCO)(OH)	C(CH3)(CCO)(OH)	C(CCO)(H)3	C(CH3)(CCO)(OH)	127.5500	0.000	1	127.5500	0.000	1	127.5500	0.000	1	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:S-2:	C-3:F-1:F-1:F-1:	C-4:C-3:S-2:	C(CF3)(CCS)(SNi)	C(CCS)(F)3	C(CF3)(CCS)(SNi)	C(CF3)(CCS)(SNi)	C(CCS)(F)3	C(CF3)(CCS)(SNi)	126.5280	1.178	2	126.5280	1.388	2	125.6440	1.364	5	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:S-2:	C-3:F-1:F-1:F-1:	C-4:C-3:S-2:	C(CF3)(CCS)(SPt)	C(CCS)(F)3	C(CF3)(CCS)(SPt)	C(CF3)(CCS)(SPt)	C(CCS)(F)3	C(CF3)(CCS)(SPt)	125.0547	0.856	3	125.0547	0.732	3	125.6440	1.364	5	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(CH3)(CCS)(SMo)	C(CCS)(H)3	C(CH3)(CCS)(SMo)	C(CH3)(CCS)(SMo)	C(CCS)(H)3	C(CH3)(CCS)(SMo)	124.6365	1.234	53	124.6365	1.524	53	124.6078	1.340	207	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(CH3)(CCS)(SNi)	C(CCS)(H)3	C(CH3)(CCS)(SNi)	C(CH3)(CCS)(SNi)	C(CCS)(H)3	C(CH3)(CCS)(SNi)	125.4708	0.672	10	125.4708	0.452	10	124.6078	1.340	207	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(CH3)(CCS)(SPd)	C(CCS)(H)3	C(CH3)(CCS)(SPd)	C(CH3)(CCS)(SPd)	C(CCS)(H)3	C(CH3)(CCS)(SPd)	125.3595	1.097	2	125.3595	1.203	2	124.6078	1.340	207	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(CH3)(CCS)(SPt)	C(CCS)(H)3	C(CH3)(CCS)(SPt)	C(CH3)(CCS)(SPt)	C(CCS)(H)3	C(CH3)(CCS)(SPt)	121.8680	0.209	2	121.8680	0.044	2	124.6078	1.340	207	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:2:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(CH3)(CCS)(SW)	C(CCS)(H)3	C(CH3)(CCS)(SW)	C(CH3)(CCS)(SW)	C(CCS)(H)3	C(CH3)(CCS)(SW)	124.5637	1.098	140	124.5637	1.206	140	124.6078	1.340	207	123.5803	4.984	279	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(NC)	C(CCN)(H)3	C(CCHH)(CCN)(CCO)	C(CH3)(CCC)(NC)	C(CCN)(H)3	C(CCHH)(CCN)(CCO)	127.0260	0.000	1	127.0260	0.000	1	120.6537	21.198	7	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(NC)	C(CCN)(H)3	C(CC[6a]CH)(CCN)(CCO)	C(CH3)(CCC)(NC)	C(CCN)(H)3	C(CC[6a]CH)(CCN)(CCO)	127.6970	0.000	1	127.6970	0.000	1	120.6537	21.198	7	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(NC)	C(CCN)(H)3	C(CH3)(CCN)2	C(CH3)(CCC)(NC)	C(CCN)(H)3	C(CH3)(CCN)2	117.9706	0.494	5	117.9706	0.244	5	120.6537	21.198	7	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(OAl)	C(CCO)(H)3	C(CC[6a]HH)(CCO)2	C(CH3)(CCC)(OAl)	C(CCO)(H)3	C(CC[6a]HH)(CCO)2	121.6617	0.833	6	121.6617	0.694	6	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(OAl)	C(CCO)(H)3	C(CH3)(CCH)(CCO)	C(CH3)(CCC)(OAl)	C(CCO)(H)3	C(CH3)(CCH)(CCO)	124.3800	0.000	1	124.3800	0.000	1	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(OC)	C(CCO)(H)3	C(CC[5]HH)(CCO)(COO)	C(CH3)(CCC)(OC)	C(CCO)(H)3	C(CC[5]HH)(CCO)(COO)	130.0715	1.494	2	130.0715	2.232	2	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(OCr)	C(CCO)(H)3	C(CCHH)(CCO)2	C(CH3)(CCC)(OCr)	C(CCO)(H)3	C(CCHH)(CCO)2	120.7103	0.455	6	120.7103	0.207	6	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(OCu)	C(CCO)(H)3	C(CCHH)(CCO)2	C(CH3)(CCC)(OCu)	C(CCO)(H)3	C(CCHH)(CCO)2	120.9190	1.007	2	120.9190	1.014	2	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(OCu)	C(CCO)(H)3	C(CC[6a]HH)(CCO)2	C(CH3)(CCC)(OCu)	C(CCO)(H)3	C(CC[6a]HH)(CCO)2	120.5636	0.532	7	120.5636	0.283	7	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(OIr)	C(CCO)(H)3	C(CH3)(CCO)2	C(CH3)(CCC)(OIr)	C(CCO)(H)3	C(CH3)(CCO)2	119.5060	0.355	2	119.5060	0.126	2	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(OMo)	C(CCO)(H)3	C(CC[6]HN)(CCO)2	C(CH3)(CCC)(OMo)	C(CCO)(H)3	C(CC[6]HN)(CCO)2	126.5817	0.463	4	126.5817	0.215	4	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(ONi)	C(CCO)(H)3	C(CCHH)(CCO)2	C(CH3)(CCC)(ONi)	C(CCO)(H)3	C(CCHH)(CCO)2	121.0960	0.503	4	121.0960	0.253	4	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(ONi)	C(CCO)(H)3	C(CH3)(CCO)2	C(CH3)(CCC)(ONi)	C(CCO)(H)3	C(CH3)(CCO)2	120.1757	0.860	4	120.1757	0.740	4	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CCHH)(CCO)2	C(CH3)(CCC)(OPd)	C(CCO)(H)3	C(CCHH)(CCO)2	120.6460	0.385	8	120.6460	0.148	8	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(OPt)	C(CCO)(H)3	C(CC[6a]HH)(CCO)2	C(CH3)(CCC)(OPt)	C(CCO)(H)3	C(CC[6a]HH)(CCO)2	120.2030	0.683	10	120.2030	0.467	10	121.4672	5.925	56	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C(CH3)(CCN)(SS)	C(CCS)(H)3	C(CH3)(CCS)(NCC)	C(CH3)(CCN)(SS)	C(CCS)(H)3	C(CH3)(CCS)(NCC)	124.3455	0.080	2	124.3455	0.006	2	124.3455	0.006	2	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:1:1:1:	4:3:3:	C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C-4:C-3:S-3:	C(CH3)(CCS)(SW)	C(CCS)(H)3	C(CH3)(CCS)(SWW)	C(CH3)(CCS)(SW)	C(CCS)(H)3	C(CH3)(CCS)(SWW)	124.2430	0.602	2	124.2430	0.363	2	124.2430	0.363	2	121.5510	7.418	67	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:2:1:1:	3:1:1:	C-4:C-3:O-2:	C-3:N-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(OC)	C(CCO)(NC)(H)2	C(CCO)(H)2	C(CHHN)(CHH)(OC)	C(CCO)(NC)(H)2	C(CCO)(H)2	126.3340	0.000	1	126.3340	0.000	1	126.3340	0.000	1	126.3340	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:2:1:1:	3:2:1:	C-4:C-3:C-2:	C-3:O-2:H-1:H-1:	C-3:C-2:H-1:	C(CHHO)(CCH)(CC)	C(CCC)(OC)(H)2	C(CCC)(CC)(H)	C(CHHO)(CCH)(CC)	C(CCC)(OC)(H)2	C(CCC)(CC)(H)	120.4352	1.427	5	120.4352	2.036	5	121.3192	1.948	11	121.3192	1.948	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:2:1:1:	3:2:1:	C-4:C-3:C-2:	C-3:O-2:H-1:H-1:	C-3:C-2:H-1:	C(CHHO)(CCH)(CC)	C(CCC)(OH)(H)2	C(CCC)(CC)(H)	C(CHHO)(CCH)(CC)	C(CCC)(OH)(H)2	C(CCC)(CC)(H)	122.0558	0.913	6	122.0558	0.834	6	121.3192	1.948	11	121.3192	1.948	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:2:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:N-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHN)(CCH)(OC)	C(CCO)(NC)(H)2	C(CCO)(CNO)(H)	C(CHHN)(CCH)(OC)	C(CCO)(NC)(H)2	C(CCO)(CNO)(H)	122.9190	0.000	1	122.9190	0.000	1	122.9190	0.000	1	122.3435	0.662	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:2:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCH)(OC)	C(CCO)(OH)(H)2	C(CCO)(CNO)(H)	C(CHHO)(CCH)(OC)	C(CCO)(OH)(H)2	C(CCO)(CNO)(H)	121.7680	0.000	1	121.7680	0.000	1	121.7680	0.000	1	122.3435	0.662	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:1:1:	C-4:C-3:C-2:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CHH)(CN)	C(N[5]C[5,6a]C[5])(CCC)(H)2	C(CCC)(H)2	C(CN[5]HH)(CHH)(CN)	C(N[5]C[5,6a]C[5])(CCC)(H)2	C(CCC)(H)2	123.8330	0.713	2	123.8330	0.508	2	123.8330	0.508	2	124.3085	0.508	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:1:1:	C-4:C-3:C-2:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CHH)(CN)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(H)2	C(CN[6]HH)(CHH)(CN)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(H)2	124.5480	0.000	1	124.5480	0.000	1	124.5480	0.000	1	124.3085	0.508	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:1:1:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(OC)	C(CCO)(NCS)(H)2	C(CCO)(H)2	C(CHHN)(CHH)(OC)	C(CCO)(NCS)(H)2	C(CCO)(H)2	125.0200	0.000	1	125.0200	0.000	1	125.0200	0.000	1	124.3085	0.508	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:2:1:	C-4:C-3:C-2:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]HH)(COO)(CC)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]HH)(COO)(CC)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(OC)(O)	116.0500	0.000	1	116.0500	0.000	1	116.0500	0.000	1	118.5085	10.784	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:2:1:	C-4:C-3:N-2:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(COO)(NN)	C(CCN)(COO)(H)2	C(CCN)(OC)(O)	C(CCHH)(COO)(NN)	C(CCN)(COO)(H)2	C(CCN)(OC)(O)	116.3610	0.000	1	116.3610	0.000	1	116.3610	0.000	1	118.5085	10.784	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:2:1:	C-4:C-3:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]HH)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(OC)(O)	C(CC[6a]HH)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(OC)(O)	118.4570	0.000	1	118.4570	0.000	1	118.4570	0.000	1	118.5085	10.784	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:2:1:	C-4:C-3:S-2:	C-3:C-3:H-1:H-1:	C-3:C-2:H-1:	C(CCHH)(CCH)(SC)	C(CC[5]C[6])(CCS)(H)2	C(CCS)(CN)(H)	C(CCHH)(CCH)(SC)	C(CC[5]C[6])(CCS)(H)2	C(CCS)(CN)(H)	123.1660	0.000	1	123.1660	0.000	1	123.1660	0.000	1	118.5085	10.784	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:C-2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HH)(CC[6a]H)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]HH)(CC[6a]H)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	122.5070	0.000	1	122.5070	0.000	1	122.5070	0.000	1	119.8777	15.239	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:C-2:	C[6a]-3:C-3:H-1:H-1:	N-3:C-3:O-1:	C(CC[6a]HH)(CNO)(CC)	C(C[6a]C[6a]2)(CCC)(H)2	C(NC[6a]C)(CCC)(O)	C(CC[6a]HH)(CNO)(CC)	C(C[6a]C[6a]2)(CCC)(H)2	C(NC[6a]C)(CCC)(O)	114.2850	0.000	1	114.2850	0.000	1	114.2850	0.000	1	119.8777	15.239	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-3:O-1:	C(CC[6a]HH)(CNO)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(NCH)(O)	C(CC[6a]HH)(CNO)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(NCH)(O)	119.2860	0.000	1	119.2860	0.000	1	119.2860	0.000	1	119.8777	15.239	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHN)(CCH)(OC)	C(CCO)(NCH)(H)2	C(CCO)(CNO)(H)	C(CHHN)(CCH)(OC)	C(CCO)(NCH)(H)2	C(CCO)(CNO)(H)	123.5770	0.000	1	123.5770	0.000	1	123.5770	0.000	1	119.8777	15.239	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:O-2:	C[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(ONi)	C(C[5]C[5]N[5])(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)	C(CC[5]HH)(CC[6a]H)(ONi)	C(C[5]C[5]N[5])(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)	116.1970	0.000	1	116.1970	0.000	1	116.1970	0.000	1	119.8777	15.239	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:O-2:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCH)(CCO)(H)	C(CC[6a]HH)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCH)(CCO)(H)	124.8670	0.000	1	124.8670	0.000	1	122.4514	2.507	5	119.8777	15.239	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:O-2:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(OCo)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCN)(CCO)(H)	C(CC[6a]HH)(CCH)(OCo)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCN)(CCO)(H)	121.7125	0.697	2	121.7125	0.485	2	122.4514	2.507	5	119.8777	15.239	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:O-2:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(ONi)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCN)(CCO)(H)	C(CC[6a]HH)(CCH)(ONi)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCN)(CCO)(H)	121.9825	1.476	2	121.9825	2.178	2	122.4514	2.507	5	119.8777	15.239	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:O-2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HH)(CC[6a]H)(OCa)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)	C(CC[6a]HH)(CC[6a]H)(OCa)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)	117.9650	0.000	1	117.9650	0.000	1	117.9650	0.000	1	119.8777	15.239	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:1:	C-4:C-3:O-2:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CN[5a]HH)(CC[6a]O)(OC)	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(O)	C(CN[5a]HH)(CC[6a]O)(OC)	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(O)	112.4580	0.000	1	112.4580	0.000	1	112.4580	0.000	1	119.8777	15.239	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:2:	C-4:C-3:C-2:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-3:O-2:	C(CC[6a]HH)(CC[5a]O)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C(CC[6a]HH)(CC[5a]O)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	125.6735	0.982	2	125.6735	0.965	2	125.6735	0.965	2	124.0643	8.251	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:2:	C-4:C-3:O-2:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:N-2:	C(CC[6a]HH)(CCN)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]O)(CCO)(NN)	C(CC[6a]HH)(CCN)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]O)(CCO)(NN)	120.8460	0.000	1	120.8460	0.000	1	120.8460	0.000	1	124.0643	8.251	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:3:	C-4:C-3:C-2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:N-3:	C(CC[6a]HH)(CC[6a]N)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(NHH)	C(CC[6a]HH)(CC[6a]N)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(NHH)	123.6305	1.085	2	123.6305	1.178	2	123.6305	1.178	2	126.1185	12.083	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:3:	C-4:C-3:O-2:	C-3:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(OH)	C(CCO)(COO)(H)2	C(CCO)(CNO)(COO)	C(CCHH)(CCC)(OH)	C(CCO)(COO)(H)2	C(CCO)(CNO)(COO)	126.3360	0.000	1	126.3360	0.000	1	126.3360	0.000	1	126.1185	12.083	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:3:	C-4:C-3:O-2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-3:	C(CC[6a]HH)(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CN[6]O)(CCO)	C(CC[6a]HH)(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CN[6]O)(CCO)	130.8770	0.000	1	130.8770	0.000	1	130.8770	0.000	1	126.1185	12.083	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	4:3:1:	C-4:C-3:O-2:	C-3:C-3:F-1:F-1:	C-4:C-3:H-1:	C(CCFF)(CCH)(OC)	C(CCO)2(F)2	C(CCFF)(CCO)(H)	C(CCFF)(CCH)(OC)	C(CCO)2(F)2	C(CCFF)(CCO)(H)	128.6280	0.331	4	128.6280	0.110	4	128.6280	0.110	4	128.6280	0.110	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	4:3:2:	C-4:C-3:C-2:	C-3:C-3:H-1:H-1:	Si-4:C-3:C-2:	C(CCHH)(CSiC)(CC)	C(CCC)(CCH)(H)2	C(SiC3)(CCC)(CC)	C(CCHH)(CSiC)(CC)	C(CCC)(CCH)(H)2	C(SiC3)(CCC)(CC)	123.4760	0.000	1	123.4760	0.000	1	123.4760	0.000	1	120.2120	21.307	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:1:1:	4:3:2:	C-4:C-3:N-2:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:N-2:	C(CC[6a]HH)(CCN)(NTi)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CCN)(NTi)	C(CC[6a]HH)(CCN)(NTi)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)(CCN)(NTi)	116.9480	0.000	1	116.9480	0.000	1	116.9480	0.000	1	120.2120	21.307	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:2:1:	3:1:1:	C-4:C-3:C-2:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[6a]HO)(CHH)(CN)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CCC)(H)2	C(CC[6a]HO)(CHH)(CN)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CCC)(H)2	124.0955	0.632	6	124.0955	0.399	6	124.0955	0.399	6	123.3633	0.573	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:2:1:	3:1:1:	C-4:C-3:O-2:	C-3:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(OC)	C(CCO)(CNO)(OC)(H)	C(CCO)(H)2	C(CCHO)(CHH)(OC)	C(CCO)(CNO)(OC)(H)	C(CCO)(H)2	123.0028	0.333	16	123.0028	0.111	16	123.0028	0.111	16	123.3633	0.573	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:2:1:	3:1:1:	C-4:C-3:O-2:	C[6a]-3:C-3:O-2:H-1:	C-3:F-1:F-1:	C(CC[6a]HO)(CFF)(OC)	C(C[6a]C[6a]2)(CCO)(OH)(H)	C(CCO)(F)2	C(CC[6a]HO)(CFF)(OC)	C(C[6a]C[6a]2)(CCO)(OH)(H)	C(CCO)(F)2	125.4650	0.000	1	125.4650	0.000	1	125.4650	0.000	1	123.3633	0.573	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:2:1:	3:1:1:	C-4:C-3:O-2:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[6a]HO)(CHH)(OC)	C(C[6a]N[6a]2)(CCO)(OC)(H)	C(CCO)(H)2	C(CC[6a]HO)(CHH)(OC)	C(C[6a]N[6a]2)(CCO)(OC)(H)	C(CCO)(H)2	123.1817	0.678	4	123.1817	0.460	4	123.1817	0.460	4	123.3633	0.573	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:2:1:	3:3:1:	C-4:C-3:N-2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HO)(CC[6a]H)(NN)	C(C[6a]C[6a]2)(CCN)(OC)(H)	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6a]HO)(CC[6a]H)(NN)	C(C[6a]C[6a]2)(CCN)(OC)(H)	C(C[6a]C[6a]2)(CCN)(H)	120.7210	0.000	1	120.7210	0.000	1	120.7210	0.000	1	120.7210	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:2:1:	4:3:1:	C-4:C-3:C-2:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:O-1:	C(CC[6a]HO)(CCO)(CC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CH3)(CCC)(O)	C(CC[6a]HO)(CCO)(CC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CH3)(CCC)(O)	115.9700	0.000	1	115.9700	0.000	1	115.9700	0.000	1	122.0225	73.266	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:2:1:	4:3:1:	C-4:C-3:O-2:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(OSi)	C(CCO)2(OC)(H)	C(CSiCH)(CCO)(H)	C(CCHO)(CCH)(OSi)	C(CCO)2(OC)(H)	C(CSiCH)(CCO)(H)	128.0750	0.000	1	128.0750	0.000	1	128.0750	0.000	1	122.0225	73.266	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:1:	3:1:1:	C-4:C-3:C-2:	C[6a]-3:N-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CHH)(CN)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	C(CCC)(H)2	C(CC[6a]HN)(CHH)(CN)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	C(CCC)(H)2	127.1570	1.534	2	127.1570	2.354	2	127.1570	2.354	2	127.1570	2.354	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:1:	3:2:1:	C-4:C-3:N-2:	C-3:C-3:N-3:H-1:	C-3:O-2:O-1:	C(CCHN)(COO)(NN)	C(CCH)(CCN)(NCH)(H)	C(CCN)(OC)(O)	C(CCHN)(COO)(NN)	C(CCH)(CCN)(NCH)(H)	C(CCN)(OC)(O)	124.9240	0.000	1	124.9240	0.000	1	124.9240	0.000	1	124.3134	0.628	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:1:	3:2:1:	C-4:C-3:N-2:	C[6a]-3:C-3:N-3:H-1:	C-3:O-2:O-1:	C(CC[6a]HN)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	C(CCN)(OC)(O)	C(CC[6a]HN)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	C(CCN)(OC)(O)	124.9800	0.000	1	124.9800	0.000	1	124.9800	0.000	1	124.3134	0.628	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:1:	3:2:1:	C-4:C-3:N-2:	C[6a]-3:N-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]HN)(COO)(NN)	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	C(CCN)(OC)(O)	C(CC[6a]HN)(COO)(NN)	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	C(CCN)(OC)(O)	123.0120	0.000	1	123.0120	0.000	1	123.0120	0.000	1	124.3134	0.628	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:1:	3:2:1:	C-4:C-3:N-2:	C[6a]-3:N[6]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]N[6]H)(COO)(NN)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	C(CCN)(OC)(O)	C(CC[6a]N[6]H)(COO)(NN)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	C(CCN)(OC)(O)	124.3255	0.011	2	124.3255	0.000	2	124.3255	0.000	2	124.3134	0.628	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:1:	3:3:1:	C-4:C-3:O-2:	C-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(OIr)	C(CCH)2(CCO)(H)	C(CCO)2(H)	C(CCCH)(CCH)(OIr)	C(CCH)2(CCO)(H)	C(CCO)2(H)	116.0620	0.000	1	116.0620	0.000	1	116.0620	0.000	1	122.5793	31.859	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:1:	3:3:1:	C-4:C-3:O-2:	C[6a]-3:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CC[6a]HN)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	C(CCH)(CCO)(H)	C(CC[6a]HN)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	C(CCH)(CCO)(H)	125.8380	0.064	2	125.8380	0.004	2	125.8380	0.004	2	122.5793	31.859	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:1:	3:3:3:	C-4:C-3:C-2:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]HN)(CC[6a]2)(CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(C[6a]C[6a]2)2(CCC)	C(CC[6a]HN)(CC[6a]2)(CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(C[6a]C[6a]2)2(CCC)	124.8220	0.000	1	124.8220	0.000	1	124.8220	0.000	1	124.8220	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:1:	4:3:1:	C-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-3:H-1:	C[5]-4:C-3:H-1:	C(CC[6a]2H)(CC[5]H)(NC[6a])	C(C[6a]C[6a]2)2(CCN)(H)	C(C[5]C[5]2Co)(CCN)(H)	C(CC[6a]2H)(CC[5]H)(NC[6a])	C(C[6a]C[6a]2)2(CCN)(H)	C(C[5]C[5]2Co)(CCN)(H)	116.2310	0.000	1	116.2310	0.000	1	116.2310	0.000	1	116.2310	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:2:	3:3:1:	C-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-3:C-2:	C[6a]-3:C-3:O-1:	C(CC[6a]2C)(CC[6a]O)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]2C)(CC[6a]O)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C(C[6a]C[6a]2)(CCC)(O)	116.5100	0.000	1	116.5100	0.000	1	116.5100	0.000	1	115.3675	2.611	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:2:	3:3:1:	C-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:C-3:H-1:	C(CC[6a]2O)(CCH)(CC)	C(C[6a]C[6a]2)2(CCC)(OH)	C(CC[6a]2)(CCC)(H)	C(CC[6a]2O)(CCH)(CC)	C(C[6a]C[6a]2)2(CCC)(OH)	C(CC[6a]2)(CCC)(H)	114.2250	0.000	1	114.2250	0.000	1	114.2250	0.000	1	115.3675	2.611	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:3:3:3:	3:2:1:	C-4:C-3:O-2:	C[6a]-3:C-3:C-3:C-3:	C-3:O-2:O-1:	C(CC[6a]CC)(COO)(OIr)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C(CCO)(OC)(O)	C(CC[6a]CC)(COO)(OIr)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C(CCO)(OC)(O)	125.4010	0.000	1	125.4010	0.000	1	125.4010	0.000	1	125.4010	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:4:3:1:	3:2:1:	C-4:C-3:N-2:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(COO)(NN)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CCN)(OC)(O)	C(CC[6a]CH)(COO)(NN)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CCN)(OC)(O)	119.4080	0.000	1	119.4080	0.000	1	119.4080	0.000	1	121.2990	7.152	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:4:3:1:	3:2:1:	C-4:C-3:N-2:	N-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CCHN)(COO)(NN)	C(NC[6a]C)(CCHH)(CCN)(H)	C(CCN)(OC)(O)	C(CCHN)(COO)(NN)	C(NC[6a]C)(CCHH)(CCN)(H)	C(CCN)(OC)(O)	123.1900	0.000	1	123.1900	0.000	1	123.1900	0.000	1	121.2990	7.152	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	3:4:3:1:	3:3:1:	C-4:C-3:C-2:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]HP)(CC[6a]O)(CN)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]HP)(CC[6a]O)(CN)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	117.9345	0.008	2	117.9345	0.000	2	117.9345	0.000	2	117.9345	0.000	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	2:3:1:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	I-2:C-3:H-1:	C(CCHH)(CHI)(OS)	C(CCHH)(CCO)(H)2	C(IC[6a])(CCO)(H)	C(CCHH)(CHI)(OS)	C(CCHH)(CCO)(H)2	C(IC[6a])(CCO)(H)	132.6200	0.856	2	132.6200	0.732	2	132.6200	0.732	2	132.6200	0.732	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	2:3:3:	C-4:C-3:O-2:	C[5]-4:C-3:H-1:H-1:	O-2:C-3:C-3:	C(CC[5]HH)(CCO)(OH)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C(OC[5])(CCO)(COO)	C(CC[5]HH)(CCO)(OH)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C(OC[5])(CCO)(COO)	126.9600	0.000	1	126.9600	0.000	1	126.9600	0.000	1	126.9600	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:Br-1:Br-1:	C(CCHH)(CBr2)(CC)	C(CCHH)(CCC)(H)2	C(CCC)(Br)2	C(CCHH)(CBr2)(CC)	C(CCHH)(CCC)(H)2	C(CCC)(Br)2	124.0310	2.748	2	124.0310	7.550	2	124.0310	7.550	2	124.2342	4.645	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:F-1:F-1:	C(CCHH)(CFF)(CC)	C(CCCN)(CCC)(H)2	C(CCC)(F)2	C(CCHH)(CFF)(CC)	C(CCCN)(CCC)(H)2	C(CCC)(F)2	120.8110	0.000	1	120.8110	0.000	1	120.8110	0.000	1	124.2342	4.645	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(CC)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(CC)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	125.2730	0.000	1	125.2730	0.000	1	125.0273	1.012	7	124.2342	4.645	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(CN)	C(CCCH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(CN)	C(CCCH)(CCC)(H)2	C(CCC)(H)2	125.3835	1.164	4	125.3835	1.355	4	125.0273	1.012	7	124.2342	4.645	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(CN)	C(CN[5]HH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(CN)	C(CN[5]HH)(CCC)(H)2	C(CCC)(H)2	124.1920	0.205	2	124.1920	0.042	2	125.0273	1.012	7	124.2342	4.645	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:1:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:O-1:	C(CCHH)(CHO)(NO)	C(CHHN)(CCN)(H)2	C(CCN)(H)(O)	C(CCHH)(CHO)(NO)	C(CHHN)(CCN)(H)2	C(CCN)(H)(O)	119.5840	0.000	1	119.5840	0.000	1	119.5840	0.000	1	124.2342	4.645	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:1:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-3:H-1:H-1:	C(CCFF)(CHH)(OS)	C(CC[6a]HN)(CCO)(F)2	C(CCO)(H)2	C(CCFF)(CHH)(OS)	C(CC[6a]HN)(CCO)(F)2	C(CCO)(H)2	125.6670	0.000	1	125.6670	0.000	1	125.6670	0.000	1	124.2342	4.645	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:1:	C-4:C-3:O-2:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(OC)	C(PC[6a]3)(CCO)(H)2	C(CCO)(H)2	C(CHHP)(CHH)(OC)	C(PC[6a]3)(CCO)(H)2	C(CCO)(H)2	125.7300	0.000	1	125.7300	0.000	1	125.7300	0.000	1	124.2342	4.645	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:2:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(COO)(CC)	C(CCHH)(CCC)(H)2	C(CCC)(OH)(O)	C(CCHH)(COO)(CC)	C(CCHH)(CCC)(H)2	C(CCC)(OH)(O)	117.3020	1.294	2	117.3020	1.674	2	117.3020	1.674	2	118.9632	2.569	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:2:1:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:N-2:Cl-1:	C(CCHH)(CClN)(NO)	C(CCHH)(CCN)(H)2	C(CCN)(NO)(Cl)	C(CCHH)(CClN)(NO)	C(CCHH)(CCN)(H)2	C(CCN)(NO)(Cl)	119.5990	0.813	2	119.5990	0.661	2	119.5990	0.661	2	118.9632	2.569	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:2:1:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(COO)(NN)	C(CCHH)(CCN)(H)2	C(CCN)(OC)(O)	C(CCHH)(COO)(NN)	C(CCHH)(CCN)(H)2	C(CCN)(OC)(O)	118.1760	0.000	1	118.1760	0.000	1	119.1214	3.187	5	118.9632	2.569	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:2:1:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(COO)(NN)	C(CCHH)(CCN)(H)2	C(CCN)(OH)(O)	C(CCHH)(COO)(NN)	C(CCHH)(CCN)(H)2	C(CCN)(OH)(O)	118.2495	1.397	2	118.2495	1.950	2	119.1214	3.187	5	118.9632	2.569	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:2:1:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(COO)(NO)	C(CC[5a]C[6a]H)(CCN)(H)2	C(CCN)(OC)(O)	C(CCHH)(COO)(NO)	C(CC[5a]C[6a]H)(CCN)(H)2	C(CCN)(OC)(O)	120.4660	2.184	2	120.4660	4.768	2	119.1214	3.187	5	118.9632	2.569	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:2:1:	C-4:C-3:N-2:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5]HH)(COO)(NO)	C(C[5]C[5,6a]C[5]H)(CCN)(H)2	C(CCN)(OC)(O)	C(CC[5]HH)(COO)(NO)	C(C[5]C[5,6a]C[5]H)(CCN)(H)2	C(CCN)(OC)(O)	120.2230	0.000	1	120.2230	0.000	1	120.2230	0.000	1	118.9632	2.569	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:2:2:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:N-2:O-2:	C(CCHH)(CNO)(CN)	C(CCHO)(CCC)(H)2	C(CCC)(NC)(OC)	C(CCHH)(CNO)(CN)	C(CCHO)(CCC)(H)2	C(CCC)(NC)(OC)	122.5190	0.000	1	122.5190	0.000	1	122.5190	0.000	1	122.5190	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:C-2:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(CN)	C(C[5]C[5,6a]O[5]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5]HH)(CC[6a]H)(CN)	C(C[5]C[5,6a]O[5]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	121.1847	0.292	4	121.1847	0.086	4	121.1847	0.086	4	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(NN)	C(CCHH)(CCN)(H)2	C(CCH)(CCN)(H)	C(CCHH)(CCH)(NN)	C(CCHH)(CCN)(H)2	C(CCH)(CCN)(H)	121.4230	0.000	1	121.4230	0.000	1	121.4230	0.000	1	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:C-3:I-1:	C(CCHH)(CCI)(NN)	C(CCHH)(CCN)(H)2	C(CCH)(CCN)(I)	C(CCHH)(CCI)(NN)	C(CCHH)(CCN)(H)2	C(CCH)(CCN)(I)	119.9960	0.000	1	119.9960	0.000	1	119.9960	0.000	1	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-3:C-3:H-1:	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	C(CC[6a]N)(CCO)(H)	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	C(CC[6a]N)(CCO)(H)	120.5130	0.000	1	120.5130	0.000	1	121.5063	0.788	3	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-3:C-3:H-1:	C(CCFF)(CCH)(OH)	C(CCFF)(CCO)(F)2	C(CC[6a]O)(CCO)(H)	C(CCFF)(CCH)(OH)	C(CCFF)(CCO)(F)2	C(CC[6a]O)(CCO)(H)	122.2220	0.000	1	122.2220	0.000	1	121.5063	0.788	3	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-3:C-3:H-1:	C(CCFF)(CCH)(OH)	C(CF3)(CCO)(F)2	C(CCH)(CCO)(H)	C(CCFF)(CCH)(OH)	C(CF3)(CCO)(F)2	C(CCH)(CCO)(H)	121.7840	0.000	1	121.7840	0.000	1	121.5063	0.788	3	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(OC)	C(CC[6a]HH)(CCO)(H)2	C(CCH)(CCO)(H)	C(CCHH)(CCH)(OC)	C(CC[6a]HH)(CCO)(H)2	C(CCH)(CCO)(H)	123.9670	0.000	1	123.9670	0.000	1	122.2724	11.556	5	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(OC)	C(CC[6a]HO)(CCO)(H)2	C(CCO)(COO)(H)	C(CCHH)(CCH)(OC)	C(CC[6a]HO)(CCO)(H)2	C(CCO)(COO)(H)	126.5890	0.000	1	126.5890	0.000	1	122.2724	11.556	5	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(OIr)	C(CCHH)(CCO)(H)2	C(CC[6a]O)(CCO)(H)	C(CCHH)(CCH)(OIr)	C(CCHH)(CCO)(H)2	C(CC[6a]O)(CCO)(H)	118.2180	0.000	1	118.2180	0.000	1	122.2724	11.556	5	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(OIr)	C(CH3)(CCO)(H)2	C(CCO)(CHH)(H)	C(CCHH)(CCH)(OIr)	C(CH3)(CCO)(H)2	C(CCO)(CHH)(H)	123.0780	0.000	1	123.0780	0.000	1	122.2724	11.556	5	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(ORh)	C(CH3)(CCO)(H)2	C(CC[6a]O)(CCO)(H)	C(CCHH)(CCH)(ORh)	C(CH3)(CCO)(H)2	C(CC[6a]O)(CCO)(H)	119.5100	0.000	1	119.5100	0.000	1	122.2724	11.556	5	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:1:	C-4:C-3:O-2:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(OIr)	C(C[5]C[5,6a]2C)(CCO)(H)2	C(CCO)2(H)	C(CC[5]HH)(CCH)(OIr)	C(C[5]C[5,6a]2C)(CCO)(H)2	C(CCO)2(H)	116.3200	0.000	1	116.3200	0.000	1	116.3200	0.000	1	121.2239	5.671	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:2:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:N-3:S-2:	C(CCHH)(CNS)(CN)	C(CCHH)(CCC)(H)2	C(CCC)(NHH)(SC)	C(CCHH)(CNS)(CN)	C(CCHH)(CCC)(H)2	C(CCC)(NHH)(SC)	124.6870	0.000	1	124.6870	0.000	1	124.6870	0.000	1	121.4363	4.456	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:C-3:S-2:	C(CCHH)(CCS)(NO)	C(CCHH)(CCN)(H)2	C(CC[6a]2)(CCN)(SC)	C(CCHH)(CCS)(NO)	C(CCHH)(CCN)(H)2	C(CC[6a]2)(CCN)(SC)	120.4590	0.000	1	120.4590	0.000	1	120.4590	0.000	1	121.4363	4.456	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:N-2:	C(CCHH)(CNN)(NO)	C(CCHH)(CCN)(H)2	C(CCN)(NHH)(NO)	C(CCHH)(CNN)(NO)	C(CCHH)(CCN)(H)2	C(CCN)(NHH)(NO)	119.3590	0.000	1	119.3590	0.000	1	119.3590	0.000	1	121.4363	4.456	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:2:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-3:C-3:C-2:	C(CCFF)(CCC)(OH)	C(CCFF)(CCO)(F)2	C(CCO)(CNO)(CN)	C(CCFF)(CCC)(OH)	C(CCFF)(CCO)(F)2	C(CCO)(CNO)(CN)	121.3080	2.531	2	121.3080	6.408	2	121.3080	6.408	2	121.4363	4.456	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:2:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:C-2:	C(CCHH)(CCC)(OC)	C(CC[6a]HH)(CCO)(H)2	C(CCC)(CCO)(CN)	C(CCHH)(CCC)(OC)	C(CC[6a]HH)(CCO)(H)2	C(CCC)(CCO)(CN)	121.4970	0.000	1	121.4970	0.000	1	121.4970	0.000	1	121.4363	4.456	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:3:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:C-3:N-3:	C(CCHH)(CCN)(NO)	C(CCHH)(CCN)(H)2	C(CC[6a]2)(CCN)(NOO)	C(CCHH)(CCN)(NO)	C(CCHH)(CCN)(H)2	C(CC[6a]2)(CCN)(NOO)	120.1780	0.000	1	120.1780	0.000	1	120.1780	0.000	1	120.1517	0.815	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:3:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(OPd)	C(CCCH)(CCO)(H)2	C(CCC)(CCO)2	C(CCHH)(CCC)(OPd)	C(CCCH)(CCO)(H)2	C(CCC)(CCO)2	120.1385	1.276	2	120.1385	1.629	2	120.1385	1.629	2	120.1517	0.815	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(CC)	C(CH3)(CCC)(H)2	C(CH3)(CCC)(H)	C(CCHH)(CCH)(CC)	C(CH3)(CCC)(H)2	C(CH3)(CCC)(H)	114.2070	0.000	1	114.2070	0.000	1	119.7510	61.472	2	123.6714	26.232	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(CN)	C(CCHH)(CCC)(H)2	C(CH3)(CCC)(H)	C(CCHH)(CCH)(CN)	C(CCHH)(CCC)(H)2	C(CH3)(CCC)(H)	125.2950	0.000	1	125.2950	0.000	1	119.7510	61.472	2	123.6714	26.232	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:1:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(NC)	C(CH3)(CCN)(H)2	C(CCHH)(CCN)(H)	C(CCHH)(CCH)(NC)	C(CH3)(CCN)(H)2	C(CCHH)(CCN)(H)	124.8255	0.967	2	124.8255	0.934	2	124.8255	0.934	2	123.6714	26.232	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:1:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCO)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(O)	C(CCHH)(CCO)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(O)	118.1160	0.000	1	118.1160	0.000	1	118.1160	0.000	1	123.6714	26.232	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:1:	C-4:C-3:N-2:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[6]HH)(CCO)(NO)	C(C[6]C[6]2H)(CCN)(H)2	C(CCHH)(CCN)(O)	C(CC[6]HH)(CCO)(NO)	C(C[6]C[6]2H)(CCN)(H)2	C(CCHH)(CCN)(O)	120.6157	0.714	3	120.6157	0.510	3	120.6157	0.510	3	123.6714	26.232	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-4:C-3:H-1:	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	C(CCHH)(CCO)(H)	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	C(CCHH)(CCO)(H)	123.9900	0.000	1	123.9900	0.000	1	123.9900	0.000	1	123.6714	26.232	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(OC)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)	C(CCHH)(CCH)(OC)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)	130.5200	0.105	2	130.5200	0.011	2	130.5200	0.011	2	123.6714	26.232	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:1:	C-4:C-3:O-2:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCH)(OSi)	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]CH)(CCO)(H)	C(CC[5]HH)(CCH)(OSi)	C(C[5]C[5]2H)(CCO)(H)2	C(CC[5]CH)(CCO)(H)	129.9110	0.000	1	129.9110	0.000	1	129.9110	0.000	1	123.6714	26.232	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:2:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C(CCHH)(CCC)(CC)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(CC)	C(CCHH)(CCC)(CC)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(CC)	122.8510	0.000	1	122.8510	0.000	1	122.8510	0.000	1	123.6819	13.085	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:2:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-4:C-3:S-2:	C(CCHH)(CCS)(CN)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(SC)	C(CCHH)(CCS)(CN)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(SC)	127.1955	2.562	2	127.1955	6.563	2	127.1955	6.563	2	123.6819	13.085	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(NMo)	C(CH3)(CCN)(H)2	C(CCHH)(CCN)(NMo)	C(CCHH)(CCN)(NMo)	C(CH3)(CCN)(H)2	C(CCHH)(CCN)(NMo)	127.6600	0.000	1	127.6600	0.000	1	121.5445	17.230	4	123.6819	13.085	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(NN)	C(CH3)(CCN)(H)2	C(CH3)(CCN)(NN)	C(CCHH)(CCN)(NN)	C(CH3)(CCN)(H)2	C(CH3)(CCN)(NN)	119.5560	0.000	1	119.5560	0.000	1	121.5445	17.230	4	123.6819	13.085	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(NO)	C(CCHH)(CCN)(NO)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(NO)	119.4810	1.349	2	119.4810	1.820	2	121.5445	17.230	4	123.6819	13.085	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:2:	C-4:C-3:S-2:	C-4:C-3:H-1:H-1:	C-4:C-3:C-2:	C(CCHH)(CCC)(SC)	C(CCHH)(CCS)(H)2	C(CCHH)(CCS)(CN)	C(CCHH)(CCC)(SC)	C(CCHH)(CCS)(H)2	C(CCHH)(CCS)(CN)	124.8585	0.045	2	124.8585	0.002	2	124.8585	0.002	2	123.6819	13.085	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:3:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	S-4:C-3:C-3:	C(CCHH)(CCS)(NO)	C(CCHH)(CCN)(H)2	C(SC[6a]OO)(CC[6a]2)(CCN)	C(CCHH)(CCS)(NO)	C(CCHH)(CCN)(H)2	C(SC[6a]OO)(CC[6a]2)(CCN)	118.1710	3.562	2	118.1710	12.691	2	118.1710	12.691	2	120.4797	22.335	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:1:1:	4:3:3:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(OSi)	C(CCHH)(CCO)(H)2	C(CHHO)(CCH)(CCO)	C(CCHH)(CCC)(OSi)	C(CCHH)(CCO)(H)2	C(CHHO)(CCH)(CCO)	125.0970	0.000	1	125.0970	0.000	1	125.0970	0.000	1	120.4797	22.335	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:2:1:	3:1:1:	C-4:C-3:C-2:	C[4]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[4]HO)(CHH)(CN)	C(C[4]C[4]N[4]H)(CCC)(OH)(H)	C(CCC)(H)2	C(CC[4]HO)(CHH)(CN)	C(C[4]C[4]N[4]H)(CCC)(OH)(H)	C(CCC)(H)2	124.1380	0.000	1	124.1380	0.000	1	124.1380	0.000	1	124.1380	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:2:1:	3:2:1:	C-4:C-3:N-2:	C-4:C-3:O-2:H-1:	C-3:N-2:H-1:	C(CCHO)(CHN)(NN)	C(CCHO)(CCN)(OC)(H)	C(CCN)(NN)(H)	C(CCHO)(CHN)(NN)	C(CCHO)(CCN)(OC)(H)	C(CCN)(NN)(H)	116.8600	0.000	1	116.8600	0.000	1	116.8600	0.000	1	116.8600	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:2:1:	4:3:1:	C-4:C-3:N-2:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(NS)	C(CCHH)(CCN)(OC)(H)	C(CCCH)(CCN)(H)	C(CCHO)(CCH)(NS)	C(CCHH)(CCN)(OC)(H)	C(CCCH)(CCN)(H)	126.0090	0.000	1	126.0090	0.000	1	126.0090	0.000	1	126.0090	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:2:1:	4:4:3:	C-4:C-3:S-2:	C[6]-4:C-3:S-2:H-1:	C-4:C-4:C-3:	C(CC[6]HS)(CCC)(SC)	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	C(CH3)2(CCS)	C(CC[6]HS)(CCC)(SC)	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	C(CH3)2(CCS)	122.9920	0.000	1	122.9920	0.000	1	122.9920	0.000	1	122.9920	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:3:1:	3:1:1:	C-4:C-3:C-2:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(CN)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]C[5]H)(CHH)(CN)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	122.9840	0.000	1	122.9840	0.000	1	122.9840	0.000	1	122.9840	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:3:1:	4:4:3:	C-4:C-3:S-2:	C[6]-4:S-3:C-3:H-1:	C-4:C-4:C-3:	C(CC[6]HS)(CCC)(SCo)	C(C[6]C[6]N[6]H)(SCo2)(CCS)(H)	C(CH3)2(CCS)	C(CC[6]HS)(CCC)(SCo)	C(C[6]C[6]N[6]H)(SCo2)(CCS)(H)	C(CH3)2(CCS)	124.8930	0.000	1	124.8930	0.000	1	124.8930	0.000	1	124.8930	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:3:3:3:	4:3:2:	C-4:C-3:C-2:	Si-4:Ga-3:Ga-3:C-3:	C-4:C-3:C-2:	C(CGa2Si)(CCC)(CC)	C(SiC3)(GaII)2(CCC)	C(CGa2Si)(CCC)(CC)	C(CGa2Si)(CCC)(CC)	C(SiC3)(GaII)2(CCC)	C(CGa2Si)(CCC)(CC)	126.1490	0.000	2	126.1490	0.000	2	126.1490	0.000	2	126.1490	0.000	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:3:1:	3:2:1:	C-4:C-3:N-2:	S-4:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CCHS)(COO)(NN)	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCN)(OC)(O)	C(CCHS)(COO)(NN)	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCN)(OC)(O)	127.7150	0.000	1	127.7150	0.000	1	127.7150	0.000	1	120.5294	16.217	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:3:1:	3:2:1:	C-4:C-3:O-2:	C-4:C-4:C-3:H-1:	C-3:N-2:H-1:	C(CCCH)(CHN)(OCo)	C(CH3)2(CCO)(H)	C(CCO)(NN)(H)	C(CCCH)(CHN)(OCo)	C(CH3)2(CCO)(H)	C(CCO)(NN)(H)	118.4755	0.182	2	118.4755	0.033	2	118.7330	0.109	4	120.5294	16.217	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:3:1:	3:2:1:	C-4:C-3:O-2:	C-4:C-4:C-3:H-1:	C-3:N-2:H-1:	C(CCCH)(CHN)(ONi)	C(CH3)2(CCO)(H)	C(CCO)(NN)(H)	C(CCCH)(CHN)(ONi)	C(CH3)2(CCO)(H)	C(CCO)(NN)(H)	118.9905	0.169	2	118.9905	0.029	2	118.7330	0.109	4	120.5294	16.217	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:3:1:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(OFe)	C(CH3)2(CCO)(H)	C(CCO)2(H)	C(CCCH)(CCH)(OFe)	C(CH3)2(CCO)(H)	C(CCO)2(H)	120.0118	0.624	5	120.0118	0.390	5	120.0118	0.390	5	120.0118	0.390	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:3:1:	4:3:1:	C-4:C-3:O-2:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[5]CH)(CCH)(OSi)	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C(CC[5]HH)(CCO)(H)	C(CC[5]CH)(CCH)(OSi)	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C(CC[5]HH)(CCO)(H)	125.6390	0.000	1	125.6390	0.000	1	125.6390	0.000	1	125.6390	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:3:1:	4:3:2:	C-4:C-3:C-2:	C-4:C-4:C-3:H-1:	C-4:C-3:C-2:	C(CCCH)(CCC)(CC)	C(CH3)2(CCC)(H)	C(CCCH)(CCC)(CC)	C(CCCH)(CCC)(CC)	C(CH3)2(CCC)(H)	C(CCCH)(CCC)(CC)	118.1250	0.000	1	118.1250	0.000	1	118.1250	0.000	1	118.1250	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:3:3:	3:1:1:	C-4:C-3:O-2:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(OSi)	C(CC[6a]HH)2(CCO)2	C(CCO)(H)2	C(CC3)(CHH)(OSi)	C(CC[6a]HH)2(CCO)2	C(CCO)(H)2	127.2230	0.000	1	127.2230	0.000	1	126.4415	1.221	2	126.4415	1.221	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:3:3:	3:1:1:	C-4:C-3:O-2:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(OSi)	C(CH3)2(CCO)2	C(CCO)(H)2	C(CC3)(CHH)(OSi)	C(CH3)2(CCO)2	C(CCO)(H)2	125.6600	0.000	1	125.6600	0.000	1	126.4415	1.221	2	126.4415	1.221	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:3:3:	4:3:2:	C-4:C-3:C-2:	Ga-4:Si-4:Ga-3:C-3:	C-4:C-3:C-2:	C(CGa2Si)(CCC)(CC)	C(GaIIO)(SiC3)(GaII)(CCC)	C(CGa2Si)(CCC)(CC)	C(CGa2Si)(CCC)(CC)	C(GaIIO)(SiC3)(GaII)(CCC)	C(CGa2Si)(CCC)(CC)	126.4950	0.000	2	126.4950	0.000	2	126.4950	0.000	2	126.4950	0.000	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:1:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(OB)	C(CH3)3(CCO)	C(CCO)(H)2	C(CC3)(CHH)(OB)	C(CH3)3(CCO)	C(CCO)(H)2	125.4600	0.000	1	125.4600	0.000	1	125.5720	0.025	2	125.5720	0.025	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:1:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CHH)(OMo)	C(CH3)3(CCO)	C(CCO)(H)2	C(CC3)(CHH)(OMo)	C(CH3)3(CCO)	C(CCO)(H)2	125.6840	0.000	1	125.6840	0.000	1	125.5720	0.025	2	125.5720	0.025	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:2:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:N-2:H-1:	C(CC3)(CHN)(OCo)	C(CH3)3(CCO)	C(CCO)(NN)(H)	C(CC3)(CHN)(OCo)	C(CH3)3(CCO)	C(CCO)(NN)(H)	122.2420	0.198	2	122.2420	0.039	2	122.2420	0.039	2	122.2420	0.039	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:N-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(NSi)	C(CH3)3(CCN)	C(CC[6a]N)(CCN)(H)	C(CC3)(CCH)(NSi)	C(CH3)3(CCN)	C(CC[6a]N)(CCN)(H)	113.8690	0.000	1	113.8690	0.000	1	113.8690	0.000	1	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OAg)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OAg)	C(CH3)3(CCO)	C(CCO)2(H)	119.6765	1.245	4	119.6765	1.551	4	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OCo)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OCo)	C(CH3)3(CCO)	C(CCO)2(H)	119.4625	0.697	2	119.4625	0.485	2	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OCo)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	C(CC3)(CCH)(OCo)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	120.4790	0.103	2	120.4790	0.011	2	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OCr)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OCr)	C(CH3)3(CCO)	C(CCO)2(H)	121.3832	0.491	6	121.3832	0.241	6	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OCu)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OCu)	C(CH3)3(CCO)	C(CCO)2(H)	121.9345	0.171	4	121.9345	0.029	4	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OCu)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	C(CC3)(CCH)(OCu)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	121.5257	0.439	9	121.5257	0.193	9	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OFe)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OFe)	C(CH3)3(CCO)	C(CCO)2(H)	121.9500	1.110	13	121.9500	1.233	13	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OFe)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	C(CC3)(CCH)(OFe)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	121.8677	0.418	6	121.8677	0.175	6	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OH)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	C(CC3)(CCH)(OH)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	125.0100	0.000	1	125.0100	0.000	1	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OIr)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OIr)	C(CH3)3(CCO)	C(CCO)2(H)	122.1247	1.671	3	122.1247	2.792	3	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OMg)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OMg)	C(CH3)3(CCO)	C(CCO)2(H)	120.8980	0.617	2	120.8980	0.380	2	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OMn)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OMn)	C(CH3)3(CCO)	C(CCO)2(H)	119.8275	1.887	2	119.8275	3.562	2	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(ONi)	C(CH3)3(CCO)	C(CCO)(CHN)(H)	C(CC3)(CCH)(ONi)	C(CH3)3(CCO)	C(CCO)(CHN)(H)	122.3430	0.000	1	122.3430	0.000	1	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(ONi)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(ONi)	C(CH3)3(CCO)	C(CCO)2(H)	120.3777	0.538	12	120.3777	0.289	12	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(ONi)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	C(CC3)(CCH)(ONi)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	120.5934	0.904	5	120.5934	0.817	5	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OPd)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OPd)	C(CH3)3(CCO)	C(CCO)2(H)	120.0678	0.966	4	120.0678	0.934	4	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OPt)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OPt)	C(CH3)3(CCO)	C(CCO)2(H)	120.4689	1.388	46	120.4689	1.927	46	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OSr)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OSr)	C(CH3)3(CCO)	C(CCO)2(H)	119.2275	1.433	2	119.2275	2.054	2	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OZn)	C(CH3)3(CCO)	C(CCN)(CCO)(H)	C(CC3)(CCH)(OZn)	C(CH3)3(CCO)	C(CCN)(CCO)(H)	119.5936	0.827	5	119.5936	0.684	5	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OZn)	C(CH3)3(CCO)	C(CCO)2(H)	C(CC3)(CCH)(OZn)	C(CH3)3(CCO)	C(CCO)2(H)	120.4442	1.033	4	120.4442	1.066	4	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	3:3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(OZn)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	C(CC3)(CCH)(OZn)	C(CH3)3(CCO)	C(CC[6a]O)(CCO)(H)	120.5675	0.107	2	120.5675	0.011	2	120.8057	1.728	135	120.7547	2.069	136	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:2:	4:4:4:3:	4:3:1:	C-4:C-3:N-2:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(NV)	C(CH3)3(CCN)	C(CC3)(CCN)(H)	C(CC3)(CCH)(NV)	C(CH3)3(CCN)	C(CC3)(CCN)(H)	118.4290	0.000	1	118.4290	0.000	1	118.4290	0.000	1	118.4290	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	2:3:1:1:	3:1:1:	C-4:C-3:C-3:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CCC)(CHH)	C(OC[6a])(CCC)(H)2	C(CCC)(H)2	C(CHHO)(CCC)(CHH)	C(OC[6a])(CCC)(H)2	C(CCC)(H)2	120.6835	0.234	2	120.6835	0.055	2	120.6835	0.055	2	120.6835	0.055	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	2:3:1:1:	3:3:3:	C-4:C-3:C-3:	O-2:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CHHO)(CCC)(CHH)	C(OC[6a])(CCC)(H)2	C(CC[6a]N)(CC[6a]O)(CCC)	C(CHHO)(CCC)(CHH)	C(OC[6a])(CCC)(H)2	C(CC[6a]N)(CC[6a]O)(CCC)	116.9600	0.000	1	116.9600	0.000	1	116.9600	0.000	1	116.9600	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	2:3:1:1:	4:3:3:	C-4:C-3:C-3:	O-2:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CCC)(CHH)	C(OC[6a])(CCC)(H)2	C(CHHO)(CCC)(CHH)	C(CHHO)(CCC)(CHH)	C(OC[6a])(CCC)(H)2	C(CHHO)(CCC)(CHH)	116.0290	0.000	1	116.0290	0.000	1	116.0290	0.000	1	116.0290	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	2:4:3:1:	3:2:1:	C-4:C-3:C-3:	S-2:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CCHS)(CCH)(COO)	C(SC[5a])(CCHH)(CCC)(H)	C(CCC)(OC)(O)	C(CCHS)(CCH)(COO)	C(SC[5a])(CCHH)(CCC)(H)	C(CCC)(OC)(O)	114.0730	0.000	1	114.0730	0.000	1	114.0730	0.000	1	114.0730	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	2:4:3:1:	4:3:1:	C-4:C-3:C-3:	S-2:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCHS)(CCH)(COO)	C(SC[5a])(CCHH)(CCC)(H)	C(CCHH)(CCC)(H)	C(CCHS)(CCH)(COO)	C(SC[5a])(CCHH)(CCC)(H)	C(CCHH)(CCC)(H)	126.1830	0.000	1	126.1830	0.000	1	126.1830	0.000	1	126.1830	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-2:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[6])(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[6])(CCC)(H)	115.8190	0.666	4	115.8190	0.444	4	115.8190	0.444	4	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-2:C-3:O-1:	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(NC[6a])(CCC)(O)	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(NC[6a])(CCC)(O)	115.1090	0.000	1	115.1090	0.000	1	115.1090	0.000	1	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:H-1:	C(CH3)(CCO)(CHO)	C(CCC)(H)3	C(OC[6a])(CCC)(H)	C(CH3)(CCO)(CHO)	C(CCC)(H)3	C(OC[6a])(CCC)(H)	119.4620	0.000	1	119.4620	0.000	1	119.4620	0.000	1	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:O-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(OC[5,6])(CCC)(O)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(OC[5,6])(CCC)(O)	114.2580	0.363	2	114.2580	0.132	2	115.8123	3.572	30	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:O-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(OC[5])(CCC)(O)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(OC[5])(CCC)(O)	114.0590	0.000	1	114.0590	0.000	1	115.8123	3.572	30	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:O-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(OC[6,6])(CCC)(O)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(OC[6,6])(CCC)(O)	114.5670	0.000	1	114.5670	0.000	1	115.8123	3.572	30	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:O-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(OC[6])(CCC)(O)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(OC[6])(CCC)(O)	116.0490	1.678	15	116.0490	2.816	15	115.8123	3.572	30	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:O-1:	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(OC[5])(CCC)(O)	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(OC[5])(CCC)(O)	114.5190	0.000	1	114.5190	0.000	1	115.8123	3.572	30	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:O-1:	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(OC[6,6])(CCC)(O)	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(OC[6,6])(CCC)(O)	119.7430	0.000	1	119.7430	0.000	1	115.8123	3.572	30	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:O-1:	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(OC[6a])(CCC)(O)	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(OC[6a])(CCC)(O)	116.0535	2.141	8	116.0535	4.585	8	115.8123	3.572	30	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:O-1:	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(ON[5])(CCC)(O)	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(ON[5])(CCC)(O)	113.8030	0.000	1	113.8030	0.000	1	115.8123	3.572	30	115.8949	3.385	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	2:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:C-3:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(OC[6a])(CCC)(CCO)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(OC[6a])(CCC)(CCO)	119.3020	0.000	1	119.3020	0.000	1	119.3020	0.000	1	119.3020	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	C-3:H-1:H-1:	C(CF3)(CCS)(CHH)	C(CCC)(F)3	C(CCC)(H)2	C(CF3)(CCS)(CHH)	C(CCC)(F)3	C(CCC)(H)2	119.4830	0.000	1	119.4830	0.000	1	119.4830	0.000	1	123.2077	3.860	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CCC)(H)2	119.9552	2.485	5	119.9552	6.175	5	123.4699	2.577	96	123.2077	3.860	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CH3)(CCH)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CH3)(CCH)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.8034	0.538	5	121.8034	0.289	5	123.4699	2.577	96	123.2077	3.860	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CH3)(CHH)(CHO)	C(CCC)(H)3	C(CCC)(H)2	C(CH3)(CHH)(CHO)	C(CCC)(H)3	C(CCC)(H)2	125.4463	0.365	3	125.4463	0.134	3	123.4699	2.577	96	123.2077	3.860	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(CCC)(H)2	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(CCC)(H)2	123.5722	1.519	34	123.5722	2.308	34	123.4699	2.577	96	123.2077	3.860	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(H)2	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(H)2	123.8066	1.012	49	123.8066	1.025	49	123.4699	2.577	96	123.2077	3.860	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:O-1:	C(CH3)(CCH)(CHO)	C(CCC)(H)3	C(CCC)(H)(O)	C(CH3)(CCH)(CHO)	C(CCC)(H)3	C(CCC)(H)(O)	117.6475	0.323	4	117.6475	0.105	4	117.6475	0.105	4	123.2077	3.860	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CH3)(CHH)(NCC)	C(CCN)(H)3	C(CCN)(H)2	C(CH3)(CHH)(NCC)	C(CCN)(H)3	C(CCN)(H)2	123.9960	0.000	1	123.9960	0.000	1	123.9960	0.000	1	123.2077	3.860	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	C-3:N-2:H-1:	C(CF3)(CCC)(CHN)	C(CCC)(F)3	C(CCC)(NC)(H)	C(CF3)(CCC)(CHN)	C(CCC)(F)3	C(CCC)(NC)(H)	118.6150	0.000	1	118.6150	0.000	1	118.6150	0.000	1	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	C-3:O-2:O-1:	C(CF3)(CHN)(COO)	C(CCC)(F)3	C(CCC)(OC)(O)	C(CF3)(CHN)(COO)	C(CCC)(F)3	C(CCC)(OC)(O)	119.6690	0.000	1	119.6690	0.000	1	119.6690	0.000	1	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-2:H-1:	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(CCC)(CN)(H)	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(CCC)(CN)(H)	121.8190	0.000	2	121.8190	0.000	2	116.4703	79.568	4	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-2:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)(CH)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)(CH)(H)	111.1215	11.148	2	111.1215	124.268	2	116.4703	79.568	4	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:N-2:H-1:	C(CH3)(CCH)(CHN)	C(CCC)(H)3	C(CCC)(NN)(H)	C(CH3)(CCH)(CHN)	C(CCC)(H)3	C(CCC)(NN)(H)	118.7380	0.478	2	118.7380	0.228	2	118.7380	0.228	2	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:H-1:	C(CH3)(CHH)(CHO)	C(CCC)(H)3	C(CCC)(OIr)(H)	C(CH3)(CHH)(CHO)	C(CCC)(H)3	C(CCC)(OIr)(H)	118.9390	0.000	1	118.9390	0.000	1	120.2408	10.261	5	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:H-1:	C(CH3)(CHH)(CHO)	C(CCC)(H)3	C(CCC)(ORh)(H)	C(CH3)(CHH)(CHO)	C(CCC)(H)3	C(CCC)(ORh)(H)	116.0580	0.000	1	116.0580	0.000	1	120.2408	10.261	5	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:H-1:	C(CH3)(CHH)(CHO)	C(CCC)(H)3	C(CCC)(ORu)(H)	C(CH3)(CHH)(CHO)	C(CCC)(H)3	C(CCC)(ORu)(H)	119.2750	0.000	1	119.2750	0.000	1	120.2408	10.261	5	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:H-1:	C(CH3)(CHO)(COO)	C(CCC)(H)3	C(CCC)(OC)(H)	C(CH3)(CHO)(COO)	C(CCC)(H)3	C(CCC)(OC)(H)	123.4660	0.342	2	123.4660	0.117	2	120.2408	10.261	5	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	115.7569	1.604	23	115.7569	2.574	23	116.1615	3.578	72	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)(OH)(O)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)(OH)(O)	115.9795	1.613	23	115.9795	2.603	23	116.1615	3.578	72	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)(OZn)(O)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)(OZn)(O)	113.0280	0.000	1	113.0280	0.000	1	116.1615	3.578	72	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	116.6063	2.275	20	116.6063	5.177	20	116.1615	3.578	72	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(OCu)(O)	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(OCu)(O)	117.9050	1.167	2	117.9050	1.361	2	116.1615	3.578	72	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(OH)(O)	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(OH)(O)	115.9950	0.000	1	115.9950	0.000	1	116.1615	3.578	72	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(CHO)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	C(CH3)(CHO)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	118.3655	2.502	2	118.3655	6.262	2	116.1615	3.578	72	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:S-2:H-1:	C(CH3)(CCC)(CHS)	C(CCC)(H)3	C(CCC)(SCo)(H)	C(CH3)(CCC)(CHS)	C(CCC)(H)3	C(CCC)(SCo)(H)	121.1200	0.000	1	121.1200	0.000	1	121.1200	0.000	1	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-2:H-1:	C(CH3)(CCH)(NCC)	C(CCN)(H)3	C(CCN)(CC)(H)	C(CH3)(CCH)(NCC)	C(CCN)(H)3	C(CCN)(CC)(H)	120.2930	0.000	1	120.2930	0.000	1	121.1110	1.338	2	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-2:H-1:	C(CH3)(CCH)(NHP)	C(CCN)(H)3	C(CCN)(CN)(H)	C(CH3)(CCH)(NHP)	C(CCN)(H)3	C(CCN)(CN)(H)	121.9290	0.000	1	121.9290	0.000	1	121.1110	1.338	2	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CH3)(COO)(NCH)	C(CCN)(H)3	C(CCN)(OC)(O)	C(CH3)(COO)(NCH)	C(CCN)(H)3	C(CCN)(OC)(O)	114.2560	0.000	1	114.2560	0.000	1	114.2560	0.000	1	116.6749	8.003	89	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:2:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-2:C-2:	C(CH3)(CCC)(CCH)	C(CCC)(H)3	C(CCC)(CN)2	C(CH3)(CCC)(CCH)	C(CCC)(H)3	C(CCC)(CN)2	119.6510	0.413	3	119.6510	0.171	3	119.6510	0.171	3	117.9758	1.213	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:2:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-2:	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(OCu)2	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(OCu)2	117.7418	0.786	14	117.7418	0.618	14	117.6407	0.727	15	117.9758	1.213	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:2:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-2:	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(OMo)2	C(CH3)(CHH)(COO)	C(CCC)(H)3	C(CCC)(OMo)2	116.2260	0.000	1	116.2260	0.000	1	117.6407	0.727	15	117.9758	1.213	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:2:3:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	C-3:S-2:C-3:	C(CF3)(CCS)(CHH)	C(CCC)(F)3	C(CC[6a]H)(SC[6a])(CCC)	C(CF3)(CCS)(CHH)	C(CCC)(F)3	C(CC[6a]H)(SC[6a])(CCC)	116.8800	0.000	1	116.8800	0.000	1	116.8800	0.000	1	116.8800	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(CCO)	C(CCC)(F)3	C(CCC)(CCH)(H)	C(CF3)(CCH)(CCO)	C(CCC)(F)3	C(CCC)(CCH)(H)	116.9150	0.000	1	116.9150	0.000	1	117.8755	1.845	2	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(CCO)	C(CCC)(F)3	C(CN[5]O)(CCC)(H)	C(CF3)(CCH)(CCO)	C(CCC)(F)3	C(CN[5]O)(CCC)(H)	118.8360	0.000	1	118.8360	0.000	1	117.8755	1.845	2	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	C-3:N-3:H-1:	C(CF3)(CCC)(CHN)	C(CCC)(F)3	C(CCC)(NCH)(H)	C(CF3)(CCC)(CHN)	C(CCC)(F)3	C(CCC)(NCH)(H)	117.9330	0.000	1	117.9330	0.000	1	117.9330	0.000	1	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	N-3:C-3:H-1:	C(CF3)(CHN)(COO)	C(CCC)(F)3	C(NC[6a]H)(CCC)(H)	C(CF3)(CHN)(COO)	C(CCC)(F)3	C(NC[6a]H)(CCC)(H)	119.6800	0.000	1	119.6800	0.000	1	119.6800	0.000	1	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCC)(CCH)	C(CCC)(H)3	C(CCC)(CCO)(H)	C(CH3)(CCC)(CCH)	C(CCC)(H)3	C(CCC)(CCO)(H)	114.2890	0.000	1	114.2890	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCC)(CCH)	C(CCC)(H)3	C(CC[6a]H)(CCC)(H)	C(CH3)(CCC)(CCH)	C(CCC)(H)3	C(CC[6a]H)(CCC)(H)	119.9643	0.914	3	119.9643	0.835	3	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CAlH)(CCC)(H)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CAlH)(CCC)(H)	116.8400	0.000	1	116.8400	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CCC)2(H)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CCC)2(H)	117.7900	2.075	2	117.7900	4.304	2	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CN[5]O)(CCC)(H)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CN[5]O)(CCC)(H)	120.3910	0.003	2	120.3910	0.000	2	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CHH)	C(CCC)(H)3	C(CBH)(CCC)(H)	C(CH3)(CCH)(CHH)	C(CCC)(H)3	C(CBH)(CCC)(H)	118.8800	0.000	1	118.8800	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CHH)	C(CCC)(H)3	C(CCC)(CHP)(H)	C(CH3)(CCH)(CHH)	C(CCC)(H)3	C(CCC)(CHP)(H)	117.7580	0.269	2	117.7580	0.072	2	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CHH)	C(CCC)(H)3	C(CC[5]H)(CCC)(H)	C(CH3)(CCH)(CHH)	C(CCC)(H)3	C(CC[5]H)(CCC)(H)	118.8100	0.000	1	118.8100	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CHH)	C(CCC)(H)3	C(COsH)(CCC)(H)	C(CH3)(CCH)(CHH)	C(CCC)(H)3	C(COsH)(CCC)(H)	119.3460	0.000	1	119.3460	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CHO)	C(CCC)(H)3	C(CCC)(CCH)(H)	C(CH3)(CCH)(CHO)	C(CCC)(H)3	C(CCC)(CCH)(H)	124.7570	0.000	1	124.7570	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CHS)	C(CCC)(H)3	C(CCC)(CHH)(H)	C(CH3)(CCH)(CHS)	C(CCC)(H)3	C(CCC)(CHH)(H)	117.6620	0.000	1	117.6620	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CHS)	C(CCC)(H)3	C(CC[6a]C)(CCC)(H)	C(CH3)(CCH)(CHS)	C(CCC)(H)3	C(CC[6a]C)(CCC)(H)	116.3950	0.000	1	116.3950	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(CCC)(CCH)(H)	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(CCC)(CCH)(H)	124.0814	1.256	14	124.0814	1.577	14	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)(CCH)(H)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)(CCH)(H)	121.7527	1.135	3	121.7527	1.288	3	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)(COO)(H)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)(COO)(H)	125.2013	1.894	10	125.2013	3.588	10	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)2(H)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCC)2(H)	128.8600	0.000	1	128.8600	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)(CCH)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)(CCH)(H)	119.8153	2.930	39	119.8153	8.587	39	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)(CHH)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)(CHH)(H)	117.9875	0.438	2	117.9875	0.192	2	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)(CHN)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)(CHN)(H)	119.5630	0.000	1	119.5630	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)(COO)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)(COO)(H)	123.0147	2.856	4	123.0147	8.155	4	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)2(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CCC)2(H)	120.5183	4.259	12	120.5183	18.141	12	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[5]C)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[5]C)(CCC)(H)	117.1252	1.953	5	117.1252	3.816	5	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[5a]C)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[5a]C)(CCC)(H)	114.9540	0.000	1	114.9540	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[5x3,5x5,20x6]H)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[5x3,5x5,20x6]H)(CCC)(H)	114.7230	0.000	1	114.7230	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[6]H)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[6]H)(CCC)(H)	119.0421	1.676	7	119.0421	2.808	7	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[6a]C)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[6a]C)(CCC)(H)	122.2210	0.000	1	122.2210	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(COsC)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(COsC)(CCC)(H)	118.5165	1.538	4	118.5165	2.365	4	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CP[5]C)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CP[5]C)(CCC)(H)	114.5890	0.000	1	114.5890	0.000	1	120.5537	12.337	123	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-1:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CCC)(CCH)(O)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CCC)(CCH)(O)	117.0790	0.540	2	117.0790	0.292	2	115.9093	4.250	3	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-1:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CCC)(CCO)(O)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CCC)(CCO)(O)	113.5700	0.000	1	113.5700	0.000	1	115.9093	4.250	3	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:H-1:	C(CH3)(CHN)(CNO)	C(CCC)(H)3	C(CCC)(NCH)(H)	C(CH3)(CHN)(CNO)	C(CCC)(H)3	C(CCC)(NCH)(H)	119.1675	0.514	4	119.1675	0.264	4	119.1675	0.264	4	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:O-1:	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(CCC)(NCC)(O)	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(CCC)(NCC)(O)	115.7730	2.349	3	115.7730	5.516	3	118.7402	5.002	13	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(CCC)(NCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(CCC)(NCC)(O)	116.3910	0.000	1	116.3910	0.000	1	118.7402	5.002	13	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(CCC)(NCH)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(CCC)(NCH)(O)	119.7910	0.784	5	119.7910	0.615	5	118.7402	5.002	13	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:O-1:	C(CH3)(CHN)(CNO)	C(CCC)(H)3	C(CCC)(NCH)(O)	C(CH3)(CHN)(CNO)	C(CCC)(H)3	C(CCC)(NCH)(O)	120.2395	0.174	4	120.2395	0.030	4	118.7402	5.002	13	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(NC[5]H)(CCC)(O)	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(NC[5]H)(CCC)(O)	114.9960	0.000	1	114.9960	0.000	1	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(NC[6]H)(CCC)(O)	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(NC[6]H)(CCC)(O)	114.6269	1.364	8	114.6269	1.860	8	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(NC[6a]C)(CCC)(O)	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(NC[6a]C)(CCC)(O)	113.8317	0.371	4	113.8317	0.137	4	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(NC[6a]H)(CCC)(O)	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(NC[6a]H)(CCC)(O)	114.9352	2.602	5	114.9352	6.772	5	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6]H)(CCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6]H)(CCC)(O)	116.0630	0.921	2	116.0630	0.848	2	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]C)(CCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]C)(CCC)(O)	114.8332	1.199	6	114.8332	1.438	6	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]C[5])(CCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]C[5])(CCC)(O)	115.7830	0.000	1	115.7830	0.000	1	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]C[6])(CCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]C[6])(CCC)(O)	114.1210	0.048	2	114.1210	0.002	2	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]H)(CCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]H)(CCC)(O)	118.6430	0.000	1	118.6430	0.000	1	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]N)(CCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]N)(CCC)(O)	116.7380	0.000	1	116.7380	0.000	1	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]N[5])(CCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]N[5])(CCC)(O)	116.3390	0.040	2	116.3390	0.002	2	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]N[6a])(CCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NC[6a]N[6a])(CCC)(O)	114.6860	0.000	1	114.6860	0.000	1	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NN[5]C)(CCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NN[5]C)(CCC)(O)	114.8520	1.386	8	114.8520	1.921	8	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:O-1:	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NN[5]H)(CCC)(O)	C(CH3)(CHH)(CNO)	C(CCC)(H)3	C(NN[5]H)(CCC)(O)	116.8448	2.659	4	116.8448	7.068	4	115.1327	2.830	46	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:F-1:F-1:F-1:	C-3:C-3:H-1:	C(CF3)(CCH)(NCS)	C(CCN)(F)3	C(CCN)(COO)(H)	C(CF3)(CCH)(NCS)	C(CCN)(F)3	C(CCN)(COO)(H)	123.0030	1.718	3	123.0030	2.951	3	123.0030	2.951	3	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CCN)(CCO)(H)	119.8763	0.986	11	119.8763	0.973	11	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CCN)(COO)(H)	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CCN)(COO)(H)	121.0224	3.384	7	121.0224	11.455	7	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CCN)(COW)(H)	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CCN)(COW)(H)	117.8090	0.000	1	117.8090	0.000	1	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CCN)2(H)	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CCN)2(H)	118.6505	0.895	10	118.6505	0.801	10	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CC[5]O)(CCN)(H)	120.5053	0.412	3	120.5053	0.170	3	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	120.0794	0.516	5	120.0794	0.267	5	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CCrO)(CCN)(H)	C(CH3)(CCH)(NCH)	C(CCN)(H)3	C(CCrO)(CCN)(H)	117.4570	0.000	1	117.4570	0.000	1	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NHH)	C(CCN)(H)3	C(CCN)(COO)(H)	C(CH3)(CCH)(NHH)	C(CCN)(H)3	C(CCN)(COO)(H)	120.5010	0.000	1	120.5010	0.000	1	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NHH)	C(CCN)(H)3	C(CN[5a]O)(CCN)(H)	C(CH3)(CCH)(NHH)	C(CCN)(H)3	C(CN[5a]O)(CCN)(H)	120.3040	0.000	1	120.3040	0.000	1	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NHN)	C(CCN)(H)3	C(CCN)(CCO)(H)	C(CH3)(CCH)(NHN)	C(CCN)(H)3	C(CCN)(CCO)(H)	120.9400	0.373	2	120.9400	0.139	2	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NHN)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	C(CH3)(CCH)(NHN)	C(CCN)(H)3	C(CC[6a]O)(CCN)(H)	121.6003	1.057	3	121.6003	1.117	3	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)(CCH)(NOO)	C(CCN)(H)3	C(CCH)(CCN)(H)	C(CH3)(CCH)(NOO)	C(CCN)(H)3	C(CCH)(CCN)(H)	129.8660	0.371	2	129.8660	0.137	2	120.3553	7.085	47	119.3058	13.082	243	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:2:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	C-3:C-3:O-2:	C(CF3)(CCH)(CCO)	C(CCC)(F)3	C(CCC)(CCH)(OC)	C(CF3)(CCH)(CCO)	C(CCC)(F)3	C(CCC)(CCH)(OC)	118.2240	0.000	1	118.2240	0.000	1	118.2240	0.000	1	119.9180	13.107	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:2:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-2:	C(CH3)(CCC)(CCO)	C(CCC)(H)3	C(CC[6a]2)(CCC)(OB)	C(CH3)(CCC)(CCO)	C(CCC)(H)3	C(CC[6a]2)(CCC)(OB)	114.9645	1.020	2	114.9645	1.041	2	114.9645	1.041	2	119.9180	13.107	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:2:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)(CCC)(NCH)	C(CCN)(H)3	C(CCN)(CSS)(CN)	C(CH3)(CCC)(NCH)	C(CCN)(H)3	C(CCN)(CSS)(CN)	119.9660	0.000	1	119.9660	0.000	1	119.9660	0.000	1	119.9180	13.107	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:2:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(NHH)	C(CCN)(H)3	C(CCN)(CCO)(NN)	C(CH3)(CCN)(NHH)	C(CCN)(H)3	C(CCN)(CCO)(NN)	123.6940	0.000	1	123.6940	0.000	1	123.9520	0.133	2	119.9180	13.107	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:2:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:N-2:	C(CH3)(CCN)(NHH)	C(CCN)(H)3	C(CCN)(COO)(NN)	C(CH3)(CCN)(NHH)	C(CCN)(H)3	C(CCN)(COO)(NN)	124.2100	0.000	1	124.2100	0.000	1	123.9520	0.133	2	119.9180	13.107	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:2:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:S-2:	C(CH3)(CCS)(NCH)	C(CCN)(H)3	C(CCN)2(SS)	C(CH3)(CCS)(NCH)	C(CCN)(H)3	C(CCN)2(SS)	121.6605	0.105	2	121.6605	0.011	2	121.6605	0.011	2	119.9180	13.107	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(CCH)	C(CCC)(H)3	C(CCC)2(COO)	C(CH3)(CCC)(CCH)	C(CCC)(H)3	C(CCC)2(COO)	119.6350	0.000	1	119.6350	0.000	1	116.6960	9.855	3	119.3710	12.807	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CP[6]H)(CCC)2	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CP[6]H)(CCC)2	117.0640	0.000	1	117.0640	0.000	1	116.6960	9.855	3	119.3710	12.807	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)2	C(CCC)(H)3	C(CCC)(CCH)(COO)	C(CH3)(CCC)2	C(CCC)(H)3	C(CCC)(CCH)(COO)	113.3890	0.000	1	113.3890	0.000	1	116.6960	9.855	3	119.3710	12.807	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:3:3:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)(CCC)(NCH)	C(CCN)(H)3	C(CCN)2(CHN)	C(CH3)(CCC)(NCH)	C(CCN)(H)3	C(CCN)2(CHN)	122.0460	0.834	3	122.0460	0.696	3	122.0460	0.696	3	119.3710	12.807	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:4:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	B-3:C-4:C-3:	C(CH3)(CBC)(CCC)	C(CCC)(H)3	C(BC[6a]O)(CH3)(CCC)	C(CH3)(CBC)(CCC)	C(CCC)(H)3	C(BC[6a]O)(CH3)(CCC)	121.2760	0.347	4	121.2760	0.120	4	121.2760	0.120	4	118.0904	1.729	49	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:4:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CIrH)(CH3)(CCC)	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CIrH)(CH3)(CCC)	119.6550	0.000	1	119.6550	0.000	1	119.1100	0.594	2	118.0904	1.729	49	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:4:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CSiH)(CH3)(CCC)	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CSiH)(CH3)(CCC)	118.5650	0.000	1	118.5650	0.000	1	119.1100	0.594	2	118.0904	1.729	49	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:4:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)(CCN)(CCO)	C(CCC)(H)3	C(NC[6a]H)(CH3)(CCC)	C(CH3)(CCN)(CCO)	C(CCC)(H)3	C(NC[6a]H)(CH3)(CCC)	120.3835	0.433	2	120.3835	0.188	2	117.6886	0.782	41	118.0904	1.729	49	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:4:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)(CCN)(CCO)	C(CCC)(H)3	C(NC[6a]Li)(CH3)(CCC)	C(CH3)(CCN)(CCO)	C(CCC)(H)3	C(NC[6a]Li)(CH3)(CCC)	117.2858	0.285	6	117.2858	0.081	6	117.6886	0.782	41	118.0904	1.729	49	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:4:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CH3)(CCN)2	C(CCC)(H)3	C(NC[6a]Fe)(CH3)(CCC)	C(CH3)(CCN)2	C(CCC)(H)3	C(NC[6a]Fe)(CH3)(CCC)	117.5985	0.683	33	117.5985	0.466	33	117.6886	0.782	41	118.0904	1.729	49	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	3:4:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-3:C-4:C-3:	C(CH3)(CCN)(CCO)	C(CCC)(H)3	C(OLi2)(CH3)(CCC)	C(CH3)(CCN)(CCO)	C(CCC)(H)3	C(OLi2)(CH3)(CCC)	118.9370	0.190	2	118.9370	0.036	2	118.9370	0.036	2	118.0904	1.729	49	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	C-4:C-3:O-1:	C(CF3)(CCH)(CCO)	C(CCC)(F)3	C(CC[5]HH)(CCC)(O)	C(CF3)(CCH)(CCO)	C(CCC)(F)3	C(CC[5]HH)(CCC)(O)	114.3000	0.000	1	114.3000	0.000	1	114.3000	0.000	1	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CCHH)(CCC)(H)	125.3648	1.127	4	125.3648	1.271	4	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CC[5]HO)(CCC)(H)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CC[5]HO)(CCC)(H)	125.5630	0.000	1	125.5630	0.000	1	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CHN)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CH3)(CCH)(CHN)	C(CCC)(H)3	C(CCHH)(CCC)(H)	123.2675	0.998	2	123.2675	0.995	2	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CHO)	C(CCC)(H)3	C(CC[5,6,6]HH)(CCC)(H)	C(CH3)(CCH)(CHO)	C(CCC)(H)3	C(CC[5,6,6]HH)(CCC)(H)	125.8335	1.056	2	125.8335	1.115	2	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CHO)	C(CCC)(H)3	C(CC[5]CH)(CCC)(H)	C(CH3)(CCH)(CHO)	C(CCC)(H)3	C(CC[5]CH)(CCC)(H)	126.0780	0.000	1	126.0780	0.000	1	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(CCHH)(CCC)(H)	127.3820	0.000	1	127.3820	0.000	1	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(CH3)(CCC)(H)	C(CH3)(CCH)(CNO)	C(CCC)(H)3	C(CH3)(CCC)(H)	125.2152	1.412	5	125.2152	1.994	5	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCHH)(CCC)(H)	122.6700	1.548	5	122.6700	2.396	5	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCHO)(CCC)(H)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CCHO)(CCC)(H)	125.5270	0.558	5	125.5270	0.311	5	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CC[5]CH)(CCC)(H)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CC[5]CH)(CCC)(H)	125.7000	0.000	1	125.7000	0.000	1	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CC[5]HO)(CCC)(H)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CC[5]HO)(CCC)(H)	126.2070	0.000	1	126.2070	0.000	1	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CC[6a]HH)(CCC)(H)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CC[6a]HH)(CCC)(H)	125.1490	0.000	1	125.1490	0.000	1	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CH3)(CCC)(H)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CH3)(CCC)(H)	123.4193	1.934	36	123.4193	3.739	36	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CHHO)(CCC)(H)	C(CH3)(CCH)(COO)	C(CCC)(H)3	C(CHHO)(CCC)(H)	125.7875	1.076	4	125.7875	1.158	4	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CCCH)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CCCH)(CCC)(H)	124.4457	1.904	3	124.4457	3.625	3	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CCHH)(CCC)(H)	123.8002	0.418	5	123.8002	0.175	5	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CCHN)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CCHN)(CCC)(H)	122.9485	0.940	2	122.9485	0.883	2	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[6]HH)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[6]HH)(CCC)(H)	119.8680	3.827	3	119.8680	14.646	3	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[6]HN)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CC[6]HN)(CCC)(H)	124.1530	0.424	2	124.1530	0.180	2	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CH3)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CH3)(CCC)(H)	122.4910	0.000	1	122.4910	0.000	1	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)2	C(CCC)(H)3	C(CHHS)(CCC)(H)	C(CH3)(CCH)2	C(CCC)(H)3	C(CHHS)(CCC)(H)	125.1215	0.335	4	125.1215	0.113	4	124.0244	4.029	89	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CCCH)(CCC)(O)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CCCH)(CCC)(O)	114.1620	0.249	2	114.1620	0.062	2	115.9186	7.561	8	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CC[5]HH)(CCC)(O)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CC[5]HH)(CCC)(O)	113.3370	0.051	2	113.3370	0.003	2	115.9186	7.561	8	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CC[6]HH)(CCC)(O)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CC[6]HH)(CCC)(O)	119.0970	0.000	1	119.0970	0.000	1	115.9186	7.561	8	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)(CCN)(CCO)	C(CCC)(H)3	C(CH3)(CCC)(O)	C(CH3)(CCN)(CCO)	C(CCC)(H)3	C(CH3)(CCC)(O)	119.2325	0.134	2	119.2325	0.018	2	115.9186	7.561	8	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)(CCO)(CHO)	C(CCC)(H)3	C(CC[6a]CO)(CCC)(O)	C(CH3)(CCO)(CHO)	C(CCC)(H)3	C(CC[6a]CO)(CCC)(O)	114.7890	0.000	1	114.7890	0.000	1	115.9186	7.561	8	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	S-4:C-3:H-1:	C(CH3)(CCH)(CHS)	C(CCC)(H)3	C(SC[6a]OO)(CCC)(H)	C(CH3)(CCH)(CHS)	C(CCC)(H)3	C(SC[6a]OO)(CCC)(H)	118.3715	0.916	2	118.3715	0.839	2	118.3715	0.839	2	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:1:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	P-4:C-3:H-1:	C(CH3)(CHP)(NCH)	C(CCN)(H)3	C(PC[6a]3)(CCN)(H)	C(CH3)(CHP)(NCH)	C(CCN)(H)3	C(PC[6a]3)(CCN)(H)	122.3420	0.665	2	122.3420	0.442	2	122.3420	0.442	2	123.1495	10.103	102	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:2:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:N-2:	C(CH3)(CCN)2	C(CCC)(H)3	C(CH3)(CCC)(NC)	C(CH3)(CCN)2	C(CCC)(H)3	C(CH3)(CCC)(NC)	118.0710	0.574	6	118.0710	0.329	6	118.0710	0.329	6	120.1576	9.713	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:2:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CH3)(CCC)(OAl)	C(CH3)(CCH)(CCO)	C(CCC)(H)3	C(CH3)(CCC)(OAl)	118.7260	0.000	1	118.7260	0.000	1	118.9850	0.862	7	120.1576	9.713	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:2:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)(CCO)2	C(CCC)(H)3	C(CH3)(CCC)(OIr)	C(CH3)(CCO)2	C(CCC)(H)3	C(CH3)(CCC)(OIr)	118.3165	1.289	2	118.3165	1.662	2	118.9850	0.862	7	120.1576	9.713	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:2:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(CH3)(CCO)2	C(CCC)(H)3	C(CH3)(CCC)(ONi)	C(CH3)(CCO)2	C(CCC)(H)3	C(CH3)(CCC)(ONi)	119.3840	0.799	4	119.3840	0.638	4	118.9850	0.862	7	120.1576	9.713	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:2:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(CH3)(CCS)(NCC)	C(CCN)(H)3	C(CH3)(CCN)(SS)	C(CH3)(CCS)(NCC)	C(CCN)(H)3	C(CH3)(CCN)(SS)	124.2010	0.478	2	124.2010	0.228	2	124.2010	0.228	2	120.1576	9.713	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:2:	C-4:C-3:S-3:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(CH3)(CCS)(SWW)	C(CCS)(H)3	C(CH3)(CCS)(SW)	C(CH3)(CCS)(SWW)	C(CCS)(H)3	C(CH3)(CCS)(SW)	126.4780	0.133	2	126.4780	0.018	2	126.4780	0.018	2	120.1576	9.713	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:F-1:F-1:F-1:	C-4:C-3:C-3:	C(CF3)(CCC)(CHN)	C(CCC)(F)3	C(CF3)(CCC)(CHN)	C(CF3)(CCC)(CHN)	C(CCC)(F)3	C(CF3)(CCC)(CHN)	120.0475	0.835	2	120.0475	0.697	2	120.0475	0.697	2	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CBC)(CCC)	C(CCC)(H)3	C(CH3)(CCC)2	C(CH3)(CBC)(CCC)	C(CCC)(H)3	C(CH3)(CCC)2	115.1865	0.784	4	115.1865	0.615	4	118.3446	14.827	16	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(CCO)	C(CCC)(H)3	C(CH3)(CCC)2	C(CH3)(CCC)(CCO)	C(CCC)(H)3	C(CH3)(CCC)2	124.0035	1.320	2	124.0035	1.743	2	118.3446	14.827	16	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CC[5]HH)(CCC)(CCH)	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CC[5]HH)(CCC)(CCH)	118.5870	0.000	1	118.5870	0.000	1	118.3446	14.827	16	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CH3)(CCC)(CHS)	C(CH3)(CCC)(CHH)	C(CCC)(H)3	C(CH3)(CCC)(CHS)	118.8270	0.000	1	118.8270	0.000	1	118.3446	14.827	16	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(CHS)	C(CCC)(H)3	C(CH3)(CCC)(CHH)	C(CH3)(CCC)(CHS)	C(CCC)(H)3	C(CH3)(CCC)(CHH)	117.9360	0.000	1	117.9360	0.000	1	118.3446	14.827	16	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)2	C(CCC)(H)3	C(CC[6a]N[5]H)(CCC)(COO)	C(CH3)(CCC)2	C(CCC)(H)3	C(CC[6a]N[5]H)(CCC)(COO)	125.6650	0.000	1	125.6650	0.000	1	118.3446	14.827	16	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)2	C(CCC)(H)3	C(CH3)(CBC)(CCC)	C(CH3)(CCC)2	C(CCC)(H)3	C(CH3)(CBC)(CCC)	115.2050	0.763	4	115.2050	0.582	4	118.3446	14.827	16	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)2	C(CCC)(H)3	C(CH3)(CCC)(CCO)	C(CH3)(CCC)2	C(CCC)(H)3	C(CH3)(CCC)(CCO)	121.4625	0.462	2	121.4625	0.213	2	118.3446	14.827	16	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:N-3:	C(CH3)(CCN)2	C(CCC)(H)3	C(CH3)(CCC)(NCH)	C(CH3)(CCN)2	C(CCC)(H)3	C(CH3)(CCC)(NCH)	119.6753	0.716	6	119.6753	0.513	6	119.6753	0.513	6	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)(CCC)(NCH)	C(CCN)(H)3	C(CH3)(CCN)2	C(CH3)(CCC)(NCH)	C(CCN)(H)3	C(CH3)(CCN)2	121.1337	0.671	6	121.1337	0.450	6	121.1337	0.450	6	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:S-3:	C-3:H-1:H-1:H-1:	C-4:C-3:S-3:	C(CH3)(CCS)(SWW)	C(CCS)(H)3	C(CH3)(CCS)(SWW)	C(CH3)(CCS)(SWW)	C(CCS)(H)3	C(CH3)(CCS)(SWW)	126.6540	2.121	2	126.6540	4.500	2	126.6540	4.500	2	119.7428	11.969	32	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:4:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)2	C(CCC)(H)3	C(CC[6a]2O)(CH3)(CCC)	C(CH3)(CCC)2	C(CCC)(H)3	C(CC[6a]2O)(CH3)(CCC)	120.8110	0.438	2	120.8110	0.192	2	120.8110	0.192	2	119.4372	1.431	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:1:1:1:	4:4:3:	C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	O-4:C-4:C-3:	C(CH3)(CCN)(CCO)	C(CCC)(H)3	C(OLi3)(CH3)(CCC)	C(CH3)(CCN)(CCO)	C(CCC)(H)3	C(OLi3)(CH3)(CCC)	118.7502	0.658	4	118.7502	0.433	4	118.7502	0.433	4	119.4372	1.431	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	O-2:C-3:O-1:	C(CHHO)(CCH)(COO)	C(CCC)(OH)(H)2	C(OC[6])(CCC)(O)	C(CHHO)(CCH)(COO)	C(CCC)(OH)(H)2	C(OC[6])(CCC)(O)	111.8760	0.000	1	111.8760	0.000	1	113.0555	2.782	2	113.0555	2.782	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	2:3:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	O-2:C-3:O-1:	C(CHHO)(CHH)(COO)	C(CCC)(OC)(H)2	C(OC[6])(CCC)(O)	C(CHHO)(CHH)(COO)	C(CCC)(OC)(H)2	C(OC[6])(CCC)(O)	114.2350	0.000	1	114.2350	0.000	1	113.0555	2.782	2	113.0555	2.782	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CHH)(COO)	C(CCC)(OC)(H)2	C(CCC)(H)2	C(CHHO)(CHH)(COO)	C(CCC)(OC)(H)2	C(CCC)(H)2	124.1770	0.336	3	124.1770	0.113	3	124.0083	0.189	4	124.0083	0.189	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CHH)(COO)	C(CCC)(OH)(H)2	C(CCC)(H)2	C(CHHO)(CHH)(COO)	C(CCC)(OH)(H)2	C(CCC)(H)2	123.5020	0.000	1	123.5020	0.000	1	124.0083	0.189	4	124.0083	0.189	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	C(CHHO)(CCH)(COO)	C(CCC)(OH)(H)2	C(CCC)(OC)(O)	C(CHHO)(CCH)(COO)	C(CCC)(OH)(H)2	C(CCC)(OC)(O)	112.2000	0.000	1	112.2000	0.000	1	114.2585	9.349	4	114.2585	9.349	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	C(CHHO)(CHH)(COO)	C(CCC)(OC)(H)2	C(CCC)(OC)(O)	C(CHHO)(CHH)(COO)	C(CCC)(OC)(H)2	C(CCC)(OC)(O)	113.0160	0.279	2	113.0160	0.078	2	114.2585	9.349	4	114.2585	9.349	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	C(CHHO)(CHH)(COO)	C(CCC)(OH)(H)2	C(CCC)(OC)(O)	C(CHHO)(CHH)(COO)	C(CCC)(OH)(H)2	C(CCC)(OC)(O)	118.8020	0.000	1	118.8020	0.000	1	114.2585	9.349	4	114.2585	9.349	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	3:2:2:	C-4:N-3:C-3:	C-3:C-2:H-1:H-1:	C-3:C-2:C-2:	C(CCHH)(NPdH)(CCC)	C(CCN)(CN)(H)2	C(CCN)(CN)2	C(CCHH)(NPdH)(CCC)	C(CCN)(CN)(H)2	C(CCN)(CN)2	116.6970	0.000	1	116.6970	0.000	1	116.6970	0.000	1	116.6970	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCC)(CCH)	C(CCC)(OC)(H)2	C(CCC)(CCH)(H)	C(CHHO)(CCC)(CCH)	C(CCC)(OC)(H)2	C(CCC)(CCH)(H)	119.9248	0.304	4	119.9248	0.093	4	118.9931	1.827	7	118.7661	1.978	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCC)(CCH)	C(CCC)(OH)(H)2	C(CCC)(CCH)(H)	C(CHHO)(CCC)(CCH)	C(CCC)(OH)(H)2	C(CCC)(CCH)(H)	118.3550	0.628	2	118.3550	0.394	2	118.9931	1.827	7	118.7661	1.978	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-3:C-3:H-1:	C(CHHO)(CCH)(CCO)	C(CCC)(OC)(H)2	C(CC[6a]C)(CCC)(H)	C(CHHO)(CCH)(CCO)	C(CCC)(OC)(H)2	C(CC[6a]C)(CCC)(H)	116.5430	0.000	1	116.5430	0.000	1	118.9931	1.827	7	118.7661	1.978	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-3:C-3:O-1:	C(CHHO)(CCH)(CCO)	C(CCC)(OH)(H)2	C(CCC)(CCH)(O)	C(CHHO)(CCH)(CCO)	C(CCC)(OH)(H)2	C(CCC)(CCH)(O)	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	118.7661	1.978	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(CCO)	C(CCC)(OH)(H)2	C(CCHH)(CCC)(H)	C(CHHO)(CCH)(CCO)	C(CCC)(OH)(H)2	C(CCHH)(CCC)(H)	121.2280	0.000	1	121.2280	0.000	1	121.6413	0.920	3	121.6413	0.920	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(COO)	C(CCC)(OH)(H)2	C(CH3)(CCC)(H)	C(CHHO)(CCH)(COO)	C(CCC)(OH)(H)2	C(CH3)(CCC)(H)	121.8480	1.259	2	121.8480	1.584	2	121.6413	0.920	3	121.6413	0.920	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	4:3:2:	C-4:C-3:C-3:	C-3:C-2:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)2	C(CCC)(CN)(H)2	C(CH3)(CCC)(OCr)	C(CCHH)(CCO)2	C(CCC)(CN)(H)2	C(CH3)(CCC)(OCr)	118.8515	0.891	6	118.8515	0.793	6	118.8515	0.793	6	119.3296	2.261	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	4:3:2:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:O-2:	C(CHHO)(CCH)(CCO)	C(CCC)(OC)(H)2	C(CCHH)(CCC)(OSi)	C(CHHO)(CCH)(CCO)	C(CCC)(OC)(H)2	C(CCHH)(CCC)(OSi)	122.1980	0.000	1	122.1980	0.000	1	122.1980	0.000	1	119.3296	2.261	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CCC)(CCH)	C(CCC)(OC)(H)2	C(CHHO)(CCC)(CCH)	C(CHHO)(CCC)(CCH)	C(CCC)(OC)(H)2	C(CHHO)(CCC)(CCH)	115.5833	0.139	3	115.5833	0.019	3	116.2240	0.787	5	116.2240	0.787	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:2:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:C-3:	C(CHHO)(CCC)(CCH)	C(CCC)(OH)(H)2	C(CHHO)(CCC)(CCH)	C(CHHO)(CCC)(CCH)	C(CCC)(OH)(H)2	C(CHHO)(CCC)(CCH)	117.1850	0.180	2	117.1850	0.032	2	116.2240	0.787	5	116.2240	0.787	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	2:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	S-2:C-3:H-1:	C(CC[6a]HH)(CHS)(CNO)	C(C[6a]C[6a]2)(CCC)(H)2	C(SC[6a])(CCC)(H)	C(CC[6a]HH)(CHS)(CNO)	C(C[6a]C[6a]2)(CCC)(H)2	C(SC[6a])(CCC)(H)	122.2529	1.420	7	122.2529	2.017	7	122.2529	2.017	7	122.2529	2.017	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	B[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CB[6]HH)(CHH)(CNO)	C(B[6]O[6]2)(CCC)(H)2	C(CCC)(H)2	C(CB[6]HH)(CHH)(CNO)	C(B[6]O[6]2)(CCC)(H)2	C(CCC)(H)2	124.2210	0.068	2	124.2210	0.005	2	124.2210	0.005	2	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:C-3:F-1:F-1:	C-3:Cl-1:H-1:	C(CCFF)(CClH)(CCC)	C(CCC)(CNO)(F)2	C(CCC)(Cl)(H)	C(CCFF)(CClH)(CCC)	C(CCC)(CNO)(F)2	C(CCC)(Cl)(H)	121.2880	0.000	1	121.2880	0.000	1	121.2880	0.000	1	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(COO)	C(CCC)(CNO)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(COO)	C(CCC)(CNO)(H)2	C(CCC)(H)2	123.5983	0.246	6	123.5983	0.061	6	123.4703	0.165	7	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(H)2	122.7020	0.000	1	122.7020	0.000	1	123.4703	0.165	7	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:O-1:	C(CCHH)(CCH)(CHO)	C(CC[6a]O)(CCC)(H)2	C(CCC)(H)(O)	C(CCHH)(CCH)(CHO)	C(CC[6a]O)(CCC)(H)2	C(CCC)(H)(O)	116.3850	0.000	1	116.3850	0.000	1	118.6250	10.035	2	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:O-1:	C(CCHH)(CHN)(CHO)	C(CCC)2(H)2	C(CCC)(H)(O)	C(CCHH)(CHN)(CHO)	C(CCC)2(H)2	C(CCC)(H)(O)	120.8650	0.000	1	120.8650	0.000	1	118.6250	10.035	2	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(COO)	C(CCC)(NCS)(H)2	C(CCC)(H)2	C(CHHN)(CHH)(COO)	C(CCC)(NCS)(H)2	C(CCC)(H)2	122.6620	0.000	1	122.6620	0.000	1	122.6620	0.000	1	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5a]HH)(CHH)(COO)	C(C[5a]N[5a]2)(CCC)(H)2	C(CCC)(H)2	C(CC[5a]HH)(CHH)(COO)	C(C[5a]N[5a]2)(CCC)(H)2	C(CCC)(H)2	123.3635	1.100	2	123.3635	1.209	2	123.3635	1.209	2	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]HH)(CHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCC)(H)2	C(CCC)(H)2	C(CC[6a]HH)(CHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCC)(H)2	C(CCC)(H)2	124.2080	0.000	1	124.2080	0.000	1	123.8045	0.326	2	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]HH)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)2	C(CC[6a]HH)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)2	123.4010	0.000	1	123.4010	0.000	1	123.8045	0.326	2	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(COO)	C(NC[6a]C)(CCC)(H)2	C(CCC)(H)2	C(CHHN)(CHH)(COO)	C(NC[6a]C)(CCC)(H)2	C(CCC)(H)2	125.4710	0.573	2	125.4710	0.328	2	123.7572	4.029	4	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(COO)	C(NC[6a]P)(CCC)(H)2	C(CCC)(H)2	C(CHHN)(CHH)(COO)	C(NC[6a]P)(CCC)(H)2	C(CCC)(H)2	121.9730	0.000	1	121.9730	0.000	1	123.7572	4.029	4	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(COO)	C(NC[6a]S)(CCC)(H)2	C(CCC)(H)2	C(CHHN)(CHH)(COO)	C(NC[6a]S)(CCC)(H)2	C(CCC)(H)2	122.1140	0.000	1	122.1140	0.000	1	123.7572	4.029	4	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:1:1:	C-4:C-3:N-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHH)(NCC)	C(NC[6a]S)(CCN)(H)2	C(CCN)(H)2	C(CHHN)(CHH)(NCC)	C(NC[6a]S)(CCN)(H)2	C(CCN)(H)2	123.5840	0.000	1	123.5840	0.000	1	123.5840	0.000	1	123.0401	3.556	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:N-2:H-1:	C(CCHH)(CHN)(CHO)	C(CCC)2(H)2	C(CCC)(NC)(H)	C(CCHH)(CHN)(CHO)	C(CCC)2(H)2	C(CCC)(NC)(H)	120.6780	0.000	1	120.6780	0.000	1	120.6780	0.000	1	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCC)(COO)	C(CIrO)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CCC)(COO)	C(CIrO)(CCC)(H)2	C(CCC)(OC)(O)	114.1280	0.000	1	114.1280	0.000	1	115.1167	1.563	12	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OH)(O)	C(CCHH)(CCH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OH)(O)	113.5725	1.623	2	113.5725	2.634	2	115.1167	1.563	12	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCH)(COO)	C(CC[5]C)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CCH)(COO)	C(CC[5]C)(CCC)(H)2	C(CCC)(OC)(O)	113.3930	0.000	1	113.3930	0.000	1	115.1167	1.563	12	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCH)(COO)	C(CC[6]O)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CCH)(COO)	C(CC[6]O)(CCC)(H)2	C(CCC)(OC)(O)	116.0620	0.000	1	116.0620	0.000	1	115.1167	1.563	12	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CHH)(COO)	C(CCC)(CNO)(H)2	C(CCC)(OH)(O)	C(CCHH)(CHH)(COO)	C(CCC)(CNO)(H)2	C(CCC)(OH)(O)	115.8498	0.550	6	115.8498	0.302	6	115.1167	1.563	12	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OH)(O)	C(CCHH)(CHH)(COO)	C(CCC)(COO)(H)2	C(CCC)(OH)(O)	115.5730	0.000	1	115.5730	0.000	1	115.1167	1.563	12	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-3:N-3:H-1:H-1:	C-3:O-2:O-1:	C(CHHN)(CHH)(COO)	C(CCC)(NCS)(H)2	C(CCC)(OC)(O)	C(CHHN)(CHH)(COO)	C(CCC)(NCS)(H)2	C(CCC)(OC)(O)	118.8510	0.000	1	118.8510	0.000	1	118.8510	0.000	1	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]2)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]2)(CCC)(H)2	C(CCC)(OC)(O)	115.9060	3.412	4	115.9060	11.640	4	115.9060	11.640	4	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5a]HH)(CCN)(COO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5a]HH)(CCN)(COO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CCC)(OC)(O)	120.4860	0.180	2	120.4860	0.032	2	117.1623	7.265	6	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5a]HH)(CC[5]H)(COO)	C(C[5a]C[5a]S[5a])(CCC)(H)2	C(CCC)(OH)(O)	C(CC[5a]HH)(CC[5]H)(COO)	C(C[5a]C[5a]S[5a])(CCC)(H)2	C(CCC)(OH)(O)	116.3780	0.000	1	116.3780	0.000	1	117.1623	7.265	6	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5a]HH)(CC[6a]H)(COO)	C(C[5a]C[5a]N[5a])(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5a]HH)(CC[6a]H)(COO)	C(C[5a]C[5a]N[5a])(CCC)(H)2	C(CCC)(OC)(O)	114.6560	0.000	1	114.6560	0.000	1	117.1623	7.265	6	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5a]HH)(CHH)(COO)	C(C[5a]N[5a]2)(CCC)(H)2	C(CCC)(OH)(O)	C(CC[5a]HH)(CHH)(COO)	C(C[5a]N[5a]2)(CCC)(H)2	C(CCC)(OH)(O)	115.4840	1.293	2	115.4840	1.671	2	117.1623	7.265	6	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[6]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6]HH)(CC[6a]H)(COO)	C(C[6]C[6]2)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6]HH)(CC[6a]H)(COO)	C(C[6]C[6]2)(CCC)(H)2	C(CCC)(OC)(O)	116.0464	2.000	9	116.0464	4.000	9	116.0464	4.000	9	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]HH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]HH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(OC)(O)	115.6100	0.718	2	115.6100	0.516	2	115.2335	1.854	6	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]HH)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]HH)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(OC)(O)	113.1470	0.000	1	113.1470	0.000	1	115.2335	1.854	6	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]HH)(CHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6a]HH)(CHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCC)(H)2	C(CCC)(OC)(O)	114.1750	0.000	1	114.1750	0.000	1	115.2335	1.854	6	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]HH)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(OH)(O)	C(CC[6a]HH)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(OH)(O)	116.1700	0.000	1	116.1700	0.000	1	115.2335	1.854	6	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]HH)(CHN)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(ONi)(O)	C(CC[6a]HH)(CHN)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(ONi)(O)	116.6890	0.000	1	116.6890	0.000	1	115.2335	1.854	6	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	N-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CHHN)(CHH)(COO)	C(NC[6a]C)(CCC)(H)2	C(CCC)(OC)(O)	C(CHHN)(CHH)(COO)	C(NC[6a]C)(CCC)(H)2	C(CCC)(OC)(O)	117.3890	0.055	2	117.3890	0.003	2	118.5757	2.616	4	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	N-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CHHN)(CHH)(COO)	C(NC[6a]P)(CCC)(H)2	C(CCC)(OC)(O)	C(CHHN)(CHH)(COO)	C(NC[6a]P)(CCC)(H)2	C(CCC)(OC)(O)	120.8140	0.000	1	120.8140	0.000	1	118.5757	2.616	4	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	N-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CHHN)(CHH)(COO)	C(NC[6a]S)(CCC)(H)2	C(CCC)(OC)(O)	C(CHHN)(CHH)(COO)	C(NC[6a]S)(CCC)(H)2	C(CCC)(OC)(O)	118.7110	0.000	1	118.7110	0.000	1	118.5757	2.616	4	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	N[5]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CN[5]HH)(CC[6a]H)(COO)	C(N[5]C[5]2)(CCC)(H)2	C(CCC)(OC)(O)	C(CN[5]HH)(CC[6a]H)(COO)	C(N[5]C[5]2)(CCC)(H)2	C(CCC)(OC)(O)	116.1022	1.764	5	116.1022	3.112	5	116.1022	3.112	5	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:C-3:	N[5a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CN[5a]HH)(CC[6a]H)(COO)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CCC)(OC)(O)	C(CN[5a]HH)(CC[6a]H)(COO)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CCC)(OC)(O)	118.6280	0.066	2	118.6280	0.004	2	118.6280	0.004	2	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:C-3:N-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(COO)(NCO)	C(CCN)(COO)(H)2	C(CCN)(OC)(O)	C(CCHH)(COO)(NCO)	C(CCN)(COO)(H)2	C(CCN)(OC)(O)	121.3564	0.367	5	121.3564	0.135	5	121.3564	0.135	5	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:2:1:	C-4:N-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]HH)(NSnO)(COO)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(OSn)(O)	C(CC[6a]HH)(NSnO)(COO)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(OSn)(O)	122.7845	2.002	2	122.7845	4.007	2	122.7845	4.007	2	116.9784	7.624	57	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	B[6]-3:C-3:H-1:H-1:	N-3:C-3:O-1:	C(CB[6]HH)(CHH)(CNO)	C(B[6]O[6]2)(CCC)(H)2	C(NC[6a]H)(CCC)(O)	C(CB[6]HH)(CHH)(CNO)	C(B[6]O[6]2)(CCC)(H)2	C(NC[6a]H)(CCC)(O)	112.5695	0.134	2	112.5695	0.018	2	112.5695	0.018	2	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(CHO)	C(CC[6a]O)(CCC)(H)2	C(CC[6a]C)(CCC)(H)	C(CCHH)(CCH)(CHO)	C(CC[6a]O)(CCC)(H)2	C(CC[6a]C)(CCC)(H)	126.9390	0.000	1	126.9390	0.000	1	120.7188	13.328	9	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CCC)(COO)(H)2	C(CCC)(COO)(H)	C(CCHH)(CCH)(COO)	C(CCC)(COO)(H)2	C(CCC)(COO)(H)	123.0985	5.150	2	123.0985	26.521	2	120.7188	13.328	9	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)2	C(CCC)2(H)2	C(CCC)(CCH)(H)	C(CCHH)(CCH)2	C(CCC)2(H)2	C(CCC)(CCH)(H)	118.1010	0.000	1	118.1010	0.000	1	120.7188	13.328	9	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)2	C(CCC)2(H)2	C(CC[5a]H)(CCC)(H)	C(CCHH)(CCH)2	C(CCC)2(H)2	C(CC[5a]H)(CCC)(H)	119.5450	0.000	1	119.5450	0.000	1	120.7188	13.328	9	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)2	C(CC[5]C)(CCC)(H)2	C(CCC)(CCH)(H)	C(CCHH)(CCH)2	C(CC[5]C)(CCC)(H)2	C(CCC)(CCH)(H)	118.4470	1.155	2	118.4470	1.335	2	120.7188	13.328	9	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)2	C(CC[5a]C)(CCC)(H)2	C(CCC)(CCH)(H)	C(CCHH)(CCH)2	C(CC[5a]C)(CCC)(H)2	C(CCC)(CCH)(H)	119.3965	2.589	2	119.3965	6.701	2	120.7188	13.328	9	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.0575	2.793	4	126.0575	7.803	4	126.0575	7.803	4	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[5a]-3:C-3:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5a]HH)(CC[5]H)(COO)	C(C[5a]C[5a]S[5a])(CCC)(H)2	C(C[5]C[5]N[5])(CCC)(H)	C(CC[5a]HH)(CC[5]H)(COO)	C(C[5a]C[5a]S[5a])(CCC)(H)2	C(C[5]C[5]N[5])(CCC)(H)	126.7740	0.000	1	126.7740	0.000	1	126.7740	0.000	1	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5a]HH)(CC[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5a]HH)(CC[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	123.1055	2.088	4	123.1055	4.359	4	123.7270	5.201	5	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5a]HH)(CC[6a]H)(COO)	C(C[5a]C[5a]N[5a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5a]HH)(CC[6a]H)(COO)	C(C[5a]C[5a]N[5a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.2130	0.000	1	126.2130	0.000	1	123.7270	5.201	5	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]HH)(CC[6a]H)(COO)	C(C[6]C[6]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6]HH)(CC[6a]H)(COO)	C(C[6]C[6]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.5750	1.905	9	124.5750	3.628	9	124.5750	3.628	9	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	B[5]-3:C-3:H-1:	C(CC[6a]HH)(CB[5]H)(CCC)	C(C[6a]C[6a]2)(CCC)(H)2	C(B[5]O[5]2)(CCC)(H)	C(CC[6a]HH)(CB[5]H)(CCC)	C(C[6a]C[6a]2)(CCC)(H)2	C(B[5]O[5]2)(CCC)(H)	121.5930	0.000	2	121.5930	0.000	2	121.5930	0.000	2	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(CC[6a]C)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]Os)(CCC)(H)	C(CC[6a]HH)(CC[6a]C)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]Os)(CCC)(H)	117.1850	0.000	1	117.1850	0.000	1	117.1850	0.000	1	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HH)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]HH)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	125.2754	0.470	5	125.2754	0.221	5	124.8414	1.793	7	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]HH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	123.7565	2.565	2	123.7565	6.578	2	124.8414	1.793	7	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(O)	115.8110	0.000	1	115.8110	0.000	1	115.8110	0.000	1	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	N-3:C-3:H-1:	C(CC[6a]HH)(CHN)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(NNiC)(CCC)(H)	C(CC[6a]HH)(CHN)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(NNiC)(CCC)(H)	120.5920	0.000	1	120.5920	0.000	1	120.5920	0.000	1	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	N-3:C-3:O-1:	C(CC[6a]HH)(CHS)(CNO)	C(C[6a]C[6a]2)(CCC)(H)2	C(NC[6a]H)(CCC)(O)	C(CC[6a]HH)(CHS)(CNO)	C(C[6a]C[6a]2)(CCC)(H)2	C(NC[6a]H)(CCC)(O)	114.2841	1.469	7	114.2841	2.158	7	114.2841	2.158	7	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHN)(CCC)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]2)(CCC)(H)	C(CHHN)(CCC)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]2)(CCC)(H)	115.8710	0.000	1	115.8710	0.000	1	117.8880	14.274	5	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	N-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHN)(CCH)2	C(NC[6a]C)(CCC)(H)2	C(CCC)(CCH)(H)	C(CHHN)(CCH)2	C(NC[6a]C)(CCC)(H)2	C(CCC)(CCH)(H)	118.3923	4.164	4	118.3923	17.336	4	117.8880	14.274	5	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[5]HH)(CC[6a]H)(CCO)	C(N[5]C[5]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CN[5]HH)(CC[6a]H)(CCO)	C(N[5]C[5]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	127.3840	0.552	2	127.3840	0.304	2	125.1309	2.706	7	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[5]HH)(CC[6a]H)(COO)	C(N[5]C[5]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CN[5]HH)(CC[6a]H)(COO)	C(N[5]C[5]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.2296	0.655	5	124.2296	0.429	5	125.1309	2.706	7	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	N[5a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CN[5a]HH)(CCC)(CCH)	C(N[5a]C[5a]N[5a])(CCC)(H)2	C(CCC)(CCH)(H)	C(CN[5a]HH)(CCC)(CCH)	C(N[5a]C[5a]N[5a])(CCC)(H)2	C(CCC)(CCH)(H)	118.7300	0.000	1	118.7300	0.000	1	118.7300	0.000	1	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:C-3:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CN[5a]HH)(CC[6a]H)(COO)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CN[5a]HH)(CC[6a]H)(COO)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.9265	0.425	2	124.9265	0.181	2	124.9265	0.181	2	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(NOO)	C(CCN)(CNN)(H)2	C(CCH)(CCN)(H)	C(CCHH)(CCH)(NOO)	C(CCN)(CNN)(H)2	C(CCH)(CCN)(H)	124.4510	0.000	1	124.4510	0.000	1	124.4510	0.000	1	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:N-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(NHH)	C(C[6a]C[6a]N[6a])(CCN)(H)2	C(CCN)(CCO)(H)	C(CC[6a]HH)(CCH)(NHH)	C(C[6a]C[6a]N[6a])(CCN)(H)2	C(CCN)(CCO)(H)	121.1050	0.000	1	121.1050	0.000	1	121.1050	0.000	1	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:N-3:	N[5a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CN[5a]HH)(CCH)(NCC)	C(N[5a]C[5a]N[5a])(CCN)(H)2	C(CCN)(CCO)(H)	C(CN[5a]HH)(CCH)(NCC)	C(N[5a]C[5a]N[5a])(CCN)(H)2	C(CCN)(CCO)(H)	119.3820	0.000	1	119.3820	0.000	1	119.3820	0.000	1	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:N-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(NC[6a]H)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(CCO)(H)	C(CC[6a]HH)(NC[6a]H)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(CCO)(H)	119.1590	0.000	1	119.1590	0.000	1	117.9996	4.233	7	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:N-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(NC[6a]H)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]O)(CCN)(H)	C(CC[6a]HH)(NC[6a]H)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]O)(CCN)(H)	120.5755	0.566	2	120.5755	0.321	2	117.9996	4.233	7	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:N-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(NCoC)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(CCO)(H)	C(CC[6a]HH)(NCoC)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(CCO)(H)	116.7465	0.161	2	116.7465	0.026	2	117.9996	4.233	7	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:1:	C-4:N-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]HH)(NNiC)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(CCO)(H)	C(CC[6a]HH)(NNiC)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(CCO)(H)	116.0970	0.233	2	116.0970	0.054	2	117.9996	4.233	7	121.3236	20.113	74	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:2:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]HH)(CC[6a]C)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(COs)	C(CC[6a]HH)(CC[6a]C)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(COs)	120.7650	0.000	1	120.7650	0.000	1	120.7650	0.000	1	123.2205	10.053	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:2:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:O-2:	C(CC[6a]HH)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(OC)	C(CC[6a]HH)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(OC)	127.8710	0.000	1	127.8710	0.000	1	127.8710	0.000	1	123.2205	10.053	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:2:	C-4:C-3:N-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]HH)(CC[6a]C)(NHH)	C(C[6a]C[6a]2)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(CN)	C(CC[6a]HH)(CC[6a]C)(NHH)	C(C[6a]C[6a]2)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(CN)	122.3380	0.000	1	122.3380	0.000	1	122.1230	0.092	2	123.2205	10.053	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:2:	C-4:C-3:N-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-2:	C(CC[6a]HH)(CC[6a]C)(NHH)	C(C[6a]C[6a]N[6a])(CCN)(H)2	C(C[6a]C[6a]N[6a])(CCN)(CN)	C(CC[6a]HH)(CC[6a]C)(NHH)	C(C[6a]C[6a]N[6a])(CCN)(H)2	C(C[6a]C[6a]N[6a])(CCN)(CN)	121.9080	0.000	1	121.9080	0.000	1	122.1230	0.092	2	123.2205	10.053	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:3:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(COO)	C(CIrO)(CCC)(H)2	C(CCC)2(COO)	C(CCHH)(CCC)(COO)	C(CIrO)(CCC)(H)2	C(CCC)2(COO)	122.2010	0.000	1	122.2010	0.000	1	122.2010	0.000	1	121.7565	1.289	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:3:	C-4:C-3:C-3:	C[5a]-3:C-3:H-1:H-1:	C-3:C-3:N-3:	C(CC[5a]HH)(CCN)(COO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CCC)(COO)(NCC)	C(CC[5a]HH)(CCN)(COO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CCC)(COO)(NCC)	122.3780	0.223	2	122.3780	0.050	2	122.3780	0.050	2	121.7565	1.289	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	3:3:3:	C-4:C-3:N-3:	C-3:N-3:H-1:H-1:	C-3:C-3:C-3:	C(CHHN)(CCC)(NHH)	C(CCN)(NCS)(H)2	C(CCN)(CCS)(COO)	C(CHHN)(CCC)(NHH)	C(CCN)(NCS)(H)2	C(CCN)(CCS)(COO)	120.0690	0.000	1	120.0690	0.000	1	120.0690	0.000	1	121.7565	1.289	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CC[5]C)(CCC)(H)2	C(CC[5]CH)(CCC)(H)	C(CCHH)(CCH)(COO)	C(CC[5]C)(CCC)(H)2	C(CC[5]CH)(CCC)(H)	125.9510	0.000	1	125.9510	0.000	1	123.7010	10.125	2	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CC[6]O)(CCC)(H)2	C(CC[6]HH)(CCC)(H)	C(CCHH)(CCH)(COO)	C(CC[6]O)(CCC)(H)2	C(CC[6]HH)(CCC)(H)	121.4510	0.000	1	121.4510	0.000	1	123.7010	10.125	2	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCC)(CCO)	C(CCC)2(H)2	C(CCHH)(CCC)(O)	C(CCHH)(CCC)(CCO)	C(CCC)2(H)2	C(CCHH)(CCC)(O)	114.4600	0.000	1	114.4600	0.000	1	117.2995	16.126	2	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCN)(CCO)	C(CCC)2(H)2	C(CH3)(CCC)(O)	C(CCHH)(CCN)(CCO)	C(CCC)2(H)2	C(CH3)(CCC)(O)	120.1390	0.000	1	120.1390	0.000	1	117.2995	16.126	2	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[5,6]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[5,6]HH)(CCC)(CCO)	C(C[5,6]C[5,5,6]C[5,6])(CCC)(H)2	C(CCHH)(CCC)(O)	C(CC[5,6]HH)(CCC)(CCO)	C(C[5,6]C[5,5,6]C[5,6])(CCC)(H)2	C(CCHH)(CCC)(O)	115.8253	0.811	3	115.8253	0.657	3	115.8253	0.657	3	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[5]HH)(CCC)(CCO)	C(C[5]C[5,5,6]C[5])(CCC)(H)2	C(CCHH)(CCC)(O)	C(CC[5]HH)(CCC)(CCO)	C(C[5]C[5,5,6]C[5])(CCC)(H)2	C(CCHH)(CCC)(O)	114.3440	0.675	3	114.3440	0.456	3	113.9562	0.585	6	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[5]HH)(CCC)(CCO)	C(C[5]C[5]2)(CCC)(H)2	C(CCHH)(CCC)(O)	C(CC[5]HH)(CCC)(CCO)	C(C[5]C[5]2)(CCC)(H)2	C(CCHH)(CCC)(O)	113.5683	0.746	3	113.5683	0.556	3	113.9562	0.585	6	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[5a]HH)(CC[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CH3)(CCC)(O)	C(CC[5a]HH)(CC[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CH3)(CCC)(O)	116.2020	1.163	4	116.2020	1.352	4	116.2020	1.352	4	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]HH)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CF3)(CCC)(O)	C(CC[6a]HH)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CF3)(CCC)(O)	114.5760	0.000	1	114.5760	0.000	1	115.0968	0.195	5	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[6a]HH)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CH3)(CCC)(O)	C(CC[6a]HH)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(H)2	C(CH3)(CCC)(O)	115.2270	0.383	4	115.2270	0.146	4	115.0968	0.195	5	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C[3]-4:C-3:H-1:	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[3]C[3]2H)(CCC)(H)	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[3]C[3]2H)(CCC)(H)	124.7540	0.000	1	124.7540	0.000	1	124.7540	0.000	1	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:C-3:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CN[5]HH)(CC[6a]H)(CCO)	C(N[5]C[5]2)(CCC)(H)2	C(CH3)(CCC)(O)	C(CN[5]HH)(CC[6a]H)(CCO)	C(N[5]C[5]2)(CCC)(H)2	C(CH3)(CCC)(O)	112.7140	0.516	2	112.7140	0.266	2	112.7140	0.266	2	116.1475	11.861	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:2:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:N-2:	C(CCHH)(CCN)(CCO)	C(CCC)2(H)2	C(CH3)(CCC)(NC)	C(CCHH)(CCN)(CCO)	C(CCC)2(H)2	C(CH3)(CCC)(NC)	118.2180	0.000	1	118.2180	0.000	1	118.2180	0.000	1	118.9680	1.449	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:2:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(CCC)(H)2	C(CH3)(CCC)(OAl)	C(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(CCC)(H)2	C(CH3)(CCC)(OAl)	119.8790	0.876	6	119.8790	0.767	6	118.9993	1.486	24	118.9680	1.449	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:2:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(CCC)(H)2	C(CH3)(CCC)(OCu)	C(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(CCC)(H)2	C(CH3)(CCC)(OCu)	119.1550	1.132	8	119.1550	1.282	8	118.9993	1.486	24	118.9680	1.449	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:2:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(CCC)(H)2	C(CH3)(CCC)(OPt)	C(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(CCC)(H)2	C(CH3)(CCC)(OPt)	118.3468	1.168	10	118.3468	1.364	10	118.9993	1.486	24	118.9680	1.449	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:C-3:F-1:F-1:	C-4:C-3:C-3:	C(CCFF)(CClH)(CCC)	C(CCC)(CNO)(F)2	C(CCFF)(CClH)(CCC)	C(CCFF)(CClH)(CCC)	C(CCC)(CNO)(F)2	C(CCFF)(CClH)(CCC)	120.7910	0.000	1	120.7910	0.000	1	120.7910	0.000	1	117.5147	5.281	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)2	C(CCC)(CCO)(H)2	C(CCHH)(CCC)2	C(CCHH)(CCC)2	C(CCC)(CCO)(H)2	C(CCHH)(CCC)2	113.5760	0.000	1	113.5760	0.000	1	113.5760	0.000	1	117.5147	5.281	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:3:	C-4:C-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[6a]HH)(CB[5]H)(CCC)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HO)(CCC)(CHH)	C(CC[6a]HH)(CB[5]H)(CCC)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HO)(CCC)(CHH)	117.6410	0.000	2	117.6410	0.000	2	117.6410	0.000	2	117.5147	5.281	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:3:3:	C-4:C-3:C-3:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CN[5a]HH)(CCC)(CCH)	C(N[5a]C[5a]N[5a])(CCC)(H)2	C(CN[5a]HH)(CCC)(CCH)	C(CN[5a]HH)(CCC)(CCH)	C(N[5a]C[5a]N[5a])(CCC)(H)2	C(CN[5a]HH)(CCC)(CCH)	117.7195	0.202	2	117.7195	0.041	2	117.7195	0.041	2	117.5147	5.281	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:4:3:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(CCO)	C(CCC)2(H)2	C(CH3)2(CCC)	C(CCHH)(CCC)(CCO)	C(CCC)2(H)2	C(CH3)2(CCC)	123.2830	0.000	1	123.2830	0.000	1	122.8500	0.375	2	123.1997	0.980	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:4:3:	C-4:C-3:C-3:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)2	C(CCC)(CCO)(H)2	C(CH3)2(CCC)	C(CCHH)(CCC)2	C(CCC)(CCO)(H)2	C(CH3)2(CCC)	122.4170	0.000	1	122.4170	0.000	1	122.8500	0.375	2	123.1997	0.980	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:4:3:	C-4:C-3:C-3:	C[5,6]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5,6]HH)(CCC)(CCO)	C(C[5,6]C[5,5,6]C[5,6])(CCC)(H)2	C(CH3)2(CCC)	C(CC[5,6]HH)(CCC)(CCO)	C(C[5,6]C[5,5,6]C[5,6])(CCC)(H)2	C(CH3)2(CCC)	122.4000	0.338	3	122.4000	0.114	3	122.4000	0.114	3	123.1997	0.980	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:4:3:	C-4:C-3:C-3:	C[5]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(CCO)	C(C[5]C[5,5,6]C[5])(CCC)(H)2	C(CH3)2(CCC)	C(CC[5]HH)(CCC)(CCO)	C(C[5]C[5,5,6]C[5])(CCC)(H)2	C(CH3)2(CCC)	123.8273	0.854	3	123.8273	0.730	3	123.8893	0.816	6	123.1997	0.980	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:4:3:	C-4:C-3:C-3:	C[5]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CCC)(CCO)	C(C[5]C[5]2)(CCC)(H)2	C(CH3)2(CCC)	C(CC[5]HH)(CCC)(CCO)	C(C[5]C[5]2)(CCC)(H)2	C(CH3)2(CCC)	123.9513	1.139	3	123.9513	1.298	3	123.8893	0.816	6	123.1997	0.980	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:1:1:	4:4:3:	C-4:C-3:C-3:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)(CCC)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CH3)2(CCC)	C(CHHN)(CCC)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CH3)2(CCC)	122.1610	0.000	1	122.1610	0.000	1	122.1610	0.000	1	123.1997	0.980	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[6a]HO)(CCC)(CHH)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CCC)(H)2	C(CC[6a]HO)(CCC)(CHH)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CCC)(H)2	120.9540	0.000	2	120.9540	0.000	2	123.3371	2.781	9	123.3371	2.781	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CCC)(H)2	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CCC)(H)2	124.3664	1.174	5	124.3664	1.378	5	123.3371	2.781	9	123.3371	2.781	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C(CCC)(H)2	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C(CCC)(H)2	123.1470	0.098	2	123.1470	0.010	2	123.3371	2.781	9	123.3371	2.781	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:2:1:	C-4:C-3:C-3:	C-3:C-3:O-2:H-1:	C-3:N-2:H-1:	C(CCHO)(CCH)(CHN)	C(CCC)(CCO)(OH)(H)	C(CCC)(NN)(H)	C(CCHO)(CCH)(CHN)	C(CCC)(CCO)(OH)(H)	C(CCC)(NN)(H)	117.9500	0.000	1	117.9500	0.000	1	117.9500	0.000	1	116.0877	12.653	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:O-2:O-1:	C(CC[6a]HO)(CC[5]C)(COO)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CCC)(OC)(O)	C(CC[6a]HO)(CC[5]C)(COO)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CCC)(OC)(O)	114.8820	0.000	1	114.8820	0.000	1	114.8061	3.838	8	116.0877	12.653	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:O-2:O-1:	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CCC)(OC)(O)	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CCC)(OC)(O)	114.5566	2.536	5	114.5566	6.431	5	114.8061	3.838	8	116.0877	12.653	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:O-2:O-1:	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C(CCC)(OC)(O)	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C(CCC)(OC)(O)	115.3920	0.375	2	115.3920	0.140	2	114.8061	3.838	8	116.0877	12.653	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:2:1:	C-4:S-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:O-2:H-1:	C(CC[6a]HO)(SC[6a]O)(CHO)	C(C[6a]C[6a]2)(CCS)(OH)(H)	C(CCS)(OC)(H)	C(CC[6a]HO)(SC[6a]O)(CHO)	C(C[6a]C[6a]2)(CCS)(OH)(H)	C(CCS)(OC)(H)	124.4780	0.000	1	124.4780	0.000	1	124.4780	0.000	1	116.0877	12.653	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:3:1:	C-4:C-3:C-3:	C-3:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(CHN)	C(CCC)(CCO)(OH)(H)	C(CCC)(CCH)(H)	C(CCHO)(CCH)(CHN)	C(CCC)(CCO)(OH)(H)	C(CCC)(CCH)(H)	123.3560	0.000	1	123.3560	0.000	1	123.3560	0.000	1	122.8695	0.473	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	B[5]-3:C-3:H-1:	C(CC[6a]HO)(CB[5]H)(CCC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(B[5]O[5]2)(CCC)(H)	C(CC[6a]HO)(CB[5]H)(CCC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(B[5]O[5]2)(CCC)(H)	122.3830	0.000	1	122.3830	0.000	1	122.3830	0.000	1	122.8695	0.473	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	3:3:3:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C[5]-3:C-3:C-3:	C(CC[6a]HO)(CC[5]C)(COO)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(C[5]N[5]2)(CCC)(COO)	C(CC[6a]HO)(CC[5]C)(COO)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(C[5]N[5]2)(CCC)(COO)	128.6420	0.000	1	128.6420	0.000	1	128.6420	0.000	1	128.6420	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	4:3:3:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C(CC[6a]HO)(CB[5]H)(CCC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HO)(CSnH)(CCC)	C(CC[6a]HO)(CB[5]H)(CCC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HO)(CSnH)(CCC)	116.6830	0.000	1	116.6830	0.000	1	117.8435	1.120	4	117.8435	1.120	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	4:3:3:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C(CC[6a]HO)(CCC)(CHH)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HH)(CB[5]H)(CCC)	C(CC[6a]HO)(CCC)(CHH)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]HH)(CB[5]H)(CCC)	118.7410	0.000	2	118.7410	0.000	2	117.8435	1.120	4	117.8435	1.120	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:1:	4:3:3:	C-4:C-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C(CC[6a]HO)(CSnH)(CCC)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C(CC[6a]HO)(CB[5]H)(CCC)	C(CC[6a]HO)(CSnH)(CCC)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C(CC[6a]HO)(CB[5]H)(CCC)	117.2090	0.000	1	117.2090	0.000	1	117.8435	1.120	4	117.8435	1.120	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:2:	3:2:1:	C-4:C-3:C-3:	C-3:N-3:C-2:C-2:	C-3:O-2:O-1:	C(CCCN)(CCH)(COO)	C(CCC)(NCC)(CC)2	C(CCC)(OC)(O)	C(CCCN)(CCH)(COO)	C(CCC)(NCC)(CC)2	C(CCC)(OC)(O)	115.0230	0.000	1	115.0230	0.000	1	115.0230	0.000	1	115.0230	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:2:2:	3:3:1:	C-4:C-3:C-3:	C-3:N-3:C-2:C-2:	C-3:C-3:H-1:	C(CCCN)(CCH)(COO)	C(CCC)(NCC)(CC)2	C(CCC)(COO)(H)	C(CCCN)(CCH)(COO)	C(CCC)(NCC)(CC)2	C(CCC)(COO)(H)	123.2240	0.000	1	123.2240	0.000	1	123.2240	0.000	1	123.2240	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[5a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CC[5a]HN)(CHH)(COO)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C(CCC)(H)2	C(CC[5a]HN)(CHH)(COO)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C(CCC)(H)2	125.2900	0.000	1	125.2900	0.000	1	125.2900	0.000	1	123.3649	10.896	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[5a]C[6a]H)(CHH)(CHO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[5a]C[6a]H)(CHH)(CHO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	126.9080	0.908	2	126.9080	0.824	2	126.9080	0.824	2	123.3649	10.896	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:H-1:O-1:	C(CC[5a]C[6a]H)(CHH)(CHO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)(O)	C(CC[5a]C[6a]H)(CHH)(CHO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)(O)	116.5440	0.595	2	116.5440	0.354	2	116.5440	0.354	2	123.3649	10.896	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[6]-3:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[6]H)(CHH)(COO)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]C[6]H)(CHH)(COO)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	124.6290	0.000	1	124.6290	0.000	1	124.6290	0.000	1	123.3649	10.896	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CCO)(CHH)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(CCC)(H)2	C(CC[6a]HN)(CCO)(CHH)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(CCC)(H)2	124.5780	0.000	1	124.5780	0.000	1	123.5145	0.519	4	123.3649	10.896	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CCO)(CHH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(H)2	C(CC[6a]HN)(CCO)(CHH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(H)2	123.0760	0.082	2	123.0760	0.007	2	123.5145	0.519	4	123.3649	10.896	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C(CCC)(H)2	C(CC[6a]HN)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C(CCC)(H)2	123.3280	0.000	1	123.3280	0.000	1	123.5145	0.519	4	123.3649	10.896	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	124.9520	0.000	1	124.9520	0.000	1	124.8495	0.021	2	123.3649	10.896	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a]2)2(CCC)(H)	C(CCC)(H)2	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a]2)2(CCC)(H)	C(CCC)(H)2	124.7470	0.000	1	124.7470	0.000	1	124.8495	0.021	2	123.3649	10.896	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:N[5a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]N[5a]H)(CCO)(CHH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]N[5a]H)(CCO)(CHH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCC)(H)	C(CCC)(H)2	123.1640	0.000	1	123.1640	0.000	1	123.1640	0.000	1	123.3649	10.896	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:C-3:	C-3:C-3:C-3:H-1:	C-3:O-2:O-1:	C(CCCH)(CBiC)(COO)	C(CCC)(CCH)2(H)	C(CCC)(OC)(O)	C(CCCH)(CBiC)(COO)	C(CCC)(CCH)2(H)	C(CCC)(OC)(O)	114.7630	0.000	1	114.7630	0.000	1	114.7630	0.000	1	115.6765	4.669	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[5]-3:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]C[5]H)(CCH)(COO)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]C[5]H)(CCH)(COO)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	117.7860	2.671	2	117.7860	7.137	2	117.7860	7.137	2	115.6765	4.669	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[5a]-3:C-3:N-3:H-1:	C-3:O-2:O-1:	C(CC[5a]HN)(CHH)(COO)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C(CCC)(OC)(O)	C(CC[5a]HN)(CHH)(COO)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C(CCC)(OC)(O)	116.9640	0.000	1	116.9640	0.000	1	116.9640	0.000	1	115.6765	4.669	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	116.2670	0.000	1	116.2670	0.000	1	114.2460	8.169	2	115.6765	4.669	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	112.2250	0.000	1	112.2250	0.000	1	114.2460	8.169	2	115.6765	4.669	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[6]-3:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]C[6]H)(CHH)(COO)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]C[6]H)(CHH)(COO)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	114.2140	0.000	1	114.2140	0.000	1	114.2140	0.000	1	115.6765	4.669	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:O-2:O-1:	C(CC[6a]HN)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C(CCC)(OC)(O)	C(CC[6a]HN)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C(CCC)(OC)(O)	118.9480	0.000	1	118.9480	0.000	1	118.9480	0.000	1	115.6765	4.669	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:N-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]HN)(CCH)(COO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]HN)(CCH)(COO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CCC)(OC)(O)	114.9255	1.131	2	114.9255	1.278	2	114.4113	1.432	3	115.6765	4.669	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:N-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]HN)(CCH)(COO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CCC)(OH)(O)	C(CC[6a]HN)(CCH)(COO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CCC)(OH)(O)	113.3830	0.000	1	113.3830	0.000	1	114.4113	1.432	3	115.6765	4.669	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:1:	C-4:C-3:C-3:	N[5]-3:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]N[5]H)(CCC)(COO)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]N[5]H)(CCC)(COO)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	115.9310	0.000	1	115.9310	0.000	1	115.9310	0.000	1	115.6765	4.669	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:2:2:	C-4:C-3:C-3:	C[5a]-3:C-3:C-3:H-1:	C-3:S-2:S-2:	C(CC[5a]CH)(CCO)(CSS)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C(CCC)(SC)2	C(CC[5a]CH)(CCO)(CSS)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C(CCC)(SC)2	124.7020	0.000	1	124.7020	0.000	1	124.7020	0.000	1	124.7020	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[5a]-3:C-3:C-3:H-1:	C-3:C-3:O-1:	C(CC[5a]CH)(CCO)(CSS)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C(CCC)(CCH)(O)	C(CC[5a]CH)(CCO)(CSS)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C(CCC)(CCH)(O)	114.8120	0.000	1	114.8120	0.000	1	114.8120	0.000	1	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]CH)(CC[6a]O)(CHN)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]CH)(CC[6a]O)(CHN)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	115.9340	0.000	1	115.9340	0.000	1	115.9340	0.000	1	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:C-3:H-1:	N-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]O)(CHN)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C(NC[6a]H)(CCC)(H)	C(CC[6a]CH)(CC[6a]O)(CHN)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C(NC[6a]H)(CCC)(H)	124.0850	0.000	1	124.0850	0.000	1	124.0850	0.000	1	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CC[6a]HN)(CCH)(CCO)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(CCH)(H)	C(CC[6a]HN)(CCH)(CCO)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(CCH)(H)	124.5210	0.000	1	124.5210	0.000	1	123.7290	1.255	2	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:C-3:H-1:	C(CC[6a]HN)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(CCH)(H)	C(CC[6a]HN)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(CCH)(H)	122.9370	0.000	1	122.9370	0.000	1	123.7290	1.255	2	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]HN)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]HN)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(C[6a]C[6a]2)(CCC)(H)	126.0130	0.000	1	126.0130	0.000	1	126.0130	0.000	1	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]HN)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]HN)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(C[6a]C[6a]2)(CCC)(O)	116.4420	0.000	1	116.4420	0.000	1	116.4420	0.000	1	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)2(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)2(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	123.0980	0.000	1	123.0980	0.000	1	123.0980	0.000	1	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)2(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)2(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	110.7130	0.000	1	110.7130	0.000	1	113.3237	5.324	3	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	115.0900	0.000	1	115.0900	0.000	1	113.3237	5.324	3	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a]2)2(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a]2)2(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	114.1680	0.000	1	114.1680	0.000	1	113.3237	5.324	3	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]HN)(CCH)(COO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CC[6]H)(CCC)(H)	C(CC[6a]HN)(CCH)(COO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CC[6]H)(CCC)(H)	122.3380	0.000	1	122.3380	0.000	1	122.3380	0.000	1	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:N-3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5a]C[6a]H)(CC[6a]H)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCN)(H)	C(C[6a]C[6a]2)(CCN)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCN)(H)	C(C[6a]C[6a]2)(CCN)(H)	123.2480	0.000	1	123.2480	0.000	1	123.2480	0.000	1	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:1:	C-4:C[6a]-3:C-3:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:C-3:H-1:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCH)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]C)(H)	C(CC[6a]C)(CC[6]H)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCH)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]C)(H)	C(CC[6a]C)(CC[6]H)(H)	127.6430	0.000	1	127.6430	0.000	1	127.6430	0.000	1	120.0744	28.180	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	3:3:3:	C-4:N-3:C-3:	C[6a]-3:C-3:C-3:H-1:	C-3:C-3:C-3:	C(CC[6a]CH)(NC[6a]H)(CCC)	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C(CC[6a]C)(CC[6a]N)(CCN)	C(CC[6a]CH)(NC[6a]H)(CCC)	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C(CC[6a]C)(CC[6a]N)(CCN)	121.8270	0.000	1	121.8270	0.000	1	121.8270	0.000	1	121.8270	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[5]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]C[5]H)(CCH)(COO)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CCC)(H)	C(CHHO)(CCC)(H)	C(CC[6a]C[5]H)(CCH)(COO)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CCC)(H)	C(CHHO)(CCC)(H)	122.2770	0.091	2	122.2770	0.008	2	122.2770	0.008	2	119.6291	38.367	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C(CHHO)(CCC)(H)	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C(CHHO)(CCC)(H)	123.5240	0.000	1	123.5240	0.000	1	126.0085	12.345	2	119.6291	38.367	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C(CHHO)(CCC)(H)	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C(CHHO)(CCC)(H)	128.4930	0.000	1	128.4930	0.000	1	126.0085	12.345	2	119.6291	38.367	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:O-1:	C(CC[6a]CH)(CCN)(CCO)	C(C[6a]C[6a]2)(CCC)2(H)	C(CH3)(CCC)(O)	C(CC[6a]CH)(CCN)(CCO)	C(C[6a]C[6a]2)(CCC)2(H)	C(CH3)(CCC)(O)	114.5830	0.000	1	114.5830	0.000	1	114.5830	0.000	1	119.6291	38.367	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:O-1:	C(CC[6a]HN)(CCH)(CCO)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CH3)(CCC)(O)	C(CC[6a]HN)(CCH)(CCO)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CH3)(CCC)(O)	115.3910	0.000	1	115.3910	0.000	1	114.4108	1.048	5	119.6291	38.367	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:O-1:	C(CC[6a]HN)(CCO)(CHH)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(CH3)(CCC)(O)	C(CC[6a]HN)(CCO)(CHH)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(CH3)(CCC)(O)	114.7610	0.000	1	114.7610	0.000	1	114.4108	1.048	5	119.6291	38.367	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:O-1:	C(CC[6a]HN)(CCO)(CHH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CH3)(CCC)(O)	C(CC[6a]HN)(CCO)(CHH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CH3)(CCC)(O)	114.4975	0.913	2	114.4975	0.833	2	114.4108	1.048	5	119.6291	38.367	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:O-1:	C(CC[6a]HN)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CH3)(CCC)(O)	C(CC[6a]HN)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CH3)(CCC)(O)	112.9070	0.000	1	112.9070	0.000	1	114.4108	1.048	5	119.6291	38.367	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CCH)(COO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CC[6]HH)(CCC)(H)	C(CC[6a]HN)(CCH)(COO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CC[6]HH)(CCC)(H)	128.4925	2.853	2	128.4925	8.141	2	128.4925	8.141	2	119.6291	38.367	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N[5a]-3:C-3:H-1:	C-4:C-3:O-1:	C(CC[6a]N[5a]H)(CCO)(CHH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCC)(H)	C(CH3)(CCC)(O)	C(CC[6a]N[5a]H)(CCO)(CHH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCC)(H)	C(CH3)(CCC)(O)	114.9850	0.000	1	114.9850	0.000	1	114.9850	0.000	1	119.6291	38.367	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:2:	C-4:C-3:C-3:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:N-2:	C(CC[6a]CH)(CCN)(CCO)	C(C[6a]C[6a]2)(CCC)2(H)	C(CH3)(CCC)(NC)	C(CC[6a]CH)(CCN)(CCO)	C(C[6a]C[6a]2)(CCC)2(H)	C(CH3)(CCC)(NC)	119.7380	0.000	1	119.7380	0.000	1	119.7380	0.000	1	119.7380	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:1:	4:3:3:	C-4:C-3:C-3:	N[5]-3:C[6a]-3:C-3:H-1:	C-4:C-3:C-3:	C(CC[6a]N[5]H)(CCC)(COO)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCC)(H)	C(CH3)(CCC)2	C(CC[6a]N[5]H)(CCC)(COO)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCC)(H)	C(CH3)(CCC)2	122.3600	0.000	1	122.3600	0.000	1	122.3600	0.000	1	122.3600	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:3:3:3:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-3:C-3:C-3:	C-3:O-2:O-1:	C(CC[6a]CC)(CIrC)(COO)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C(CCC)(OC)(O)	C(CC[6a]CC)(CIrC)(COO)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C(CCC)(OC)(O)	116.7950	0.000	1	116.7950	0.000	1	116.7950	0.000	1	116.7950	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(CCC)(H)2	123.2290	0.000	1	123.2290	0.000	1	125.4108	2.334	10	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C(CCC)(H)2	128.6590	0.000	1	128.6590	0.000	1	125.4108	2.334	10	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCC)(H)2	124.9705	0.446	2	124.9705	0.199	2	125.4108	2.334	10	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCC)(H)2	124.1090	0.000	1	124.1090	0.000	1	125.4108	2.334	10	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C(CCC)(H)2	125.2110	0.000	1	125.2110	0.000	1	125.4108	2.334	10	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C(CCC)(H)2	127.1220	0.000	1	127.1220	0.000	1	125.4108	2.334	10	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CCC)(H)2	125.3940	0.000	1	125.3940	0.000	1	125.4108	2.334	10	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C(CCC)(H)2	125.6540	0.000	1	125.6540	0.000	1	125.4108	2.334	10	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C(CCC)(H)2	124.7890	0.000	1	124.7890	0.000	1	125.4108	2.334	10	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:O-1:	C(CC[6a]CH)(CCH)(CHO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCC)(H)(O)	C(CC[6a]CH)(CCH)(CHO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCC)(H)(O)	115.7590	0.000	1	115.7590	0.000	1	115.7590	0.000	1	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C(CCC)(H)2	C(CC[6a]C[5]H)(CHH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C(CCC)(H)2	126.3260	0.000	1	126.3260	0.000	1	126.3260	0.000	1	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:P-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HP)(CHH)(COO)	C(C[6a]C[6a]2)(PC[6a]2O)(CCC)(H)	C(CCC)(H)2	C(CC[6a]HP)(CHH)(COO)	C(C[6a]C[6a]2)(PC[6a]2O)(CCC)(H)	C(CCC)(H)2	126.2360	0.000	1	126.2360	0.000	1	126.2360	0.000	1	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:C-3:	C[6a]-3:S-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HS)(CHH)(COO)	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C(CCC)(H)2	C(CC[6a]HS)(CHH)(COO)	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C(CCC)(H)2	125.9970	0.000	1	125.9970	0.000	1	125.9970	0.000	1	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:1:1:	C-4:C-3:N-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(NOO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C(CCN)(H)2	C(CC[6a]CH)(CHH)(NOO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C(CCN)(H)2	128.1280	0.000	1	128.1280	0.000	1	128.1280	0.000	1	125.1036	8.714	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CCH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CCH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCC)(OC)(O)	117.5790	0.000	1	117.5790	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CCC)(OC)(O)	115.0560	0.000	1	115.0560	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CCC)(OC)(O)	112.1750	0.000	1	112.1750	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(CCC)(OC)(O)	115.9650	0.000	1	115.9650	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C(CCC)(OC)(O)	112.5570	0.000	1	112.5570	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCC)(OC)(O)	114.6470	0.390	2	114.6470	0.152	2	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCC)(OC)(O)	120.3420	0.000	1	120.3420	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C(CCC)(OC)(O)	117.7110	0.000	1	117.7110	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C(CCC)(OC)(O)	112.6010	0.000	1	112.6010	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CCC)(OC)(O)	115.0720	0.000	1	115.0720	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C(CCC)(OC)(O)	113.4220	0.000	1	113.4220	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C(CCC)(OC)(O)	115.1850	0.000	1	115.1850	0.000	1	115.1507	5.484	13	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:C[5]-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]C[5]H)(CHH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C(CCC)(OC)(O)	113.3410	0.000	1	113.3410	0.000	1	113.3410	0.000	1	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:P-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(CCC)(OC)(O)	113.0810	1.088	2	113.0810	1.183	2	114.5817	6.980	6	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:P-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(PC[6a]CC)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(PC[6a]CC)(CCC)(H)	C(CCC)(OC)(O)	116.9735	3.928	2	116.9735	15.429	2	114.5817	6.980	6	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:P-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]HP)(CHH)(COO)	C(C[6a]C[6a]2)(PC[6a]2O)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]HP)(CHH)(COO)	C(C[6a]C[6a]2)(PC[6a]2O)(CCC)(H)	C(CCC)(OC)(O)	113.0770	0.000	1	113.0770	0.000	1	114.5817	6.980	6	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:P-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]HP)(COO)2	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Pd)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]HP)(COO)2	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Pd)(CCC)(H)	C(CCC)(OC)(O)	114.3040	0.000	1	114.3040	0.000	1	114.5817	6.980	6	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	C[6a]-3:S-4:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]HS)(CHH)(COO)	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]HS)(CHH)(COO)	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C(CCC)(OC)(O)	111.5530	0.000	1	111.5530	0.000	1	111.5530	0.000	1	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	N[5a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CN[5a]CH)(CC[6a]H)(COO)	C(N[5a]C[5a]2)(CCCH)(CCC)(H)	C(CCC)(OH)(O)	C(CN[5a]CH)(CC[6a]H)(COO)	C(N[5a]C[5a]2)(CCCH)(CCC)(H)	C(CCC)(OH)(O)	116.2930	0.485	2	116.2930	0.235	2	116.1375	0.690	4	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:1:	C-4:C-3:C-3:	N[5a]-3:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CN[5a]CH)(CC[6a]H)(COO)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CCC)(OH)(O)	C(CN[5a]CH)(CC[6a]H)(COO)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CCC)(OH)(O)	115.9820	1.318	2	115.9820	1.737	2	116.1375	0.690	4	114.9557	5.162	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:2:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:S-2:S-2:	C(CC[6a]CH)(CCO)(CSS)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CCC)(SC)2	C(CC[6a]CH)(CCO)(CSS)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CCC)(SC)2	125.2760	0.000	1	125.2760	0.000	1	124.3085	1.872	2	122.6950	8.746	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:2:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:S-2:S-2:	C(CC[6a]CH)(CC[6a]O)(CSS)	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C(CCC)(SC)2	C(CC[6a]CH)(CC[6a]O)(CSS)	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C(CCC)(SC)2	123.3410	0.000	1	123.3410	0.000	1	124.3085	1.872	2	122.6950	8.746	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:2:2:	C-4:C-3:C-3:	C[6a]-3:P-4:C-3:H-1:	C-3:O-2:O-2:	C(CC[6a]HP)(COO)2	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Pd)(CCC)(H)	C(CCC)(OPd)(OC)	C(CC[6a]HP)(COO)2	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Pd)(CCC)(H)	C(CCC)(OPd)(OC)	119.4680	0.000	1	119.4680	0.000	1	119.4680	0.000	1	122.6950	8.746	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:O-1:	C(CC[6a]CH)(CCO)(CHN)	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(CC[6a]C)(CCC)(O)	C(CC[6a]CH)(CCO)(CHN)	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(CC[6a]C)(CCC)(O)	121.9490	0.000	1	121.9490	0.000	1	121.9490	0.000	1	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]H)(CCC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(CCC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	123.4315	0.220	2	123.4315	0.048	2	123.8695	0.468	4	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	123.7650	0.000	1	123.7650	0.000	1	123.8695	0.468	4	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	124.8500	0.000	1	124.8500	0.000	1	123.8695	0.468	4	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]CH)(CC[6a]O)(CSS)	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]CH)(CC[6a]O)(CSS)	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	117.7390	0.000	1	117.7390	0.000	1	117.7390	0.000	1	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	N-3:C-3:H-1:	C(CC[6a]CH)(CCO)(CHN)	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(NC[6a]H)(CCC)(H)	C(CC[6a]CH)(CCO)(CHN)	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(NC[6a]H)(CCC)(H)	118.3990	0.000	1	118.3990	0.000	1	118.3990	0.000	1	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	119.0915	1.073	2	119.0915	1.151	2	117.2723	5.585	6	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(PC[6a]CC)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(PC[6a]CC)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	116.9090	0.761	2	116.9090	0.579	2	117.2723	5.585	6	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]HP)(CC[6a]O)2	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]HP)(CC[6a]O)2	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	115.8165	3.883	2	115.8165	15.076	2	117.2723	5.585	6	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	N[5a]-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CN[5a]CH)(CCH)(CCO)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CCC)2(H)	C(CN[5a]CH)(CCH)(CCO)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CCC)2(H)	122.8345	0.384	2	122.8345	0.147	2	122.8345	0.147	2	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CN[5a]CH)(CC[6a]H)(CC[6a]O)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CN[5a]CH)(CC[6a]H)(CC[6a]O)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	126.4840	0.000	1	126.4840	0.000	1	124.5400	1.543	5	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CN[5a]CH)(CC[6a]H)(COO)	C(N[5a]C[5a]2)(CCCH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CN[5a]CH)(CC[6a]H)(COO)	C(N[5a]C[5a]2)(CCCH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	123.4960	0.231	2	123.4960	0.053	2	124.5400	1.543	5	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CN[5a]CH)(CC[6a]H)(COO)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CN[5a]CH)(CC[6a]H)(COO)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(H)	124.6120	0.386	2	124.6120	0.149	2	124.5400	1.543	5	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:C-3:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CN[5a]CH)(CC[6a]H)(CC[6a]O)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	C(CN[5a]CH)(CC[6a]H)(CC[6a]O)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCC)(O)	116.1300	0.000	1	116.1300	0.000	1	116.1300	0.000	1	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:N-3:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:C-3:H-1:	C(CC[5a]CH)(CC[5a]H)(NOO)	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C(C[5a]C[5a]O[5a])(CCN)(H)	C(CC[5a]CH)(CC[5a]H)(NOO)	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C(C[5a]C[5a]O[5a])(CCN)(H)	127.2990	1.172	2	127.2990	1.374	2	127.2990	1.374	2	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:N-3:	C[6]-3:P-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]HP)(CC[6a]H)(NMnH)	C(C[6]C[6]N[6])(PMnCC)(CCN)(H)	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6]HP)(CC[6a]H)(NMnH)	C(C[6]C[6]N[6])(PMnCC)(CCN)(H)	C(C[6a]C[6a]2)(CCN)(H)	117.6700	0.000	1	117.6700	0.000	1	117.5200	0.045	2	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:N-3:	C[6]-3:P-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[6]HP)(CC[6a]H)(NReH)	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(C[6a]C[6a]2)(CCN)(H)	C(CC[6]HP)(CC[6a]H)(NReH)	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(C[6a]C[6a]2)(CCN)(H)	117.3700	0.000	1	117.3700	0.000	1	117.5200	0.045	2	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:N-3:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]CH)(CCH)(NOO)	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C(CCN)(COO)(H)	C(CC[6a]CH)(CCH)(NOO)	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C(CCN)(COO)(H)	131.3640	0.000	1	131.3640	0.000	1	131.3640	0.000	1	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:N-3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]HP)(CC[6a]O)(NOO)	C(C[6a]C[6a]2)(PC3)(CCN)(H)	C(C[6a]C[6a]2)(CCN)(O)	C(CC[6a]HP)(CC[6a]O)(NOO)	C(C[6a]C[6a]2)(PC3)(CCN)(H)	C(C[6a]C[6a]2)(CCN)(O)	117.9990	0.000	1	117.9990	0.000	1	117.9990	0.000	1	121.5074	18.378	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	3:3:3:	C-4:C-3:N-3:	C[6a]-3:C-4:C-3:H-1:	C-3:N-3:N-3:	C(CC[6a]CH)(CNN)(NOO)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CCN)(NCC)2	C(CC[6a]CH)(CNN)(NOO)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CCN)(NCC)2	121.2180	0.000	1	121.2180	0.000	1	121.2180	0.000	1	121.2180	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	4:3:1:	C-4:C-3:C-3:	C[6]-3:N-4:C-3:H-1:	C-4:C-3:O-1:	C(CC[6]HN)(CCO)2	C(C[6]C[6]N[6])(NC[6a]MoH)(CCC)(H)	C(CH3)(CCC)(O)	C(CC[6]HN)(CCO)2	C(C[6]C[6]N[6])(NC[6a]MoH)(CCC)(H)	C(CH3)(CCC)(O)	119.6917	0.331	3	119.6917	0.109	3	119.7078	0.074	4	120.2232	22.469	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	4:3:1:	C-4:C-3:C-3:	C[6]-3:N-4:C-3:H-1:	C-4:C-3:O-1:	C(CC[6]HN)(CCO)2	C(C[6]C[6]N[6])(NMoCH)(CCC)(H)	C(CH3)(CCC)(O)	C(CC[6]HN)(CCO)2	C(C[6]C[6]N[6])(NMoCH)(CCC)(H)	C(CH3)(CCC)(O)	119.7560	0.000	1	119.7560	0.000	1	119.7078	0.074	4	120.2232	22.469	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(CHO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[5]HH)(CCC)(H)	C(CC[6a]CH)(CCH)(CHO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[5]HH)(CCC)(H)	128.6380	0.000	1	128.6380	0.000	1	127.9080	1.066	2	120.2232	22.469	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CCH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCHH)(CCC)(H)	C(CC[6a]CH)(CCH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCHH)(CCC)(H)	127.1780	0.000	1	127.1780	0.000	1	127.9080	1.066	2	120.2232	22.469	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:O-1:	C(CC[6a]CH)(CCO)(CSS)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CH3)(CCC)(O)	C(CC[6a]CH)(CCO)(CSS)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CH3)(CCC)(O)	115.3840	0.000	1	115.3840	0.000	1	115.3840	0.000	1	120.2232	22.469	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	4:3:1:	C-4:C-3:C-3:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:O-1:	C(CN[5a]CH)(CCH)(CCO)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CH3)(CCC)(O)	C(CN[5a]CH)(CCH)(CCO)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CH3)(CCC)(O)	115.9890	0.132	2	115.9890	0.017	2	115.9890	0.017	2	120.2232	22.469	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	4:3:2:	C-4:C-3:C-3:	C[6]-3:N-4:C-3:H-1:	C-4:C-3:O-2:	C(CC[6]HN)(CCO)2	C(C[6]C[6]N[6])(NC[6a]MoH)(CCC)(H)	C(CH3)(CCC)(OMo)	C(CC[6]HN)(CCO)2	C(C[6]C[6]N[6])(NC[6a]MoH)(CCC)(H)	C(CH3)(CCC)(OMo)	119.5360	0.671	3	119.5360	0.450	3	119.1105	1.024	4	119.1105	1.024	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	4:3:2:	C-4:C-3:C-3:	C[6]-3:N-4:C-3:H-1:	C-4:C-3:O-2:	C(CC[6]HN)(CCO)2	C(C[6]C[6]N[6])(NMoCH)(CCC)(H)	C(CH3)(CCC)(OMo)	C(CC[6]HN)(CCO)2	C(C[6]C[6]N[6])(NMoCH)(CCC)(H)	C(CH3)(CCC)(OMo)	117.8340	0.000	1	117.8340	0.000	1	119.1105	1.024	4	119.1105	1.024	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:1:	4:3:3:	C-4:C-3:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:	C(CC[6a]CH)(CC[6a]H)(CCC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(CCC)	C(CC[6a]CH)(CC[6a]H)(CCC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(CC[6a]CH)(CC[6a]H)(CCC)	116.0735	0.330	2	116.0735	0.109	2	116.0735	0.109	2	116.0735	0.109	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:3:	3:2:1:	C-4:C-3:C-3:	C-3:C-4:C-3:C-3:	C-3:O-2:O-1:	C(CC3)(CCH)(COO)	C(CC[6a]O)(CIrCH)(CCC)(COO)	C(CCC)(OIr)(O)	C(CC3)(CCH)(COO)	C(CC[6a]O)(CIrCH)(CCC)(COO)	C(CCC)(OIr)(O)	119.5510	0.000	1	119.5510	0.000	1	119.5510	0.000	1	119.5510	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	3:4:3:3:	3:3:1:	C-4:C-3:C-3:	C-3:C-4:C-3:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(COO)	C(CC[6a]O)(CIrCH)(CCC)(COO)	C(CCC)(COO)(H)	C(CC3)(CCH)(COO)	C(CC[6a]O)(CIrCH)(CCC)(COO)	C(CCC)(COO)(H)	122.5320	0.000	1	122.5320	0.000	1	122.5320	0.000	1	122.5320	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	2:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	N-2:C-3:H-1:	C(CCHH)(CHH)(CHN)	C(CCHO)(CCC)(H)2	C(NN[6])(CCC)(H)	C(CCHH)(CHH)(CHN)	C(CCHO)(CCC)(H)2	C(NN[6])(CCC)(H)	118.4815	0.070	2	118.4815	0.005	2	118.4815	0.005	2	118.4815	0.005	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	2:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	O-2:C-3:N-3:	C(CCHH)(CCH)(CNO)	C(CCHH)(CCC)(H)2	C(OC[6a])(CCC)(NCS)	C(CCHH)(CCH)(CNO)	C(CCHH)(CCC)(H)2	C(OC[6a])(CCC)(NCS)	121.8770	0.000	1	121.8770	0.000	1	122.3095	0.374	2	122.3095	0.374	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	2:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	O-2:C-3:N-3:	C(CCHH)(CCH)(CNO)	C(CC[6a]HH)(CCC)(H)2	C(OC[6a])(CCC)(NCS)	C(CCHH)(CCH)(CNO)	C(CC[6a]HH)(CCC)(H)2	C(OC[6a])(CCC)(NCS)	122.7420	0.000	1	122.7420	0.000	1	122.3095	0.374	2	122.3095	0.374	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CCH)(CHH)	C(CC[5a]HN)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CCH)(CHH)	C(CC[5a]HN)(CCC)(H)2	C(CCC)(H)2	120.1130	0.000	1	120.1130	0.000	1	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CCH)(CHH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CCH)(CHH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)2	123.4390	0.000	1	123.4390	0.000	1	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CCH)(CHH)	C(CC[6a]HO)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CCH)(CHH)	C(CC[6a]HO)(CCC)(H)2	C(CCC)(H)2	121.1350	0.000	1	121.1350	0.000	1	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(CHN)	C(CCHO)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(CHN)	C(CCHO)(CCC)(H)2	C(CCC)(H)2	121.8680	0.150	2	121.8680	0.022	2	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(CNO)	C(CC[6a]CO)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(CNO)	C(CC[6a]CO)(CCC)(H)2	C(CCC)(H)2	122.0350	0.000	1	122.0350	0.000	1	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(CNO)	C(CH3)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(CNO)	C(CH3)(CCC)(H)2	C(CCC)(H)2	126.0165	0.050	2	126.0165	0.003	2	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(COO)	C(CC3)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(COO)	C(CC3)(CCC)(H)2	C(CCC)(H)2	123.2313	0.742	3	123.2313	0.550	3	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(COO)	C(CCHN)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(COO)	C(CCHN)(CCC)(H)2	C(CCC)(H)2	122.8050	0.563	2	122.8050	0.317	2	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(COO)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(COO)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)2	125.5760	0.000	1	125.5760	0.000	1	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(COO)	C(CC[6a]HN)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(COO)	C(CC[6a]HN)(CCC)(H)2	C(CCC)(H)2	123.8920	0.000	1	123.8920	0.000	1	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(COO)	C(CHHO)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHH)(COO)	C(CHHO)(CCC)(H)2	C(CCC)(H)2	123.9930	0.000	1	123.9930	0.000	1	123.2035	2.875	16	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:O-1:	C(CCHH)(CCC)(CHO)	C(CC[6]HO)(CCC)(H)2	C(CCC)(H)(O)	C(CCHH)(CCC)(CHO)	C(CC[6]HO)(CCC)(H)2	C(CCC)(H)(O)	116.7850	0.062	2	116.7850	0.004	2	117.0453	1.175	7	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:O-1:	C(CCHH)(CCH)(CHO)	C(CCHH)(CCC)(H)2	C(CCC)(H)(O)	C(CCHH)(CCH)(CHO)	C(CCHH)(CCC)(H)2	C(CCC)(H)(O)	116.3147	0.395	3	116.3147	0.156	3	117.0453	1.175	7	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:O-1:	C(CCHH)(CCH)(CHO)	C(CC[5]HO)(CCC)(H)2	C(CCC)(H)(O)	C(CCHH)(CCH)(CHO)	C(CC[5]HO)(CCC)(H)2	C(CCC)(H)(O)	119.2140	0.000	1	119.2140	0.000	1	117.0453	1.175	7	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:O-1:	C(CCHH)(CCH)(CHO)	C(CC[6]HO)(CCC)(H)2	C(CCC)(H)(O)	C(CCHH)(CCH)(CHO)	C(CC[6]HO)(CCC)(H)2	C(CCC)(H)(O)	117.5890	0.000	1	117.5890	0.000	1	117.0453	1.175	7	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,6]HH)(CC[5]H)(CHH)	C(C[5,6]C[5,6]C[5]O[6])(CCC)(H)2	C(CCC)(H)2	C(CC[5,6]HH)(CC[5]H)(CHH)	C(C[5,6]C[5,6]C[5]O[6])(CCC)(H)2	C(CCC)(H)2	118.8150	0.000	1	118.8150	0.000	1	118.8150	0.000	1	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CHH)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(H)2	123.3090	0.000	1	123.3090	0.000	1	122.9465	0.263	2	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(CCC)(H)2	C(CCC)(H)2	122.5840	0.000	1	122.5840	0.000	1	122.9465	0.263	2	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:O-1:	C(CC[5]HH)(CC[6]H)(CHO)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(H)(O)	C(CC[5]HH)(CC[6]H)(CHO)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(H)(O)	117.3110	0.000	1	117.3110	0.000	1	117.3110	0.000	1	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(COO)	C(C[6]C[6,6]C[6]C)(CCC)(H)2	C(CCC)(H)2	C(CC[6]HH)(CHH)(COO)	C(C[6]C[6,6]C[6]C)(CCC)(H)2	C(CCC)(H)2	123.7600	0.000	1	123.7600	0.000	1	122.8690	0.645	3	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(COO)	C(C[6]C[6]2C)(CCC)(H)2	C(CCC)(H)2	C(CC[6]HH)(CHH)(COO)	C(C[6]C[6]2C)(CCC)(H)2	C(CCC)(H)2	122.4235	0.315	2	122.4235	0.099	2	122.8690	0.645	3	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:O-1:O-1:	C(CC[6]HH)(CHH)(COO)	C(C[6]C[6,6]C[6]C)(CCC)(H)2	C(CCC)(O)2	C(CC[6]HH)(CHH)(COO)	C(C[6]C[6,6]C[6]C)(CCC)(H)2	C(CCC)(O)2	117.2480	0.000	1	117.2480	0.000	1	117.2480	0.000	1	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:C-3:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)(CHH)(COO)	C(PO3)(CCC)(H)2	C(CCC)(H)2	C(CHHP)(CHH)(COO)	C(PO3)(CCC)(H)2	C(CCC)(H)2	122.8403	0.324	3	122.8403	0.105	3	122.8403	0.105	3	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:1:1:	C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHH)(NCS)	C(CCHH)(CCN)(H)2	C(CCN)(H)2	C(CCHH)(CHH)(NCS)	C(CCHH)(CCN)(H)2	C(CCN)(H)2	125.0435	0.183	2	125.0435	0.034	2	125.0435	0.034	2	121.5849	9.149	36	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCC)(OC)(O)	115.6035	2.689	4	115.6035	7.233	4	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCC)(OH)(O)	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCC)(OH)(O)	114.7270	1.162	3	114.7270	1.350	3	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCH)(COO)	C(CCHO)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CCH)(COO)	C(CCHO)(CCC)(H)2	C(CCC)(OC)(O)	114.8050	0.000	1	114.8050	0.000	1	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCH)(COO)	C(CC[6]HH)(CCC)(H)2	C(CCC)(OH)(O)	C(CCHH)(CCH)(COO)	C(CC[6]HH)(CCC)(H)2	C(CCC)(OH)(O)	115.2480	0.000	1	115.2480	0.000	1	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCH)(COO)	C(CRuCC)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CCH)(COO)	C(CRuCC)(CCC)(H)2	C(CCC)(OC)(O)	115.2370	0.000	1	115.2370	0.000	1	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCN)(COO)	C(CHNO)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CCN)(COO)	C(CHNO)(CCC)(H)2	C(CCC)(OC)(O)	118.8550	0.000	1	118.8550	0.000	1	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CCN)(COO)	C(CN[5]HN)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CCN)(COO)	C(CN[5]HN)(CCC)(H)2	C(CCC)(OC)(O)	118.8070	0.000	1	118.8070	0.000	1	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CHH)(COO)	C(CC3)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CHH)(COO)	C(CC3)(CCC)(H)2	C(CCC)(OC)(O)	117.4370	2.075	3	117.4370	4.306	3	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CHH)(COO)	C(CCHN)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CHH)(COO)	C(CCHN)(CCC)(H)2	C(CCC)(OC)(O)	117.4595	2.553	2	117.4595	6.520	2	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CHH)(COO)	C(CC[5]HH)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CHH)(COO)	C(CC[5]HH)(CCC)(H)2	C(CCC)(OC)(O)	118.4490	0.000	1	118.4490	0.000	1	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CHH)(COO)	C(CC[6a]HN)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CHH)(COO)	C(CC[6a]HN)(CCC)(H)2	C(CCC)(OC)(O)	115.5730	0.000	1	115.5730	0.000	1	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CHH)(COO)	C(CHHO)(CCC)(H)2	C(CCC)(OH)(O)	C(CCHH)(CHH)(COO)	C(CHHO)(CCC)(H)2	C(CCC)(OH)(O)	115.3870	0.000	1	115.3870	0.000	1	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CHN)(COO)	C(CCFF)(CCC)(H)2	C(CCC)(OH)(O)	C(CCHH)(CHN)(COO)	C(CCFF)(CCC)(H)2	C(CCC)(OH)(O)	119.3053	0.962	3	119.3053	0.925	3	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CIrC)(COO)	C(CIrHH)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CIrC)(COO)	C(CIrHH)(CCC)(H)2	C(CCC)(OC)(O)	116.2305	0.207	2	116.2305	0.043	2	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(CNN)(COO)	C(CC[6a]HS)(CCC)(H)2	C(CCC)(OC)(O)	C(CCHH)(CNN)(COO)	C(CC[6a]HS)(CCC)(H)2	C(CCC)(OC)(O)	120.8190	0.000	1	120.8190	0.000	1	116.8224	4.842	26	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5]HH)(CCO)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5]HH)(CCO)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(OC)(O)	117.0270	3.472	2	117.0270	12.054	2	116.0184	3.018	10	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CCC)(OC)(O)	115.3875	1.043	2	115.3875	1.088	2	116.0184	3.018	10	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5,6a]C[5]F)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5,6a]C[5]F)(CCC)(H)2	C(CCC)(OC)(O)	117.8880	0.000	1	117.8880	0.000	1	116.0184	3.018	10	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(OC)(O)	115.5185	2.003	2	115.5185	4.013	2	116.0184	3.018	10	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]O[5]C)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]O[5]C)(CCC)(H)2	C(CCC)(OC)(O)	114.3220	0.000	1	114.3220	0.000	1	116.0184	3.018	10	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5]HH)(CHH)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5]HH)(CHH)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(OC)(O)	115.6670	0.000	1	115.6670	0.000	1	116.0184	3.018	10	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[5]HH)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(CCC)(H)2	C(CCC)(OC)(O)	C(CC[5]HH)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(CCC)(H)2	C(CCC)(OC)(O)	116.4410	0.000	1	116.4410	0.000	1	116.0184	3.018	10	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CC[6]HH)(CHH)(COO)	C(C[6]C[6]2C)(CCC)(H)2	C(CCC)(OC)(O)	C(CC[6]HH)(CHH)(COO)	C(C[6]C[6]2C)(CCC)(H)2	C(CCC)(OC)(O)	116.2735	0.960	2	116.2735	0.921	2	116.2735	0.921	2	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:C-3:C-3:	P-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CHHP)(CHH)(COO)	C(PO3)(CCC)(H)2	C(CCC)(OH)(O)	C(CHHP)(CHH)(COO)	C(PO3)(CCC)(H)2	C(CCC)(OH)(O)	117.5033	1.023	3	117.5033	1.046	3	117.5033	1.046	3	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:1:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(NCoN)(COO)	C(CCHH)(CCN)(H)2	C(CCN)(OCo)(O)	C(CCHH)(NCoN)(COO)	C(CCHH)(CCN)(H)2	C(CCN)(OCo)(O)	122.8580	0.000	1	122.8580	0.000	1	122.8580	0.000	1	116.7972	4.783	42	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:2:2:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-2:C-2:	C(CCHH)(CCC)(CCH)	C(CH3)(CCC)(H)2	C(CCC)(CN)2	C(CCHH)(CCC)(CCH)	C(CH3)(CCC)(H)2	C(CCC)(CN)2	119.4765	0.544	2	119.4765	0.296	2	119.4765	0.296	2	119.4765	0.296	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:Br-1:	C(CCHH)(CBrC)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]H)(CCC)(Br)	C(CCHH)(CBrC)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]H)(CCC)(Br)	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CBrC)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]Br)(CCC)(H)	C(CCHH)(CBrC)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]Br)(CCC)(H)	115.0390	0.000	1	115.0390	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCC)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCC)(H)	C(CCHH)(CCC)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCC)(H)	117.4490	0.000	1	117.4490	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCC)(CCH)	C(CH3)(CCC)(H)2	C(CCC)(COO)(H)	C(CCHH)(CCC)(CCH)	C(CH3)(CCC)(H)2	C(CCC)(COO)(H)	122.8530	0.000	1	122.8530	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCC)(CCH)	C(CH3)(CCC)(H)2	C(CC[6a]H)(CCC)(H)	C(CCHH)(CCC)(CCH)	C(CH3)(CCC)(H)2	C(CC[6a]H)(CCC)(H)	120.4305	0.176	2	120.4305	0.031	2	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(CHH)	C(CC[5a]HN)(CCC)(H)2	C(CCC)(CHH)(H)	C(CCHH)(CCH)(CHH)	C(CC[5a]HN)(CCC)(H)2	C(CCC)(CHH)(H)	117.9190	0.000	1	117.9190	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(CHH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(CHH)(H)	C(CCHH)(CCH)(CHH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(CHH)(H)	116.9710	0.000	1	116.9710	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(CHH)	C(CC[6a]HO)(CCC)(H)2	C(CCC)(CHH)(H)	C(CCHH)(CCH)(CHH)	C(CC[6a]HO)(CCC)(H)2	C(CCC)(CHH)(H)	118.7360	0.000	1	118.7360	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(CHO)	C(CC[6]HO)(CCC)(H)2	C(CC[6]H)(CCC)(H)	C(CCHH)(CCH)(CHO)	C(CC[6]HO)(CCC)(H)2	C(CC[6]H)(CCC)(H)	127.0460	0.000	1	127.0460	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(CNO)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCC)(H)	C(CCHH)(CCH)(CNO)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCC)(H)	116.6020	0.000	1	116.6020	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(CNO)	C(CC[6a]HH)(CCC)(H)2	C(CC[6a]H)(CCC)(H)	C(CCHH)(CCH)(CNO)	C(CC[6a]HH)(CCC)(H)2	C(CC[6a]H)(CCC)(H)	115.3150	0.000	1	115.3150	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCC)(CCH)(H)	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCC)(CCH)(H)	123.7400	0.000	1	123.7400	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CC[6a]C)(CCC)(H)	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CC[6a]C)(CCC)(H)	126.0210	0.000	1	126.0210	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CC[6]HH)(CCC)(H)2	C(CCC)(COO)(H)	C(CCHH)(CCH)(COO)	C(CC[6]HH)(CCC)(H)2	C(CCC)(COO)(H)	132.1230	0.000	1	132.1230	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CRuCC)(CCC)(H)2	C(CCC)(COO)(H)	C(CCHH)(CCH)(COO)	C(CRuCC)(CCC)(H)2	C(CCC)(COO)(H)	122.9270	0.000	1	122.9270	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCC)(CCH)(H)	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCC)(CCH)(H)	118.4960	0.000	1	118.4960	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCC)(CHH)(H)	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCC)(CHH)(H)	120.1215	0.241	2	120.1215	0.058	2	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCC)(COO)(H)	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCC)(COO)(H)	123.5260	0.000	1	123.5260	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CC[6a]C)(CCC)(H)	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CC[6a]C)(CCC)(H)	119.9250	0.000	1	119.9250	0.000	1	120.7896	18.210	20	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:N-3:H-1:	C(CCHH)(CHN)(COO)	C(CCFF)(CCC)(H)2	C(CCC)(NCH)(H)	C(CCHH)(CHN)(COO)	C(CCFF)(CCC)(H)2	C(CCC)(NCH)(H)	119.7647	0.882	3	119.7647	0.779	3	119.7647	0.779	3	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	N-3:C-3:O-1:	C(CCHH)(CHH)(CNO)	C(CC[6a]CO)(CCC)(H)2	C(NC[6a]H)(CCC)(O)	C(CCHH)(CHH)(CNO)	C(CC[6a]CO)(CCC)(H)2	C(NC[6a]H)(CCC)(O)	116.4200	0.000	1	116.4200	0.000	1	114.2887	3.407	3	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	N-3:C-3:O-1:	C(CCHH)(CHH)(CNO)	C(CH3)(CCC)(H)2	C(NC[6a]C)(CCC)(O)	C(CCHH)(CHH)(CNO)	C(CH3)(CCC)(H)2	C(NC[6a]C)(CCC)(O)	113.2230	0.016	2	113.2230	0.000	2	114.2887	3.407	3	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[5,6]-4:C-3:H-1:H-1:	C[5]-3:C-3:H-1:	C(CC[5,6]HH)(CC[5]H)(CHH)	C(C[5,6]C[5,6]C[5]O[6])(CCC)(H)2	C(C[5]C[5,6]Si[5])(CCC)(H)	C(CC[5,6]HH)(CC[5]H)(CHH)	C(C[5,6]C[5,6]C[5]O[6])(CCC)(H)2	C(C[5]C[5,6]Si[5])(CCC)(H)	123.5420	0.000	1	123.5420	0.000	1	123.5420	0.000	1	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	126.3395	1.050	2	126.3395	1.103	2	126.0125	1.300	6	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5,6a]C[5]F)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5,6a]C[5]F)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	125.7520	0.000	1	125.7520	0.000	1	126.0125	1.300	6	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	125.2845	1.710	2	125.2845	2.926	2	126.0125	1.300	6	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]O[5]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]O[5]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	127.0750	0.000	1	127.0750	0.000	1	126.0125	1.300	6	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	P-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHP)(CIrC)(CCH)	C(PIrCC)(CCC)(H)2	C(CCC)(CCH)(H)	C(CHHP)(CIrC)(CCH)	C(PIrCC)(CCC)(H)2	C(CCC)(CCH)(H)	119.3200	0.000	1	119.3200	0.000	1	119.3200	0.000	1	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:C-3:	Si-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CSiHH)(CCH)2	C(SiC3)(CCC)(H)2	C(CCC)(CCH)(H)	C(CSiHH)(CCH)2	C(SiC3)(CCC)(H)2	C(CCC)(CCH)(H)	117.9365	0.103	2	117.9365	0.011	2	117.9365	0.011	2	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(NCH)	C(CCCO)(CCN)(H)2	C(CCN)(CCO)(H)	C(CCHH)(CCH)(NCH)	C(CCCO)(CCN)(H)2	C(CCN)(CCO)(H)	120.6290	0.000	1	120.6290	0.000	1	122.7382	20.956	8	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(NCH)	C(CCHH)(CCN)(H)2	C(CCN)(CCO)(H)	C(CCHH)(CCH)(NCH)	C(CCHH)(CCN)(H)2	C(CCN)(CCO)(H)	117.3480	0.000	1	117.3480	0.000	1	122.7382	20.956	8	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(NCH)	C(CCHH)(CCN)(H)2	C(CCN)(COO)(H)	C(CCHH)(CCH)(NCH)	C(CCHH)(CCN)(H)2	C(CCN)(COO)(H)	125.5070	0.000	1	125.5070	0.000	1	122.7382	20.956	8	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(NCH)	C(CCHH)(CCN)(H)2	C(CC[6a]O)(CCN)(H)	C(CCHH)(CCH)(NCH)	C(CCHH)(CCN)(H)2	C(CC[6a]O)(CCN)(H)	120.0660	1.118	3	120.0660	1.250	3	122.7382	20.956	8	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CCH)(NOO)	C(CHSS)(CCN)(H)2	C(CCH)(CCN)(H)	C(CCHH)(CCH)(NOO)	C(CHSS)(CCN)(H)2	C(CCH)(CCN)(H)	129.1120	0.590	2	129.1120	0.348	2	122.7382	20.956	8	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:1:	C-4:O-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(OZn2)(CCH)	C(CC[6a]C[6]O)(CCO)(H)2	C(CCO)(COO)(H)	C(CCHH)(OZn2)(CCH)	C(CC[6a]C[6]O)(CCO)(H)2	C(CCO)(COO)(H)	121.2235	0.525	2	121.2235	0.276	2	121.2235	0.276	2	121.2316	18.457	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:2:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:C-2:	C(CCHH)(CCC)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6a]C)(CCC)(CC)	C(CCHH)(CCC)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6a]C)(CCC)(CC)	116.8820	0.000	1	116.8820	0.000	1	116.8820	0.000	1	119.1883	39.113	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:2:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:O-2:	C(CCHH)(CCC)(CCO)	C(CH3)(CCC)(H)2	C(CC[6a]2)(CCC)(OB)	C(CCHH)(CCC)(CCO)	C(CH3)(CCC)(H)2	C(CC[6a]2)(CCC)(OB)	114.4150	0.000	1	114.4150	0.000	1	114.4150	0.000	1	119.1883	39.113	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:2:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:O-2:	C(CCHH)(NNiO)(CCO)	C(CH3)(CCN)(H)2	C(CCH)(CCN)(ONi)	C(CCHH)(NNiO)(CCO)	C(CH3)(CCN)(H)2	C(CCH)(CCN)(ONi)	126.2680	0.000	1	126.2680	0.000	1	126.2680	0.000	1	119.1883	39.113	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(COO)2	C(CCHH)(CCC)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(COO)2	121.4290	0.000	1	121.4290	0.000	1	117.6200	29.017	2	119.5447	9.839	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(CCH)	C(CH3)(CCC)(H)2	C(CC[6a]O)(CCC)(CCH)	C(CCHH)(CCC)(CCH)	C(CH3)(CCC)(H)2	C(CC[6a]O)(CCC)(CCH)	113.8110	0.000	1	113.8110	0.000	1	117.6200	29.017	2	119.5447	9.839	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:N-3:N-3:	C(CCHH)(CNN)(COO)	C(CC[6a]HS)(CCC)(H)2	C(CCC)(NCH)(NHH)	C(CCHH)(CNN)(COO)	C(CC[6a]HS)(CCC)(H)2	C(CCC)(NCH)(NHH)	118.9410	0.000	1	118.9410	0.000	1	118.9410	0.000	1	119.5447	9.839	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:3:	C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CCC)(NHH)	C(CH3)(CCN)(H)2	C(CCN)(CCO)(COO)	C(CCHH)(CCC)(NHH)	C(CH3)(CCN)(H)2	C(CCN)(CCO)(COO)	122.7950	0.000	1	122.7950	0.000	1	122.7950	0.000	1	119.5447	9.839	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:3:3:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(NPdH)(CCC)	C(CH3)(CCN)(H)2	C(CCN)(COO)2	C(CCHH)(NPdH)(CCC)	C(CH3)(CCN)(H)2	C(CCN)(COO)2	120.1460	1.056	2	120.1460	1.116	2	120.1460	1.116	2	119.5447	9.839	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:4:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	B-3:C-4:C-3:	C(CCHH)(CBC)(CCC)	C(CH3)(CCC)(H)2	C(BC[6a]O)(CCHH)(CCC)	C(CCHH)(CBC)(CCC)	C(CH3)(CCC)(H)2	C(BC[6a]O)(CCHH)(CCC)	122.9410	0.000	1	122.9410	0.000	1	122.9410	0.000	1	123.5641	5.716	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:4:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-3:C-4:C-3:	C(CCHH)(CCC)(CHO)	C(CC[6]HO)(CCC)(H)2	C(CC[6]O)(CH3)(CCC)	C(CCHH)(CCC)(CHO)	C(CC[6]HO)(CCC)(H)2	C(CC[6]O)(CH3)(CCC)	122.0310	0.721	2	122.0310	0.520	2	122.0310	0.520	2	123.5641	5.716	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:4:3:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C(CCHH)(NCoC)(CCN)	C(CH3)(CCN)(H)2	C(NCoO)(CH3)(CCN)	C(CCHH)(NCoC)(CCN)	C(CH3)(CCN)(H)2	C(NCoO)(CH3)(CCN)	122.2585	0.429	2	122.2585	0.184	2	124.3020	7.920	5	123.5641	5.716	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:4:3:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C(CCHH)(NCoO)(CCN)	C(CH3)(CCN)(H)2	C(NCoC)(CH3)(CCN)	C(CCHH)(NCoO)(CCN)	C(CH3)(CCN)(H)2	C(NCoC)(CH3)(CCN)	127.3660	0.450	2	127.3660	0.202	2	124.3020	7.920	5	123.5641	5.716	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	3:4:3:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C(CCHH)(NCuN)(CCN)	C(CH3)(CCN)(H)2	C(NCuN)(CH3)(CCN)	C(CCHH)(NCuN)(CCN)	C(CH3)(CCN)(H)2	C(NCuN)(CH3)(CCN)	122.2610	0.000	1	122.2610	0.000	1	124.3020	7.920	5	123.5641	5.716	8	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCC)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCC)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	123.5000	0.000	1	123.5000	0.000	1	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(CCO)	C(CC[5]CH)(CCC)(H)2	C(CH3)(CCC)(H)	C(CCHH)(CCH)(CCO)	C(CC[5]CH)(CCC)(H)2	C(CH3)(CCC)(H)	122.9150	0.000	2	122.9150	0.000	2	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(CHO)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(CHO)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	127.1060	0.571	3	127.1060	0.326	3	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(CHO)	C(CC[5]HO)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(CHO)	C(CC[5]HO)(CCC)(H)2	C(CCHH)(CCC)(H)	124.9530	0.000	1	124.9530	0.000	1	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CBrCH)(CCC)(H)	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CBrCH)(CCC)(H)	125.0360	0.000	1	125.0360	0.000	1	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCCH)(CCC)(H)	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCCH)(CCC)(H)	119.0270	0.000	1	119.0270	0.000	1	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	121.4215	0.497	2	121.4215	0.247	2	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CC[6a]2C)(CCC)(H)	C(CCHH)(CCH)(COO)	C(CCHH)(CCC)(H)2	C(CC[6a]2C)(CCC)(H)	118.9640	0.000	1	118.9640	0.000	1	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(COO)	C(CCHO)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(COO)	C(CCHO)(CCC)(H)2	C(CCHH)(CCC)(H)	125.3710	0.000	1	125.3710	0.000	1	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	123.7540	0.000	1	123.7540	0.000	1	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CCH)2	C(CCHH)(CCC)(H)2	C(CCHO)(CCC)(H)	121.0370	0.669	2	121.0370	0.447	2	123.2919	7.316	16	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCC)(CCO)	C(CCoCC)(CCC)(H)2	C(CCoCC)(CCC)(O)	C(CCHH)(CCC)(CCO)	C(CCoCC)(CCC)(H)2	C(CCoCC)(CCC)(O)	114.8100	0.000	1	114.8100	0.000	1	117.8913	7.121	3	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CCHH)(CCH)(CCO)	C(CC[5]CH)(CCC)(H)2	C(CCHH)(CCC)(O)	C(CCHH)(CCH)(CCO)	C(CC[5]CH)(CCC)(H)2	C(CCHH)(CCC)(O)	119.4320	0.000	2	119.4320	0.000	2	117.8913	7.121	3	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[5,5,6]HH)(CCC)(CCO)	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	C(CCHH)(CCC)(O)	C(CC[5,5,6]HH)(CCC)(CCO)	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	C(CCHH)(CCC)(O)	115.4400	0.000	1	115.4400	0.000	1	115.9507	0.198	3	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:O-1:	C(CC[5,5,6]HH)(CCC)(CCO)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	C(CCHH)(CCC)(O)	C(CC[5,5,6]HH)(CCC)(CCO)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	C(CCHH)(CCC)(O)	116.2060	0.072	2	116.2060	0.005	2	115.9507	0.198	3	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CCC)(CCH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	C(CC[5]HH)(CCC)(CCH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	119.7060	0.000	1	119.7060	0.000	1	119.7060	0.000	1	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[5]HH)(CC[6]H)(CHO)	C(C[5]C[5]2H)(CCC)(H)2	C(C[6]C[3,6]C[6]H)(CCC)(H)	C(CC[5]HH)(CC[6]H)(CHO)	C(C[5]C[5]2H)(CCC)(H)2	C(C[6]C[3,6]C[6]H)(CCC)(H)	127.5380	0.000	1	127.5380	0.000	1	127.5380	0.000	1	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(NOO)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(H)	C(CCHH)(CCH)(NOO)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(H)	126.2900	0.000	1	126.2900	0.000	1	126.2900	0.000	1	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:O-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(OCa2)(CCH)	C(CH3)(CCO)(H)2	C(CH3)(CCO)(H)	C(CCHH)(OCa2)(CCH)	C(CH3)(CCO)(H)2	C(CH3)(CCO)(H)	123.4050	0.000	1	123.4050	0.000	1	123.4050	0.000	1	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:1:	C-4:Se-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:F-1:	C(CCHH)(SeCC)(CCF)	C(CCHH)(CSeC)(H)2	C(CCHH)(CSeC)(F)	C(CCHH)(SeCC)(CCF)	C(CCHH)(CSeC)(H)2	C(CCHH)(CSeC)(F)	124.3340	0.000	1	124.3340	0.000	1	124.3340	0.000	1	122.0544	14.353	27	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:2:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)2	C(CCHH)(CCC)(H)2	C(CH3)(CCC)(OCu)	C(CCHH)(CCO)2	C(CCHH)(CCC)(H)2	C(CH3)(CCC)(OCu)	119.4020	0.074	2	119.4020	0.005	2	118.9813	0.897	14	119.2671	1.409	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:2:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)2	C(CCHH)(CCC)(H)2	C(CH3)(CCC)(ONi)	C(CCHH)(CCO)2	C(CCHH)(CCC)(H)2	C(CH3)(CCC)(ONi)	119.5590	0.404	4	119.5590	0.163	4	118.9813	0.897	14	119.2671	1.409	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:2:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CCHH)(CCO)2	C(CCHH)(CCC)(H)2	C(CH3)(CCC)(OPd)	C(CCHH)(CCO)2	C(CCHH)(CCC)(H)2	C(CH3)(CCC)(OPd)	118.5872	1.084	8	118.5872	1.176	8	118.9813	0.897	14	119.2671	1.409	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:2:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-2:	C(CC[5]HH)(CCO)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(CH3)(CCC)(OC)	C(CC[5]HH)(CCO)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C(CH3)(CCC)(OC)	121.2675	0.576	2	121.2675	0.332	2	121.2675	0.332	2	119.2671	1.409	16	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CAlC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CAlC)(CCC)	C(CCHH)(CAlC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CAlC)(CCC)	118.0777	0.392	6	118.0777	0.153	6	117.7989	5.775	20	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CBC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CCC)2	C(CCHH)(CBC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CCC)2	115.4000	0.000	1	115.4000	0.000	1	117.7989	5.775	20	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(CCO)	C(CH3)(CCC)(H)2	C(CCHH)(CCC)2	C(CCHH)(CCC)(CCO)	C(CH3)(CCC)(H)2	C(CCHH)(CCC)2	124.8610	0.000	1	124.8610	0.000	1	117.7989	5.775	20	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)2	C(CC[6a]CH)(CCC)(H)2	C(CCHH)(CCC)2	C(CCHH)(CCC)2	C(CC[6a]CH)(CCC)(H)2	C(CCHH)(CCC)2	113.4050	0.000	1	113.4050	0.000	1	117.7989	5.775	20	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)2	C(CH3)(CCC)(H)2	C(CCHH)(CBC)(CCC)	C(CCHH)(CCC)2	C(CH3)(CCC)(H)2	C(CCHH)(CBC)(CCC)	116.0940	0.000	1	116.0940	0.000	1	117.7989	5.775	20	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)2	C(CH3)(CCC)(H)2	C(CCHH)(CCC)(CCO)	C(CCHH)(CCC)2	C(CH3)(CCC)(H)2	C(CCHH)(CCC)(CCO)	121.4390	0.000	1	121.4390	0.000	1	117.7989	5.775	20	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CSnC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CSnC)(CCC)	C(CCHH)(CSnC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CSnC)(CCC)	118.2540	0.538	6	118.2540	0.290	6	117.7989	5.775	20	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CZnC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CZnC)(CCC)	C(CCHH)(CZnC)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CZnC)(CCC)	115.5967	0.276	3	115.5967	0.076	3	117.7989	5.775	20	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C(CCHH)(CCN)(COO)	C(CHNO)(CCC)(H)2	C(CCHH)(CCC)(NCH)	C(CCHH)(CCN)(COO)	C(CHNO)(CCC)(H)2	C(CCHH)(CCC)(NCH)	120.4990	0.000	1	120.4990	0.000	1	120.3675	0.035	2	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:N-3:	C(CCHH)(CCN)(COO)	C(CN[5]HN)(CCC)(H)2	C(CCHH)(CCC)(NCH)	C(CCHH)(CCN)(COO)	C(CN[5]HN)(CCC)(H)2	C(CCHH)(CCC)(NCH)	120.2360	0.000	1	120.2360	0.000	1	120.3675	0.035	2	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CC[5]HH)(CCC)(CCH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CH3)(CCC)(CHH)	C(CC[5]HH)(CCC)(CCH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CH3)(CCC)(CHH)	118.9020	0.000	1	118.9020	0.000	1	118.9020	0.000	1	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	Si-4:C-3:C-3:	C(CC[5]HH)(CSiTi)(CSiC)	C(C[5]C[5]2Ti)(CCC)(H)2	C(SiC3)(CCC)(CHH)	C(CC[5]HH)(CSiTi)(CSiC)	C(C[5]C[5]2Ti)(CCC)(H)2	C(SiC3)(CCC)(CHH)	111.8860	0.000	1	111.8860	0.000	1	111.8860	0.000	1	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CCHH)(CCC)(NCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(COO)	C(CCHH)(CCC)(NCH)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(COO)	127.1475	0.233	2	127.1475	0.054	2	127.1475	0.054	2	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C(CCHH)(NCuN)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(NCuN)(CCN)	C(CCHH)(NCuN)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(NCuN)(CCN)	123.3980	0.588	2	123.3980	0.346	2	124.3494	1.998	25	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C(CCHH)(NFeO)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(NFeO)(CCN)	C(CCHH)(NFeO)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(NFeO)(CCN)	125.2297	0.769	9	125.2297	0.591	9	124.3494	1.998	25	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C(CCHH)(NNiC)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(NNiO)(CCN)	C(CCHH)(NNiC)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(NNiO)(CCN)	120.2960	0.000	1	120.2960	0.000	1	124.3494	1.998	25	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C(CCHH)(NNiO)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(NNiC)(CCN)	C(CCHH)(NNiO)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(NNiC)(CCN)	127.5900	0.000	1	127.5900	0.000	1	124.3494	1.998	25	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C(CCHH)(NNiO)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(NNiO)(CCN)	C(CCHH)(NNiO)(CCN)	C(CH3)(CCN)(H)2	C(CCHH)(NNiO)(CCN)	124.1104	0.540	10	124.1104	0.292	10	124.3494	1.998	25	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:3:3:	C-4:N-3:C-3:	C-4:C-3:H-1:H-1:	C-4:N-3:C-3:	C(CCHH)(NPtO)(CCN)	C(CCHH)(CCN)(H)2	C(CCHH)(NPtO)(CCN)	C(CCHH)(NPtO)(CCN)	C(CCHH)(CCN)(H)2	C(CCHH)(NPtO)(CCN)	122.9405	0.047	2	122.9405	0.002	2	124.3494	1.998	25	121.3830	15.990	51	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:4:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CAlC)(CCC)	C(CH3)(CCC)(H)2	C(CAl2C)(CCHH)(CCC)	C(CCHH)(CAlC)(CCC)	C(CH3)(CCC)(H)2	C(CAl2C)(CCHH)(CCC)	118.3650	0.000	1	118.3650	0.000	1	122.9560	11.719	4	122.9233	6.195	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:4:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)(CCO)	C(CCoCC)(CCC)(H)2	C(CH3)2(CCC)	C(CCHH)(CCC)(CCO)	C(CCoCC)(CCC)(H)2	C(CH3)2(CCC)	122.6240	0.000	1	122.6240	0.000	1	122.9560	11.719	4	122.9233	6.195	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:4:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CCC)2	C(CC[6a]CH)(CCC)(H)2	C(CH3)2(CCC)	C(CCHH)(CCC)2	C(CC[6a]CH)(CCC)(H)2	C(CH3)2(CCC)	124.4550	0.000	1	124.4550	0.000	1	122.9560	11.719	4	122.9233	6.195	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:4:3:	C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CFeO)(CCC)	C(CH3)(CCC)(H)2	C(CFe2S)(CCHH)(CCC)	C(CCHH)(CFeO)(CCC)	C(CH3)(CCC)(H)2	C(CFe2S)(CCHH)(CCC)	126.3800	0.000	1	126.3800	0.000	1	122.9560	11.719	4	122.9233	6.195	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:4:3:	C-4:C-3:C-3:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5,5,6]HH)(CCC)(CCO)	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	C(CH3)2(CCC)	C(CC[5,5,6]HH)(CCC)(CCO)	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	C(CH3)2(CCC)	122.0230	0.000	1	122.0230	0.000	1	122.8797	1.002	3	122.9233	6.195	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:1:1:	4:4:3:	C-4:C-3:C-3:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5,5,6]HH)(CCC)(CCO)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	C(CH3)2(CCC)	C(CC[5,5,6]HH)(CCC)(CCO)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	C(CH3)2(CCC)	123.3080	0.950	2	123.3080	0.903	2	122.8797	1.002	3	122.9233	6.195	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:2:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CCH)(CHH)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(H)2	C(CCHO)(CCH)(CHH)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(H)2	121.6190	0.000	1	121.6190	0.000	1	121.6190	0.000	1	123.5103	2.688	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:2:1:	3:1:1:	C-4:C-3:C-3:	C[5]-4:C-3:C-2:H-1:	C-3:H-1:H-1:	C(CC[5]CH)(CHH)(COO)	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C(CCC)(H)2	C(CC[5]CH)(CHH)(COO)	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C(CCC)(H)2	124.3850	0.000	1	124.3850	0.000	1	124.3850	0.000	1	123.5103	2.688	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:2:1:	3:1:1:	C-4:C-3:N-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHH)(NOO)	C(CCCH)(CCN)(OSi)(H)	C(CCN)(H)2	C(CCHO)(CHH)(NOO)	C(CCCH)(CCN)(OSi)(H)	C(CCN)(H)2	124.5270	0.000	1	124.5270	0.000	1	124.5270	0.000	1	123.5103	2.688	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:2:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:O-2:H-1:	C-3:O-2:O-1:	C(CCHO)(CCH)(COO)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(OH)(O)	C(CCHO)(CCH)(COO)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(OH)(O)	117.8375	0.094	2	117.8375	0.009	2	117.8375	0.009	2	116.8867	2.717	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:2:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C-3:C-2:H-1:	C-3:O-2:O-1:	C(CC[5]CH)(CHH)(COO)	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C(CCC)(OC)(O)	C(CC[5]CH)(CHH)(COO)	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C(CCC)(OC)(O)	114.9850	0.000	1	114.9850	0.000	1	114.9850	0.000	1	116.8867	2.717	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:2:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CCH)(CHH)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(CHH)(H)	C(CCHO)(CCH)(CHH)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(CHH)(H)	119.0800	0.000	1	119.0800	0.000	1	119.0800	0.000	1	119.0800	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:2:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(COO)	C(CC[6]HH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(COO)	C(CC[6]HH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	119.2375	0.220	2	119.2375	0.048	2	119.2375	0.048	2	119.2375	0.048	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(CHO)	C(CCHH)(CCC)(COO)(H)	C(CCC)(H)2	C(CCCH)(CHH)(CHO)	C(CCHH)(CCC)(COO)(H)	C(CCC)(H)2	124.6920	0.000	1	124.6920	0.000	1	124.6920	0.000	1	124.7473	5.443	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-3:C-3:H-1:	C-3:H-1:O-1:	C(CCCH)(CHH)(CHO)	C(CCHH)(CCC)(COO)(H)	C(CCC)(H)(O)	C(CCCH)(CHH)(CHO)	C(CCHH)(CCC)(COO)(H)	C(CCC)(H)(O)	118.0610	0.000	1	118.0610	0.000	1	118.0610	0.000	1	124.7473	5.443	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	124.2900	0.000	1	124.2900	0.000	1	125.2861	1.122	9	124.7473	5.443	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	123.7990	0.000	1	123.7990	0.000	1	125.2861	1.122	9	124.7473	5.443	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	126.4925	0.062	2	126.4925	0.004	2	125.2861	1.122	9	124.7473	5.443	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	125.6153	0.584	3	125.6153	0.341	3	125.2861	1.122	9	124.7473	5.443	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	123.9820	0.000	1	123.9820	0.000	1	125.2861	1.122	9	124.7473	5.443	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	125.6730	0.000	1	125.6730	0.000	1	125.2861	1.122	9	124.7473	5.443	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:1:1:	C-4:C-3:C-3:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]C[6]H)(CHH)(COO)	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	C(CC[6a]C[6]H)(CHH)(COO)	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(H)2	126.6390	0.000	1	126.6390	0.000	1	126.6390	0.000	1	124.7473	5.443	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:C-3:H-1:	C-3:O-2:O-1:	C(CCCH)(CCH)(COO)	C(CC[6a]CH)(CCC)(COO)(H)	C(CCC)(OC)(O)	C(CCCH)(CCH)(COO)	C(CC[6a]CH)(CCC)(COO)(H)	C(CCC)(OC)(O)	119.1360	0.000	1	119.1360	0.000	1	119.3707	8.469	3	116.5549	9.880	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:C-3:H-1:	C-3:O-2:O-1:	C(CCCH)(CIrC)(COO)	C(CCHH)(CCC)(COO)(H)	C(CCC)(OC)(O)	C(CCCH)(CIrC)(COO)	C(CCHH)(CCC)(COO)(H)	C(CCC)(OC)(O)	116.5850	0.000	1	116.5850	0.000	1	119.3707	8.469	3	116.5549	9.880	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-3:C-3:H-1:	C-3:O-2:O-1:	C(CCCH)(CIrC)(COO)	C(CCHH)(CIrC)(CCC)(H)	C(CCC)(OC)(O)	C(CCCH)(CIrC)(COO)	C(CCHH)(CIrC)(CCC)(H)	C(CCC)(OC)(O)	122.3910	0.000	1	122.3910	0.000	1	119.3707	8.469	3	116.5549	9.880	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[5]CH)(CHN)(COO)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C(CCC)(OC)(O)	C(CC[5]CH)(CHN)(COO)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C(CCC)(OC)(O)	122.8090	0.000	1	122.8090	0.000	1	122.8090	0.000	1	116.5549	9.880	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	114.9850	2.411	2	114.9850	5.814	2	114.8247	1.465	7	116.5549	9.880	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	115.2880	0.504	3	115.2880	0.254	3	114.8247	1.465	7	116.5549	9.880	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	114.3620	0.000	1	114.3620	0.000	1	114.8247	1.465	7	116.5549	9.880	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	113.5770	0.000	1	113.5770	0.000	1	114.8247	1.465	7	116.5549	9.880	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]C[6]H)(CC[6]H)(COO)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]C[6]H)(CC[6]H)(COO)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	116.9380	0.000	1	116.9380	0.000	1	115.2600	5.631	2	116.5549	9.880	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:2:1:	C-4:C-3:C-3:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:O-2:O-1:	C(CC[6a]C[6]H)(CHH)(COO)	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	C(CC[6a]C[6]H)(CHH)(COO)	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(OC)(O)	113.5820	0.000	1	113.5820	0.000	1	115.2600	5.631	2	116.5549	9.880	13	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	3:3:1:	C-4:C-3:C-3:	C[5]-4:C-3:C-3:H-1:	C-3:N-3:H-1:	C(CC[5]CH)(CHN)(COO)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C(CCC)(NCH)(H)	C(CC[5]CH)(CHN)(COO)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C(CCC)(NCH)(H)	118.5800	0.000	1	118.5800	0.000	1	118.5800	0.000	1	118.5800	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(COO)	C(CC[6a]CH)(CCC)(COO)(H)	C(CHHN)(CCC)(H)	C(CCCH)(CCH)(COO)	C(CC[6a]CH)(CCC)(COO)(H)	C(CHHN)(CCC)(H)	125.2330	0.000	1	125.2330	0.000	1	125.0730	0.051	2	121.0932	35.081	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(COO)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CN[5]HH)(CCC)(H)	C(CCCH)(CCH)(COO)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CN[5]HH)(CCC)(H)	124.9130	0.000	1	124.9130	0.000	1	125.0730	0.051	2	121.0932	35.081	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:O-1:	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CH3)(CCC)(O)	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CH3)(CCC)(O)	114.2960	0.000	1	114.2960	0.000	1	114.6265	0.218	2	121.0932	35.081	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:O-1:	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCC)(H)	C(CH3)(CCC)(O)	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCC)(H)	C(CH3)(CCC)(O)	114.9570	0.000	1	114.9570	0.000	1	114.6265	0.218	2	121.0932	35.081	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:3:3:1:	4:3:1:	C-4:C-3:C-3:	C[6]-4:C[6a]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C(CC[6a]C[6]H)(CC[6]H)(COO)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCC)(H)	C(C[6]C[6]2H)(CCC)(H)	C(CC[6a]C[6]H)(CC[6]H)(COO)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCC)(H)	C(C[6]C[6]2H)(CCC)(H)	126.0670	0.000	1	126.0670	0.000	1	126.0670	0.000	1	121.0932	35.081	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	2:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	O-2:C-3:O-1:	C(CCCH)(CHH)(COO)	C(CCCH)(CH3)(CCC)(H)	C(OC[5])(CCC)(O)	C(CCCH)(CHH)(COO)	C(CCCH)(CH3)(CCC)(H)	C(OC[5])(CCC)(O)	116.6470	0.044	2	116.6470	0.002	2	120.5417	9.246	6	120.5417	9.246	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	2:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	O-2:C-3:O-1:	C(CCCH)(CHH)(COO)	C(CC[5]HH)(CCHH)(CCC)(H)	C(OC[5])(CCC)(O)	C(CCCH)(CHH)(COO)	C(CC[5]HH)(CCHH)(CCC)(H)	C(OC[5])(CCC)(O)	122.4890	0.490	4	122.4890	0.241	4	120.5417	9.246	6	120.5417	9.246	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CCH)(CHH)	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CCH)(CHH)	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(CCC)(H)2	120.6320	0.000	1	120.6320	0.000	1	123.6975	5.925	14	123.3547	7.264	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CCO)(CHH)	C(CHHO)(CH3)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CCO)(CHH)	C(CHHO)(CH3)(CCC)(H)	C(CCC)(H)2	124.2110	0.000	1	124.2110	0.000	1	123.6975	5.925	14	123.3547	7.264	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(CHO)	C(CC[5]CH)(CCCH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CHH)(CHO)	C(CC[5]CH)(CCCH)(CCC)(H)	C(CCC)(H)2	125.7870	0.000	1	125.7870	0.000	1	123.6975	5.925	14	123.3547	7.264	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(CNO)	C(CC[3]HO)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CHH)(CNO)	C(CC[3]HO)(CCHH)(CCC)(H)	C(CCC)(H)2	120.9200	0.000	1	120.9200	0.000	1	123.6975	5.925	14	123.3547	7.264	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(COO)	C(CCCH)(CH3)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CHH)(COO)	C(CCCH)(CH3)(CCC)(H)	C(CCC)(H)2	126.7940	1.520	2	126.7940	2.311	2	123.6975	5.925	14	123.3547	7.264	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(COO)	C(CCHH)2(CCC)(H)	C(CCC)(H)2	C(CCCH)(CHH)(COO)	C(CCHH)2(CCC)(H)	C(CCC)(H)2	125.2300	0.587	2	125.2300	0.344	2	123.6975	5.925	14	123.3547	7.264	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHH)(COO)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CHH)(COO)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	122.6945	2.131	6	122.6945	4.542	6	123.6975	5.925	14	123.3547	7.264	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:O-1:	C(CCCH)(CHH)(CHO)	C(CC[5]CH)(CCCH)(CCC)(H)	C(CCC)(H)(O)	C(CCCH)(CHH)(CHO)	C(CC[5]CH)(CCCH)(CCC)(H)	C(CCC)(H)(O)	118.5560	0.000	1	118.5560	0.000	1	118.5560	0.000	1	123.3547	7.264	15	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CCCH)(CHH)(COO)	C(CCHH)2(CCC)(H)	C(CCC)(OC)(O)	C(CCCH)(CHH)(COO)	C(CCHH)2(CCC)(H)	C(CCC)(OC)(O)	117.3305	0.322	2	117.3305	0.104	2	118.8943	7.673	7	118.8943	7.673	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CCCH)(CHH)(COO)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCC)(OH)(O)	C(CCCH)(CHH)(COO)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCC)(OH)(O)	117.0460	3.534	2	117.0460	12.490	2	118.8943	7.673	7	118.8943	7.673	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CCCH)(CIrC)(COO)	C(CIrCH)(CCHH)(CCC)(H)	C(CCC)(OC)(O)	C(CCCH)(CIrC)(COO)	C(CIrCH)(CCHH)(CCC)(H)	C(CCC)(OC)(O)	121.8890	1.756	2	121.8890	3.085	2	118.8943	7.673	7	118.8943	7.673	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:O-2:O-1:	C(CCCH)(CNiN)(COO)	C(CH3)2(CCC)(H)	C(CCC)(ONi)(O)	C(CCCH)(CNiN)(COO)	C(CH3)2(CCC)(H)	C(CCC)(ONi)(O)	119.7290	0.000	1	119.7290	0.000	1	118.8943	7.673	7	118.8943	7.673	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:Br-1:	C(CCCH)(CBrC)(CCH)	C(CH3)2(CCC)(H)	C(CCC)(CCO)(Br)	C(CCCH)(CBrC)(CCH)	C(CH3)2(CCC)(H)	C(CCC)(CCO)(Br)	121.0240	0.000	1	121.0240	0.000	1	121.0240	0.000	1	117.4323	3.387	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CBrC)(CCH)	C(CH3)2(CCC)(H)	C(CCC)(CCH)(H)	C(CCCH)(CBrC)(CCH)	C(CH3)2(CCC)(H)	C(CCC)(CCH)(H)	114.5990	0.000	1	114.5990	0.000	1	116.9659	2.606	14	117.4323	3.387	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(CHH)	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(CCC)(CHH)(H)	C(CCCH)(CCH)(CHH)	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(CCC)(CHH)(H)	116.4970	0.000	1	116.4970	0.000	1	116.9659	2.606	14	117.4323	3.387	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)2	C(CH3)2(CCC)(H)	C(CCC)(CCH)(H)	C(CCCH)(CCH)2	C(CH3)2(CCC)(H)	C(CCC)(CCH)(H)	118.8585	0.615	4	118.8585	0.378	4	116.9659	2.606	14	117.4323	3.387	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)2	C(CH3)2(CCC)(H)	C(CCC)(CCO)(H)	C(CCCH)(CCH)2	C(CH3)2(CCC)(H)	C(CCC)(CCO)(H)	115.7725	0.444	4	115.7725	0.197	4	116.9659	2.606	14	117.4323	3.387	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)2	C(CH3)2(CCC)(H)	C(CC[5]H)(CCC)(H)	C(CCCH)(CCH)2	C(CH3)2(CCC)(H)	C(CC[5]H)(CCC)(H)	116.9755	1.451	4	116.9755	2.104	4	116.9659	2.606	14	117.4323	3.387	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-3:N-3:O-1:	C(CCCH)(CHH)(CNO)	C(CC[3]HO)(CCHH)(CCC)(H)	C(CCC)(NHH)(O)	C(CCCH)(CHH)(CNO)	C(CC[3]HO)(CCHH)(CCC)(H)	C(CCC)(NHH)(O)	118.7570	0.000	1	118.7570	0.000	1	118.7570	0.000	1	117.4323	3.387	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:N-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCH)(NCH)	C(CH3)2(CCN)(H)	C(CCN)(COO)(H)	C(CCCH)(CCH)(NCH)	C(CH3)2(CCN)(H)	C(CCN)(COO)(H)	119.0460	0.000	1	119.0460	0.000	1	119.0460	0.000	1	117.4323	3.387	17	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:O-1:	C(CCCH)(CCO)(CHH)	C(CHHO)(CH3)(CCC)(H)	C(CCHO)(CCC)(O)	C(CCCH)(CCO)(CHH)	C(CHHO)(CH3)(CCC)(H)	C(CCHO)(CCC)(O)	115.6170	0.000	1	115.6170	0.000	1	115.6170	0.000	1	115.6170	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:1:	4:4:3:	C-4:O-3:C-3:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(OZn2)(CCC)	C(CH3)2(CCO)(H)	C(CH3)2(CCO)	C(CCCH)(OZn2)(CCC)	C(CH3)2(CCO)(H)	C(CH3)2(CCO)	125.5662	1.227	4	125.5662	1.506	4	125.5662	1.506	4	125.5662	1.506	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:2:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CCCO)(CCH)(CHH)	C(CH3)2(CCC)(OH)	C(CCC)(H)2	C(CCCO)(CCH)(CHH)	C(CH3)2(CCC)(OH)	C(CCC)(H)2	121.9480	0.588	4	121.9480	0.346	4	121.9480	0.346	4	121.9480	0.346	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:2:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:O-2:	C-3:C-3:H-1:	C(CCCO)(CCH)(CHH)	C(CH3)2(CCC)(OH)	C(CSeC)(CCC)(H)	C(CCCO)(CCH)(CHH)	C(CH3)2(CCC)(OH)	C(CSeC)(CCC)(H)	113.2260	0.537	4	113.2260	0.288	4	113.2260	0.288	4	115.3600	22.986	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:2:	3:3:1:	C-4:C-3:N-3:	C-4:C-4:C-3:O-2:	C-3:C-3:Br-1:	C(CCCO)(CBrC)(NCC)	C(CH3)2(CCN)(OSi)	C(CCN)(CNN)(Br)	C(CCCO)(CBrC)(NCC)	C(CH3)2(CCN)(OSi)	C(CCN)(CNN)(Br)	123.8960	0.000	1	123.8960	0.000	1	123.8960	0.000	1	115.3600	22.986	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:3:	3:2:1:	C-4:C-3:C-3:	C-4:C-4:C-3:C-3:	C-3:N-2:H-1:	C(CC3)(CCH)(CHN)	C(CH3)2(CCC)(CHH)	C(CCC)(NC)(H)	C(CC3)(CCH)(CHN)	C(CH3)2(CCC)(CHH)	C(CCC)(NC)(H)	121.2660	0.000	1	121.2660	0.000	1	121.2660	0.000	1	121.2660	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:3:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-3:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(CHN)	C(CH3)2(CCC)(CHH)	C(CCC)(CCH)(H)	C(CC3)(CCH)(CHN)	C(CH3)2(CCC)(CHH)	C(CCC)(CCH)(H)	117.8910	0.000	1	117.8910	0.000	1	117.8910	0.000	1	117.8910	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:1:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CCH)(CHH)	C(CH3)3(CCC)	C(CCC)(H)2	C(CC3)(CCH)(CHH)	C(CH3)3(CCC)	C(CCC)(H)2	119.4227	3.157	3	119.4227	9.969	3	119.4227	9.969	3	119.4227	9.969	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:2:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:O-2:O-1:	C(CC3)(CCH)(COO)	C(CH3)3(CCC)	C(CCC)(OC)(O)	C(CC3)(CCH)(COO)	C(CH3)3(CCC)	C(CCC)(OC)(O)	115.6660	0.000	1	115.6660	0.000	1	115.2090	0.418	2	114.4603	1.890	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:2:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:O-2:O-1:	C(CC3)(CCH)(COO)	C(CH3)3(CCC)	C(CCC)(OH)(O)	C(CC3)(CCH)(COO)	C(CH3)3(CCC)	C(CCC)(OH)(O)	114.7520	0.000	1	114.7520	0.000	1	115.2090	0.418	2	114.4603	1.890	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:2:1:	C-4:C-3:N-3:	C-4:C-4:C-4:C-3:	C-3:O-2:O-1:	C(CC3)(COO)(NCH)	C(CH3)3(CCN)	C(CCN)(OC)(O)	C(CC3)(COO)(NCH)	C(CH3)3(CCN)	C(CCN)(OC)(O)	112.9630	0.000	1	112.9630	0.000	1	112.9630	0.000	1	114.4603	1.890	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(CCN)	C(CH3)3(CCC)	C(CCC)2(H)	C(CC3)(CCH)(CCN)	C(CH3)3(CCC)	C(CCC)2(H)	114.1830	0.000	1	114.1830	0.000	1	117.9347	8.888	19	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(CCO)	C(CH3)3(CCC)	C(CCC)2(H)	C(CC3)(CCH)(CCO)	C(CH3)3(CCC)	C(CCC)2(H)	122.5690	0.000	1	122.5690	0.000	1	117.9347	8.888	19	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(CHH)	C(CH3)3(CCC)	C(CCC)2(H)	C(CC3)(CCH)(CHH)	C(CH3)3(CCC)	C(CCC)2(H)	115.7643	0.634	3	115.7643	0.402	3	117.9347	8.888	19	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(CHN)	C(CH3)3(CCC)	C(CCC)(CCH)(H)	C(CC3)(CCH)(CHN)	C(CH3)3(CCC)	C(CCC)(CCH)(H)	114.8650	0.000	1	114.8650	0.000	1	117.9347	8.888	19	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(COO)	C(CH3)3(CCC)	C(CCC)2(H)	C(CC3)(CCH)(COO)	C(CH3)3(CCC)	C(CCC)2(H)	125.6230	0.000	1	125.6230	0.000	1	117.9347	8.888	19	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)2	C(CH3)3(CCC)	C(CCC)(COO)(H)	C(CC3)(CCH)2	C(CH3)3(CCC)	C(CCC)(COO)(H)	121.5560	0.000	1	121.5560	0.000	1	117.9347	8.888	19	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)2	C(CH3)3(CCC)	C(CCC)2(H)	C(CC3)(CCH)2	C(CH3)3(CCC)	C(CCC)2(H)	116.1990	0.000	1	116.1990	0.000	1	117.9347	8.888	19	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)2	C(CH3)3(CCC)	C(CC[5]H)(CCC)(H)	C(CC3)(CCH)2	C(CH3)3(CCC)	C(CC[5]H)(CCC)(H)	117.8472	1.659	10	117.8472	2.752	10	117.9347	8.888	19	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:O-1:	C(CC3)(CCH)(CCO)	C(CH3)3(CCC)	C(CC[6]C)(CCC)(O)	C(CC3)(CCH)(CCO)	C(CH3)3(CCC)	C(CC[6]C)(CCC)(O)	115.6870	0.000	1	115.6870	0.000	1	115.6870	0.000	1	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:N-3:H-1:	C(CC3)(CCH)(CHN)	C(CH3)3(CCC)	C(CCC)(NCC)(H)	C(CC3)(CCH)(CHN)	C(CH3)3(CCC)	C(CCC)(NCC)(H)	119.1930	0.000	1	119.1930	0.000	1	119.1930	0.000	1	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:N-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(NCC)	C(CH3)3(CCN)	C(CC[6a]O)(CCN)(H)	C(CC3)(CCH)(NCC)	C(CH3)3(CCN)	C(CC[6a]O)(CCN)(H)	122.1150	0.000	1	122.1150	0.000	1	122.3030	0.071	2	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:1:	C-4:C-3:N-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(NHH)	C(CH3)3(CCN)	C(CN[6]N)(CCN)(H)	C(CC3)(CCH)(NHH)	C(CH3)3(CCN)	C(CN[6]N)(CCN)(H)	122.4910	0.000	1	122.4910	0.000	1	122.3030	0.071	2	118.2716	9.193	23	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	3:3:3:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:N-3:	C(CC3)(CCH)(CCN)	C(CH3)3(CCC)	C(CCC)(CCO)(NOO)	C(CC3)(CCH)(CCN)	C(CH3)3(CCC)	C(CCC)(CCO)(NOO)	126.6000	0.000	1	126.6000	0.000	1	126.6000	0.000	1	126.6000	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	4:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)(CCH)(COO)	C(CH3)3(CCC)	C(CC3)(CCC)(H)	C(CC3)(CCH)(COO)	C(CH3)3(CCC)	C(CC3)(CCC)(H)	133.7220	0.000	1	133.7220	0.000	1	133.7220	0.000	1	121.3757	81.051	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	4:3:1:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-4:C-3:O-1:	C(CC3)(CCC)(CCO)	C(CH3)3(CCC)	C(CH3)(CCC)(O)	C(CC3)(CCC)(CCO)	C(CH3)3(CCC)	C(CH3)(CCC)(O)	112.1130	0.000	1	112.1130	0.000	1	112.1130	0.000	1	121.3757	81.051	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	4:3:1:	C-4:C-3:N-3:	C-4:C-4:C-4:C-3:	P-4:C-3:H-1:	C(CC3)(CHP)(NHN)	C(CH3)3(CCN)	C(PC[6a]2Pd)(CCN)(H)	C(CC3)(CHP)(NHN)	C(CH3)3(CCN)	C(PC[6a]2Pd)(CCN)(H)	119.8340	0.414	2	119.8340	0.172	2	119.8340	0.172	2	121.3757	81.051	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:3:	4:4:4:3:	4:3:3:	C-4:C-3:C-3:	C-4:C-4:C-4:C-3:	C-4:C-3:C-3:	C(CC3)(CCC)(CCO)	C(CH3)3(CCC)	C(CC3)(CCC)(CCO)	C(CC3)(CCC)(CCO)	C(CH3)3(CCC)	C(CC3)(CCC)(CCO)	127.0650	0.000	1	127.0650	0.000	1	127.0650	0.000	1	127.0650	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:1:1:	B[5,5]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:Br-1:H-1:	C(B[5,5]N[5,5]O[5]2)(CBrH)(CH3)	C(CB[5,5]C)(H)3	C(CB[5,5]C)(Br)(H)	C(B[5,5]N[5,5]O[5]2)(CBrH)(CH3)	C(CB[5,5]C)(H)3	C(CB[5,5]C)(Br)(H)	122.9750	0.000	1	122.9750	0.000	1	122.9750	0.000	1	122.8632	7.209	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:1:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:Br-1:H-1:	C(CCHH)(CBrH)(CH3)	C(CCC)(H)3	C(CCC)(Br)(H)	C(CCHH)(CBrH)(CH3)	C(CCC)(H)3	C(CCC)(Br)(H)	124.8680	0.000	1	124.8680	0.000	1	124.7220	0.043	2	122.8632	7.209	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:1:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:Br-1:H-1:	C(CN[6]HH)(CBrH)(CH3)	C(CCC)(H)3	C(CCC)(Br)(H)	C(CN[6]HH)(CBrH)(CH3)	C(CCC)(H)3	C(CCC)(Br)(H)	124.5760	0.000	1	124.5760	0.000	1	124.7220	0.043	2	122.8632	7.209	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:1:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C-3:Cl-1:H-1:	C(CClCH)(CClH)(CH3)	C(CCC)(H)3	C(CCC)(Cl)(H)	C(CClCH)(CClH)(CH3)	C(CCC)(H)3	C(CCC)(Cl)(H)	119.0340	0.000	1	119.0340	0.000	1	119.0340	0.000	1	122.8632	7.209	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5]HH)(CC[5a]H)(CH3)	C(CCC)(H)3	C(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5]HH)(CC[5a]H)(CH3)	C(CCC)(H)3	C(C[5a]C[5a]O[5a])(CCC)(H)	120.4342	0.376	4	120.4342	0.141	4	120.4342	0.141	4	121.3518	9.970	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HN)(CC[6a]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5]HN)(CC[6a]H)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(CCC)(H)	125.3000	0.000	1	125.3000	0.000	1	125.3000	0.000	1	121.3518	9.970	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:1:	C[4]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]N[4]H)(CC[6a]H)(CH3)	C(CC[4]C)(H)3	C(C[6a]C[6a]2)(CC[4]C)(H)	C(C[4]C[4]N[4]H)(CC[6a]H)(CH3)	C(CC[4]C)(H)3	C(C[6a]C[6a]2)(CC[4]C)(H)	120.0370	0.000	1	120.0370	0.000	1	120.0370	0.000	1	121.3518	9.970	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:1:	C[5]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CC[6a]H)(CH3)	C(CC[5]C)(H)3	C(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5,6]C[5]H)(CC[6a]H)(CH3)	C(CC[5]C)(H)3	C(C[6a]C[6a]2)(CC[5]C)(H)	123.9300	0.000	1	123.9300	0.000	1	123.1830	1.726	3	121.3518	9.970	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:1:	C[5]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2H)(CC[6a]H)(CH3)	C(CC[5]C)(H)3	C(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2H)(CC[6a]H)(CH3)	C(CC[5]C)(H)3	C(C[6a]C[6a]2)(CC[5]C)(H)	121.6660	0.000	1	121.6660	0.000	1	123.1830	1.726	3	121.3518	9.970	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:1:	C[5]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[6a]C[5]N[5])(CC[6a]H)(CH3)	C(CC[5]C)(H)3	C(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[6a]C[5]N[5])(CC[6a]H)(CH3)	C(CC[5]C)(H)3	C(C[6a]C[6a]2)(CC[5]C)(H)	123.9530	0.000	1	123.9530	0.000	1	123.1830	1.726	3	121.3518	9.970	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:1:	C[6]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:H-1:	C(C[6]N[6]2H)(CC[5a]H)(CH3)	C(CC[6]C)(H)3	C(C[5a]C[5a]O[5a])(CC[6]C)(H)	C(C[6]N[6]2H)(CC[5a]H)(CH3)	C(CC[6]C)(H)3	C(C[5a]C[5a]O[5a])(CC[6]C)(H)	124.3765	0.103	2	124.3765	0.011	2	124.3765	0.011	2	121.3518	9.970	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:1:	C[6]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(CC[6a]H)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2H)(CC[6a]H)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)(H)	123.0020	0.000	1	123.0020	0.000	1	123.0020	0.000	1	121.3518	9.970	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:1:	Ge-4:C-3:C-4:	C-3:F-1:F-1:F-1:	N[5]-3:C-3:H-1:	C(GeC[6a]3)(CN[5]H)(CF3)	C(CGeC)(F)3	C(N[5]C[5]2)(CGeC)(H)	C(GeC[6a]3)(CN[5]H)(CF3)	C(CGeC)(F)3	C(N[5]C[5]2)(CGeC)(H)	115.2735	0.251	2	115.2735	0.063	2	115.2735	0.063	2	121.3518	9.970	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:2:	S-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	C(SC[6a]OO)(CC[6a]O)(CH3)	C(CCS)(H)3	C(C[6a]C[6a]2)(CCS)(OC)	C(SC[6a]OO)(CC[6a]O)(CH3)	C(CCS)(H)3	C(C[6a]C[6a]2)(CCS)(OC)	123.7010	0.000	1	123.7010	0.000	1	123.7010	0.000	1	123.7010	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:3:	B-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:P-3:C-3:	C(BC[6a]2C)(CC[6a]P)(CH3)	C(CBC)(H)3	C(C[6a]C[6a]2)(PC[6a]2)(CBC)	C(BC[6a]2C)(CC[6a]P)(CH3)	C(CBC)(H)3	C(C[6a]C[6a]2)(PC[6a]2)(CBC)	119.5880	0.000	1	119.5880	0.000	1	119.5880	0.000	1	121.2126	3.332	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:3:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-3:	C(CC[6a]TiN)(CC[6a]N)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(NC[6a]Ti)(CCC)	C(CC[6a]TiN)(CC[6a]N)(CH3)	C(CCC)(H)3	C(C[6a]C[6a]2)(NC[6a]Ti)(CCC)	119.2760	0.000	1	119.2760	0.000	1	119.2760	0.000	1	121.2126	3.332	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:3:	C[6]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:C-3:	C(C[6]C[6]2H)(CC[6a]C)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)2	C(C[6]C[6]2H)(CC[6a]C)(CH3)	C(CC[6]C)(H)3	C(C[6a]C[6a]2)(CC[6]C)2	121.6090	0.000	1	121.6090	0.000	1	121.6090	0.000	1	121.2126	3.332	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:3:	P-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(PC[6]2Au)(CC[6a]2)(CH3)	C(CCP)(H)3	C(C[6a]C[6a]2)2(CCP)	C(PC[6]2Au)(CC[6a]2)(CH3)	C(CCP)(H)3	C(C[6a]C[6a]2)2(CCP)	121.8530	0.000	1	121.8530	0.000	1	122.7950	1.775	2	121.2126	3.332	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	3:3:3:	P-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(PC[6a]BC)(CC[6a]2)(CH3)	C(CCP)(H)3	C(C[6a]C[6a]2)2(CCP)	C(PC[6a]BC)(CC[6a]2)(CH3)	C(CCP)(H)3	C(C[6a]C[6a]2)2(CCP)	123.7370	0.000	1	123.7370	0.000	1	122.7950	1.775	2	121.2126	3.332	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	As-4:C-3:C-4:	C-3:H-1:H-1:H-1:	P[5]-4:C-3:H-1:	C(AsC[6a]2Mo)(CP[5]H)(CH3)	C(CAsC)(H)3	C(P[5]C[5,6a]2Mo)(CAsC)(H)	C(AsC[6a]2Mo)(CP[5]H)(CH3)	C(CAsC)(H)3	C(P[5]C[5,6a]2Mo)(CAsC)(H)	124.4440	0.000	1	124.4440	0.000	1	124.4440	0.000	1	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]HH)(CC[5]H)(CH3)	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]HH)(CC[5]H)(CH3)	C(CCC)(H)3	C(C[5]C[5]O[5]H)(CCC)(H)	124.0190	0.458	2	124.0190	0.210	2	122.1023	11.126	3	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[6a]CH)(CC[5]H)(CH3)	C(CCC)(H)3	C(C[5]C[5]N[5]C)(CCC)(H)	C(CC[6a]CH)(CC[5]H)(CH3)	C(CCC)(H)3	C(C[5]C[5]N[5]C)(CCC)(H)	118.2690	0.000	1	118.2690	0.000	1	122.1023	11.126	3	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[5]HH)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[3,6]C[6]H)(CCC)(H)	C(CC[5]HH)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[3,6]C[6]H)(CCC)(H)	124.8380	0.000	1	124.8380	0.000	1	121.6700	5.619	6	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[5]HH)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[6]2H)(CCC)(H)	C(CC[5]HH)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[6]2H)(CCC)(H)	121.5370	1.057	3	121.5370	1.116	3	121.6700	5.619	6	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[5]HH)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[6]O[6]H)(CCC)(H)	C(CC[5]HH)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[6]O[6]H)(CCC)(H)	122.7290	0.000	1	122.7290	0.000	1	121.6700	5.619	6	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[6]CC)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[6]2N)(CCC)(H)	C(CC[6]CC)(CC[6]H)(CH3)	C(CCC)(H)3	C(C[6]C[6]2N)(CCC)(H)	117.8420	0.000	1	117.8420	0.000	1	121.6700	5.619	6	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	C-4:C-3:C-4:	C-3:H-1:H-1:H-1:	Si-4:C-3:H-1:	C(CIrHH)(CSiH)(CH3)	C(CCC)(H)3	C(SiIrCC)(CCC)(H)	C(CIrHH)(CSiH)(CH3)	C(CCC)(H)3	C(SiIrCC)(CCC)(H)	123.1080	0.000	1	123.1080	0.000	1	123.1080	0.000	1	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	C[3]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	C(CC[3]C)(H)3	C(C[5]C[5]O[5]H)(CC[3]C)(H)	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	C(CC[3]C)(H)3	C(C[5]C[5]O[5]H)(CC[3]C)(H)	126.3615	0.100	2	126.3615	0.010	2	126.3615	0.010	2	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	C[5]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]H)(CH3)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CC[5]C)(H)	C(C[5]C[5,6]C[5]H)(CC[5]H)(CH3)	C(CC[5]C)(H)3	C(C[5]C[5]O[5]H)(CC[5]C)(H)	119.2830	0.000	1	119.2830	0.000	1	119.2830	0.000	1	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	C[6]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:H-1:	C(C[6]C[6]O[6]H)(CC[5]H)(CH3)	C(CC[6]C)(H)3	C(C[5]C[5]N[5]H)(CC[6]C)(H)	C(C[6]C[6]O[6]H)(CC[5]H)(CH3)	C(CC[6]C)(H)3	C(C[5]C[5]N[5]H)(CC[6]C)(H)	122.2230	0.000	1	122.2230	0.000	1	122.2230	0.000	1	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	P-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:O-1:	C(PC[6a]3)(CC[6]O)(CH3)	C(CCP)(H)3	C(C[6]C[6]2H)(CCP)(O)	C(PC[6a]3)(CC[6]O)(CH3)	C(CCP)(H)3	C(C[6]C[6]2H)(CCP)(O)	123.4440	0.000	1	123.4440	0.000	1	123.4440	0.000	1	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	P[4]-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(P[4]C[4,6a]C[4]Ru)(CC[6]H)(CH3)	C(CP[4]C)(H)3	C(C[6]C[6]2Ru)(CP[4]C)(H)	C(P[4]C[4,6a]C[4]Ru)(CC[6]H)(CH3)	C(CP[4]C)(H)3	C(C[6]C[6]2Ru)(CP[4]C)(H)	125.1670	0.000	1	125.1670	0.000	1	125.1670	0.000	1	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:1:1:1:	4:3:1:	Si-4:C-3:C-4:	C-3:H-1:H-1:H-1:	Si-4:C-3:H-1:	C(SiC3)(CSiH)(CH3)	C(CSiC)(H)3	C(SiC[5]CC)(CSiC)(H)	C(SiC3)(CSiH)(CH3)	C(CSiC)(H)3	C(SiC[5]CC)(CSiC)(H)	119.2400	0.000	1	119.2400	0.000	1	119.2400	0.000	1	122.5533	6.938	18	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:2:1:1:	3:3:1:	C-4:C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(CHHO)	C(CCC)(OH)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5]HH)(CC[6a]H)(CHHO)	C(CCC)(OH)(H)2	C(C[6a]C[6a]2)(CCC)(H)	121.2605	0.141	2	121.2605	0.020	2	121.2605	0.020	2	120.8250	0.579	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:2:1:1:	3:3:1:	P-4:C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:H-1:	C(PC[6a]2O)(CC[6a]H)(CHHO)	C(CCP)(OH)(H)2	C(C[6a]C[6a]2)(CCP)(H)	C(PC[6a]2O)(CC[6a]H)(CHHO)	C(CCP)(OH)(H)2	C(C[6a]C[6a]2)(CCP)(H)	119.9540	0.000	1	119.9540	0.000	1	119.9540	0.000	1	120.8250	0.579	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:2:1:1:	4:3:1:	C-4:C-3:C-4:	C-3:O-2:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[5]HH)(CC[6]H)(CHHO)	C(CCC)(OH)(H)2	C(C[6]C[3,6]C[6]H)(CCC)(H)	C(CC[5]HH)(CC[6]H)(CHHO)	C(CCC)(OH)(H)2	C(C[6]C[3,6]C[6]H)(CCC)(H)	120.9030	0.000	1	120.9030	0.000	1	120.9030	0.000	1	120.9030	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:3:1:1:	3:1:1:	C-4:C-3:C-4:	N[6]-3:C-3:H-1:H-1:	C-3:Br-1:H-1:	C(CN[6]HH)(CBrH)(CH3)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(Br)(H)	C(CN[6]HH)(CBrH)(CH3)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(Br)(H)	118.0870	0.000	1	118.0870	0.000	1	118.0870	0.000	1	118.0870	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[5]-3:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[5]2)(CCC)(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[5]2)(CCC)(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	122.1300	0.000	1	122.1300	0.000	1	122.1300	0.000	1	122.1300	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:3:1:1:	3:3:2:	S-4:C-3:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-2:	C(SC[6a]OO)(CC[6a]C)(CCHH)	C(CCS)(CNO)(H)2	C(C[6a]C[6a]2)(CCS)(CC)	C(SC[6a]OO)(CC[6a]C)(CCHH)	C(CCS)(CNO)(H)2	C(C[6a]C[6a]2)(CCS)(CC)	124.9250	0.436	4	124.9250	0.190	4	124.9250	0.190	4	124.9250	0.190	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:3:2:1:	3:3:1:	C-4:C-3:S-4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-3:I-1:	C(CC[6a]HO)(CC[6a]I)(SCOO)	C(C[6a]C[6a]2)(CCS)(OH)(H)	C(C[6a]C[6a]2)(CCS)(I)	C(CC[6a]HO)(CC[6a]I)(SCOO)	C(C[6a]C[6a]2)(CCS)(OH)(H)	C(C[6a]C[6a]2)(CCS)(I)	125.7430	0.000	1	125.7430	0.000	1	125.7430	0.000	1	125.7430	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:4:1:1:	3:3:1:	C[5]-4:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5,5]C[5]O)(CC[6a]H)(CCHH)	C(CC[5]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5,5]C[5]O)(CC[6a]H)(CCHH)	C(CC[5]C)(CCHH)(H)2	C(C[6a]C[6a]2)(CC[5]C)(H)	123.4020	0.000	1	123.4020	0.000	1	123.4020	0.000	1	123.4020	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:4:1:1:	3:3:3:	C[5]-4:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	C(CC[5]C)(CCHH)(H)2	C(C[6a]C[6a]2)2(CC[5]C)	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	C(CC[5]C)(CCHH)(H)2	C(C[6a]C[6a]2)2(CC[5]C)	120.8910	0.256	3	120.8910	0.065	3	121.3323	0.293	7	121.3323	0.293	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:4:1:1:	3:3:3:	C[5]-4:C-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	C(CC[5]C)(CH3)(H)2	C(C[6a]C[6a]2)2(CC[5]C)	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	C(CC[5]C)(CH3)(H)2	C(C[6a]C[6a]2)2(CC[5]C)	121.6633	0.448	4	121.6633	0.201	4	121.3323	0.293	7	121.3323	0.293	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	3:4:3:1:	4:3:1:	C-4:C-3:C-4:	C[6a]-3:C-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(CC[6a]CH)(CC[5]H)(CH3)	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(C[5]C[5]N[5]C)(CCC)(H)	C(CC[6a]CH)(CC[5]H)(CH3)	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(C[5]C[5]N[5]C)(CCC)(H)	128.6820	0.000	1	128.6820	0.000	1	128.6820	0.000	1	128.6820	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:	C-4:C-3:C-4:	C-4:C-3:Cl-1:H-1:	C-3:Cl-1:H-1:	C(CClCH)(CClH)(CH3)	C(CCHH)(CCC)(Cl)(H)	C(CCC)(Cl)(H)	C(CClCH)(CClH)(CH3)	C(CCHH)(CCC)(Cl)(H)	C(CCC)(Cl)(H)	122.2670	0.000	1	122.2670	0.000	1	122.2670	0.000	1	120.1060	9.340	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:	C-4:C-3:C-4:	C-4:C-3:H-1:H-1:	C-3:Br-1:H-1:	C(CCHH)(CBrH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(CCC)(Br)(H)	C(CCHH)(CBrH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(CCC)(Br)(H)	117.9450	0.000	1	117.9450	0.000	1	117.9450	0.000	1	120.1060	9.340	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	3:2:3:	S-4:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:Se-2:C-3:	C(SC[6a]OO)(CC[6a]Se)(CCHH)	C(CCHH)(CCS)(H)2	C(C[6a]C[6a]2)(SeC[6a])(CCS)	C(SC[6a]OO)(CC[6a]Se)(CCHH)	C(CCHH)(CCS)(H)2	C(C[6a]C[6a]2)(SeC[6a])(CCS)	126.0850	0.000	1	126.0850	0.000	1	126.0850	0.000	1	126.0850	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[3,5]O[5]H)(CCC)(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[3,5]O[5]H)(CCC)(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	125.1580	0.000	1	125.1580	0.000	1	125.0563	0.011	3	124.9108	0.653	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C-3:H-1:	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(C[5a]C[5a]O[5a])(CCC)(H)	125.0055	0.074	2	125.0055	0.006	2	125.0563	0.011	3	124.9108	0.653	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	3:3:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(CHHO)	C(C[5]C[5]N[5]H)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5]HH)(CC[6a]H)(CHHO)	C(C[5]C[5]N[5]H)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)	124.6925	1.559	2	124.6925	2.431	2	124.6925	2.431	2	124.9108	0.653	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	3:3:3:	C[5]-4:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	C(CC[5]HH)(CC[5]C)(H)2	C(C[6a]C[6a]2)2(CC[5]C)	C(C[5]C[5]2Fe)(CC[6a]2)(CCHH)	C(CC[5]HH)(CC[5]C)(H)2	C(C[6a]C[6a]2)2(CC[5]C)	122.6170	0.000	1	122.6170	0.000	1	122.6170	0.000	1	122.6170	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	3:4:3:	B-4:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:Si-4:C-3:	C(BC[6a]2C)(CC[6a]Si)(CCHH)	C(CHHP)(CBC)(H)2	C(C[6a]C[6a]2)(SiC3)(CBC)	C(BC[6a]2C)(CC[6a]Si)(CCHH)	C(CHHP)(CBC)(H)2	C(C[6a]C[6a]2)(SiC3)(CBC)	118.9880	0.000	1	118.9880	0.000	1	118.9880	0.000	1	118.9880	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	4:3:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-3:H-1:	C(CC[5]HH)(CC[5]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(C[5]C[5]O[5]H)(CCC)(H)	C(CC[5]HH)(CC[5]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(C[5]C[5]O[5]H)(CCC)(H)	121.4870	0.477	2	121.4870	0.227	2	121.4870	0.227	2	121.8083	10.660	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	4:3:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2H)(CCC)(H)2	C(C[6]C[6]2H)(CCC)(H)	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2H)(CCC)(H)2	C(C[6]C[6]2H)(CCC)(H)	122.6313	3.407	3	122.6313	11.605	3	121.9828	16.900	6	121.8083	10.660	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	4:3:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2O)(CCC)(H)2	C(C[6]C[3,6]C[6]H)(CCC)(H)	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2O)(CCC)(H)2	C(C[6]C[3,6]C[6]H)(CCC)(H)	115.7360	0.000	1	115.7360	0.000	1	121.9828	16.900	6	121.8083	10.660	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	4:3:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(C[6]C[6]O[6]H)(CCC)(H)	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(C[6]C[6]O[6]H)(CCC)(H)	121.7090	0.000	1	121.7090	0.000	1	121.9828	16.900	6	121.8083	10.660	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	4:3:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:	C(CC[5]HH)(CC[6]H)(CHHO)	C(C[5]C[5]2H)(CCC)(H)2	C(C[6]C[3,6]C[6]H)(CCC)(H)	C(CC[5]HH)(CC[6]H)(CHHO)	C(C[5]C[5]2H)(CCC)(H)2	C(C[6]C[3,6]C[6]H)(CCC)(H)	126.5580	0.000	1	126.5580	0.000	1	121.9828	16.900	6	121.8083	10.660	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:1:1:	4:3:1:	C[6]-4:C-3:C-4:	C-4:C-3:H-1:H-1:	C[3]-4:C-3:H-1:	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	C(CC[3]HH)(CC[6]C)(H)2	C(C[3]C[3]2H)(CC[6]C)(H)	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	C(CC[3]HH)(CC[6]C)(H)2	C(C[3]C[3]2H)(CC[6]C)(H)	121.4040	0.000	1	121.4040	0.000	1	121.4040	0.000	1	121.8083	10.660	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:3:3:1:	3:3:1:	C-4:C-3:C-4:	C[5]-4:C-3:N-3:H-1:	C[6a]-3:C-3:H-1:	C(CC[5]HN)(CC[6a]H)(CH3)	C(C[5]C[5]2H)(CCC)(NCH)(H)	C(C[6a]C[6a]2)(CCC)(H)	C(CC[5]HN)(CC[6a]H)(CH3)	C(C[5]C[5]2H)(CCC)(NCH)(H)	C(C[6a]C[6a]2)(CCC)(H)	117.8750	0.000	1	117.8750	0.000	1	117.8750	0.000	1	117.8750	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:4:4:3:	3:3:1:	N-4:C-3:C-4:	C-4:C-4:C-4:C-3:	N[5]-3:C-3:H-1:	C(NLi2Si)(CN[5]H)(CC3)	C(CH3)3(CCN)	C(N[5]C[5]N[5])(CCN)(H)	C(NLi2Si)(CN[5]H)(CC3)	C(CH3)3(CCN)	C(N[5]C[5]N[5])(CCN)(H)	117.5200	0.000	1	117.5200	0.000	1	117.5200	0.000	1	121.8396	14.933	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:4:4:3:	3:3:1:	P-4:C-3:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(PC[6]HO)(CC[6a]H)(CC3)	C(CH3)3(CCP)	C(C[6a]C[6a]2)(CCP)(H)	C(PC[6]HO)(CC[6a]H)(CC3)	C(CH3)3(CCP)	C(C[6a]C[6a]2)(CCP)(H)	122.4610	0.000	1	122.4610	0.000	1	122.9195	12.136	4	121.8396	14.933	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:4:4:3:	3:3:1:	P-4:C-3:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(PC[6]OP)(CC[6a]H)(CC3)	C(CH3)3(CCP)	C(C[6a]C[6a]2)(CCP)(H)	C(PC[6]OP)(CC[6a]H)(CC3)	C(CH3)3(CCP)	C(C[6a]C[6a]2)(CCP)(H)	123.0723	4.250	3	123.0723	18.064	3	122.9195	12.136	4	121.8396	14.933	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:3:4:	4:4:4:3:	4:3:1:	C-4:C-3:C-4:	C[6]-4:C-4:C-4:C-3:	C[6]-4:C-3:H-1:	C(CC[6]CC)(CC[6]H)(CH3)	C(C[6]C[6]2H)(CH3)2(CCC)	C(C[6]C[6]2N)(CCC)(H)	C(CC[6]CC)(CC[6]H)(CH3)	C(C[6]C[6]2H)(CH3)2(CCC)	C(C[6]C[6]2N)(CCC)(H)	125.8040	0.000	1	125.8040	0.000	1	125.8040	0.000	1	125.8040	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	2:3:1:1:	3:1:1:	C-4:C-4:C-3:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CH3)(CHH)	C(OC[6a])(CCC)(H)2	C(CCC)(H)2	C(CHHO)(CH3)(CHH)	C(OC[6a])(CCC)(H)2	C(CCC)(H)2	120.7893	1.895	3	120.7893	3.589	3	121.5686	4.581	5	121.8961	7.648	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	2:3:1:1:	3:1:1:	C-4:C-4:C-3:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)2(CHH)	C(OC[6a])(CCC)(H)2	C(CCC)(H)2	C(CHHO)2(CHH)	C(OC[6a])(CCC)(H)2	C(CCC)(H)2	122.7375	2.568	2	122.7375	6.592	2	121.5686	4.581	5	121.8961	7.648	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	2:3:1:1:	3:1:1:	C-4:C-4:C-3:	S-2:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CH3)(CHH)	C(SC[6])(CCC)(H)2	C(CCC)(H)2	C(CHHS)(CH3)(CHH)	C(SC[6])(CCC)(H)2	C(CCC)(H)2	122.3055	3.726	4	122.3055	13.885	4	122.3055	13.885	4	121.8961	7.648	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	2:3:1:1:	4:3:1:	C-4:C-4:C-3:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHO)(CCH)	C(OC[6a])(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CHHO)(CCH)	C(OC[6a])(CCC)(H)2	C(CCHH)(CCC)(H)	122.6670	0.000	1	122.6670	0.000	1	123.9262	10.885	4	123.9262	10.885	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	2:3:1:1:	4:3:1:	C-4:C-4:C-3:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CH3)(CCH)	C(OC[6a])(CCC)(H)2	C(CCHH)(CCC)(H)	C(CHHO)(CH3)(CCH)	C(OC[6a])(CCC)(H)2	C(CCHH)(CCC)(H)	119.8420	0.000	1	119.8420	0.000	1	123.9262	10.885	4	123.9262	10.885	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	2:3:1:1:	4:3:1:	C-4:C-4:C-3:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)2(CCH)	C(OC[6a])(CCC)(H)2	C(CC[6a]HH)(CCC)(H)	C(CHHO)2(CCH)	C(OC[6a])(CCC)(H)2	C(CC[6a]HH)(CCC)(H)	126.5980	0.334	2	126.5980	0.111	2	123.9262	10.885	4	123.9262	10.885	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	2:4:4:3:	3:1:1:	C-4:C-4:C-3:	O-2:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CCCO)(CH3)(CHH)	C(OC[6a])(CH3)2(CCC)	C(CCC)(H)2	C(CCCO)(CH3)(CHH)	C(OC[6a])(CH3)2(CCC)	C(CCC)(H)2	122.5760	0.000	1	122.5760	0.000	1	122.5760	0.000	1	122.5760	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	2:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	I-2:C-3:H-1:	C(CCHH)(CH3)(CHI)	C(CCC)(H)3	C(IC[6a])(CCC)(H)	C(CCHH)(CH3)(CHI)	C(CCC)(H)3	C(IC[6a])(CCC)(H)	117.6040	0.587	2	117.6040	0.344	2	117.6040	0.344	2	117.6040	0.344	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	2:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	O-2:C-3:C-3:	C(CH3)2(CCO)	C(CCC)(H)3	C(OC[6a])(CCC)(CCH)	C(CH3)2(CCO)	C(CCC)(H)3	C(OC[6a])(CCC)(CCH)	122.7265	1.402	2	122.7265	1.966	2	122.7265	1.966	2	122.7265	1.966	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CAsHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CAsHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	122.0879	0.763	15	122.0879	0.583	15	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC3)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC3)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.8670	1.986	2	121.8670	3.942	2	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.6352	0.906	31	121.6352	0.821	31	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CCCO)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CCCO)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	120.7643	0.468	3	120.7643	0.219	3	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CCFH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CCFH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	123.8585	0.967	2	123.8585	0.934	2	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.9899	0.935	15	121.9899	0.875	15	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CCHN)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CCHN)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	122.0540	0.000	1	122.0540	0.000	1	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CCHO)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CCHO)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	122.0887	1.082	6	122.0887	1.170	6	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,5]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[5,5]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.6350	0.000	1	121.6350	0.000	1	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]2H)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[5]2H)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.6460	0.000	1	121.6460	0.000	1	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.8865	0.615	17	121.8865	0.378	17	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[5a]C[5]H)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[5a]C[5]H)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.1130	0.000	1	121.1130	0.000	1	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]CO)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[6]CO)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	120.6617	0.604	4	120.6617	0.365	4	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	122.0381	0.599	10	122.0381	0.359	10	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[6a]CH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.5063	0.639	3	121.5063	0.409	3	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[6a]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	122.3342	0.440	4	122.3342	0.194	4	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CC[6a]HN)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	124.0153	1.277	3	124.0153	1.630	3	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CHHN)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	123.0397	0.427	3	123.0397	0.182	3	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CHHO)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	123.2431	0.567	8	123.2431	0.322	8	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CHHS)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CHHS)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	120.4895	3.745	4	120.4895	14.023	4	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CHHU)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CHHU)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	119.2800	0.000	1	119.2800	0.000	1	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CInHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CInHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	119.9043	0.849	6	119.9043	0.721	6	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CMnCH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CMnCH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	120.9060	0.000	1	120.9060	0.000	1	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]CC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CN[5]CC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	120.9825	0.165	2	120.9825	0.027	2	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CN[5]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	122.9447	0.509	3	122.9447	0.259	3	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CN[6]HH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	122.3900	0.583	3	122.3900	0.340	3	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CNiCC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CNiCC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	119.0100	0.000	2	119.0100	0.000	2	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CNiHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CNiHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	121.5220	0.000	1	121.5220	0.000	1	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CPdCC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CPdCC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	119.5880	0.000	1	119.5880	0.000	1	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CPdHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CPdHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	120.1080	0.000	1	120.1080	0.000	1	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CRuHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CRuHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	120.2460	0.000	1	120.2460	0.000	1	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CSeHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CSeHH)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	122.6990	0.382	5	122.6990	0.146	5	121.8209	1.573	161	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:I-1:	C(CCHH)(CH3)(CHI)	C(CCC)(H)3	C(CCC)(H)(I)	C(CCHH)(CH3)(CHI)	C(CCC)(H)3	C(CCC)(H)(I)	121.1223	5.511	4	121.1223	30.374	4	121.9140	25.915	5	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:I-1:	C(CC[5]HO)(CH3)(CHI)	C(CCC)(H)3	C(CCC)(H)(I)	C(CC[5]HO)(CH3)(CHI)	C(CCC)(H)3	C(CCC)(H)(I)	125.0810	0.000	1	125.0810	0.000	1	121.9140	25.915	5	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[4]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	C(CC[4]C)(H)3	C(CC[4]C)(H)2	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	C(CC[4]C)(H)3	C(CC[4]C)(H)2	121.3617	1.305	3	121.3617	1.702	3	120.7502	1.681	5	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[4]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[4]C[4]2C)(CH3)(CHH)	C(CC[4]C)(H)3	C(CC[4]C)(H)2	C(C[4]C[4]2C)(CH3)(CHH)	C(CC[4]C)(H)3	C(CC[4]C)(H)2	119.8330	0.717	2	119.8330	0.514	2	120.7502	1.681	5	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5,5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5,5]C[5,5,6]2N[5a])(CH3)(CHH)	C(CC[5,5]C)(H)3	C(CC[5,5]C)(H)2	C(C[5,5]C[5,5,6]2N[5a])(CH3)(CHH)	C(CC[5,5]C)(H)3	C(CC[5,5]C)(H)2	122.1520	0.000	1	122.1520	0.000	1	122.1520	0.000	1	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5,6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5,6]C[5,6]2H)(CH3)(CHH)	C(CC[5,6]C)(H)3	C(CC[5,6]C)(H)2	C(C[5,6]C[5,6]2H)(CH3)(CHH)	C(CC[5,6]C)(H)3	C(CC[5,6]C)(H)2	121.4673	1.669	6	121.4673	2.784	6	121.8960	2.333	10	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5,6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(CHH)	C(CC[5,6]C)(H)3	C(CC[5,6]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(CH3)(CHH)	C(CC[5,6]C)(H)3	C(CC[5,6]C)(H)2	121.9440	0.183	3	121.9440	0.034	3	121.8960	2.333	10	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5,6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5,6]O[5,6]C[5]O[6])(CH3)(CHH)	C(CC[5,6]C)(H)3	C(CC[5,6]C)(H)2	C(C[5,6]O[5,6]C[5]O[6])(CH3)(CHH)	C(CC[5,6]C)(H)3	C(CC[5,6]C)(H)2	124.3240	0.000	1	124.3240	0.000	1	121.8960	2.333	10	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CBrHH)(CHH)	C(CC[5]C)(Br)(H)2	C(CC[5]C)(H)2	C(C[5]C[5,6]C[5]H)(CBrHH)(CHH)	C(CC[5]C)(Br)(H)2	C(CC[5]C)(H)2	118.1390	0.000	1	118.1390	0.000	1	118.1390	0.000	1	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5,5]C[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	122.7330	0.000	1	122.7330	0.000	1	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	121.1605	0.848	17	121.1605	0.719	17	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	121.3640	0.703	3	121.3640	0.495	3	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5,6a]C[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	123.1250	0.000	1	123.1250	0.000	1	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2C)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]2C)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	120.7926	1.294	11	120.7926	1.675	11	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2Fe)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]2Fe)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	121.3790	0.000	1	121.3790	0.000	1	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]2H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	121.5463	0.711	30	121.5463	0.505	30	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2Ru)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]2Ru)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	121.0500	0.000	1	121.0500	0.000	1	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2Zr)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]2Zr)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	121.9633	0.391	4	121.9633	0.153	4	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]N[5]C)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	121.3360	0.000	1	121.3360	0.000	1	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]N[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	123.0107	0.263	3	123.0107	0.069	3	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]O[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	123.0425	0.694	11	123.0425	0.482	11	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]P[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]C[5]P[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	121.1330	0.000	1	121.1330	0.000	1	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]N[5,5a]C[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]N[5,5a]C[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	123.2440	0.305	4	123.2440	0.093	4	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[5]N[5,6]C[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	C(C[5]N[5,6]C[5]H)(CH3)(CHH)	C(CC[5]C)(H)3	C(CC[5]C)(H)2	122.4380	0.584	2	122.4380	0.341	2	121.7350	1.165	91	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6,6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	C(CC[6,6]C)(H)3	C(CC[6,6]C)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	C(CC[6,6]C)(H)3	C(CC[6,6]C)(H)2	121.0820	0.588	2	121.0820	0.346	2	121.0820	0.346	2	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[3,6]C[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[3,6]C[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	122.1170	0.000	1	122.1170	0.000	1	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	120.9992	0.977	5	120.9992	0.954	5	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[5,6]C[6]O)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[5,6]C[6]O)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	120.5250	0.000	1	120.5250	0.000	1	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[5a,6]C[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[5a,6]C[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	122.1330	0.000	1	122.1330	0.000	1	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	121.2714	0.707	13	121.2714	0.499	13	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6,6]O[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6,6]O[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	123.3420	0.000	1	123.3420	0.000	1	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6,6a]C[5,6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6,6a]C[5,6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	122.2680	0.000	1	122.2680	0.000	1	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	121.0892	0.979	128	121.0892	0.958	128	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2N)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6]2N)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	120.7550	0.000	1	120.7550	0.000	1	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2O)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6]2O)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	120.5850	0.493	3	120.5850	0.243	3	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]N[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6]N[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	122.1773	0.879	8	122.1773	0.774	8	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]O[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	C(C[6]C[6]O[6]H)(CH3)(CHH)	C(CC[6]C)(H)3	C(CC[6]C)(H)2	122.8133	0.625	3	122.8133	0.391	3	121.2030	0.998	166	121.5509	1.599	442	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-2:H-1:	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CN)(H)	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CN)(H)	121.7570	0.000	1	121.7570	0.000	1	121.7570	0.000	1	119.5346	18.904	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-2:H-1:	C(CCHH)(CH3)(CHN)	C(CCC)(H)3	C(CCC)(NN)(H)	C(CCHH)(CH3)(CHN)	C(CCC)(H)3	C(CCC)(NN)(H)	123.3420	0.042	2	123.3420	0.002	2	123.3420	0.002	2	119.5346	18.904	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:H-1:	C(CCHH)(CH3)(CHO)	C(CCC)(H)3	C(CCC)(OC)(H)	C(CCHH)(CH3)(CHO)	C(CCC)(H)3	C(CCC)(OC)(H)	119.1715	0.093	2	119.1715	0.009	2	120.2595	1.584	4	119.5346	18.904	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:H-1:	C(CH3)2(CHO)	C(CCC)(H)3	C(CCC)(OIn)(H)	C(CH3)2(CHO)	C(CCC)(H)3	C(CCC)(OIn)(H)	121.3475	0.095	2	121.3475	0.009	2	120.2595	1.584	4	119.5346	18.904	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-1:	C(CC[6a]CO)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	C(CC[6a]CO)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OC)(O)	108.2050	0.000	1	108.2050	0.000	1	108.2050	0.000	1	119.5346	18.904	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:2:1:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-2:H-1:	C(SiC3)(CH3)(CCH)	C(CSiC)(H)3	C(CSiC)(CW)(H)	C(SiC3)(CH3)(CCH)	C(CSiC)(H)3	C(CSiC)(CW)(H)	118.8310	0.000	2	118.8310	0.000	2	118.8310	0.000	2	119.5346	18.904	10	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-2:C-2:	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CCC)(CN)2	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CCC)(CN)2	121.5805	0.149	2	121.5805	0.022	2	122.3078	1.431	20	122.2222	1.373	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-2:C-2:	C(CH3)2(CCC)	C(CCC)(H)3	C(CCC)(CC)2	C(CH3)2(CCC)	C(CCC)(H)3	C(CCC)(CC)2	122.3886	1.237	18	122.3886	1.529	18	122.3078	1.431	20	122.2222	1.373	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-2:	C(CCHH)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OC)2	C(CCHH)(CH3)(COO)	C(CCC)(H)3	C(CCC)(OC)2	122.3570	0.000	1	122.3570	0.000	1	121.8800	1.255	5	122.2222	1.373	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:2:2:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:O-2:O-2:	C(CH3)2(COO)	C(CCC)(H)3	C(CCC)(OSi)(OC)	C(CH3)2(COO)	C(CCC)(H)3	C(CCC)(OSi)(OC)	121.7608	1.257	4	121.7608	1.579	4	121.8800	1.255	5	122.2222	1.373	25	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:F-1:	C(CH3)2(CCF)	C(CCC)(H)3	C(CCC)(CCN)(F)	C(CH3)2(CCF)	C(CCC)(H)3	C(CCC)(CCN)(F)	121.8720	0.632	2	121.8720	0.400	2	121.8720	0.400	2	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CCCH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCH)(H)	C(CCCH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCH)(H)	124.0060	0.233	2	124.0060	0.054	2	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CCCO)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(COO)(H)	C(CCCO)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(COO)(H)	123.8820	0.000	1	123.8820	0.000	1	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCH)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCH)(H)	123.3215	0.692	2	123.3215	0.479	2	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCO)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCO)(H)	120.9810	0.963	4	120.9810	0.928	4	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CNN)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CNN)(H)	122.6880	0.130	2	122.6880	0.017	2	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CNO)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CNO)(H)	125.5647	0.566	3	125.5647	0.320	3	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(COO)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(COO)(H)	123.5355	2.671	28	123.5355	7.132	28	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[5]O)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[5]O)(CCC)(H)	120.9230	0.000	1	120.9230	0.000	1	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[6]O)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[6]O)(CCC)(H)	120.0230	0.000	1	120.0230	0.000	1	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCH)(H)	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCH)(H)	124.8345	0.572	2	124.8345	0.327	2	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCH)(H)	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCH)(H)	124.1520	0.000	1	124.1520	0.000	1	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCO)(H)	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CCO)(H)	125.0820	0.000	1	125.0820	0.000	1	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(COO)(H)	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(COO)(H)	124.5405	1.042	2	124.5405	1.085	2	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]CH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CNN)(H)	C(CC[6a]CH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)(CNN)(H)	122.5980	0.000	1	122.5980	0.000	1	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CC[6a]CH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)2(H)	C(CC[6a]CH)(CH3)(CCH)	C(CCC)(H)3	C(CCC)2(H)	121.5820	0.000	1	121.5820	0.000	1	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CCC)(CCO)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CCC)(CCO)(H)	122.2720	2.909	6	122.2720	8.461	6	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CCC)(CNO)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CCC)(CNO)(H)	122.5230	4.045	2	122.5230	16.359	2	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CCC)(COO)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CCC)(COO)(H)	122.8692	2.627	12	122.8692	6.903	12	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5]H)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5]H)(CCC)(H)	122.6070	1.771	2	122.6070	3.135	2	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6a]O)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6a]O)(CCC)(H)	122.5180	3.409	6	122.5180	11.625	6	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CMoH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CMoH)(CCC)(H)	122.3945	2.807	2	122.3945	7.876	2	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CRuC)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CRuC)(CCC)(H)	123.5020	5.118	2	123.5020	26.194	2	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(CHHN)(CH3)(CCH)	C(CCC)(H)3	C(CC[6a]O)(CCC)(H)	C(CHHN)(CH3)(CCH)	C(CCC)(H)3	C(CC[6a]O)(CCC)(H)	126.1680	0.000	1	126.1680	0.000	1	123.1533	6.220	85	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:I-1:	C(CH3)2(CCI)	C(CCC)(H)3	C(CCC)(CCI)(I)	C(CH3)2(CCI)	C(CCC)(H)3	C(CCC)(CCI)(I)	123.0800	3.605	2	123.0800	12.995	2	123.0800	12.995	2	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-3:H-1:	C(CH3)2(CHN)	C(CCC)(H)3	C(NC[6a]Ru)(CCC)(H)	C(CH3)2(CHN)	C(CCC)(H)3	C(NC[6a]Ru)(CCC)(H)	121.6035	2.535	2	121.6035	6.426	2	121.6035	6.426	2	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C[5,6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCH)	C(CC[5,6]C)(H)3	C(CC[5,6]C)(CC[6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCH)	C(CC[5,6]C)(H)3	C(CC[5,6]C)(CC[6]O)(H)	120.2750	0.366	2	120.2750	0.134	2	118.9162	1.603	5	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C[5,6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5,6]C[5,6]C[6,6]C[5])(CH3)(CCH)	C(CC[5,6]C)(H)3	C(CC[5,6]C)(CC[6]O)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(CH3)(CCH)	C(CC[5,6]C)(H)3	C(CC[5,6]C)(CC[6]O)(H)	118.0103	0.247	3	118.0103	0.061	3	118.9162	1.603	5	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCH)(H)	122.9220	0.000	1	122.9220	0.000	1	122.6057	0.157	3	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5]2C)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCC)(H)	C(C[5]C[5]2C)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCC)(H)	122.7340	0.000	1	122.7340	0.000	1	122.6057	0.157	3	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5]2Fe)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CC[5]N)(H)	C(C[5]C[5]2Fe)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CC[5]N)(H)	122.1610	0.000	1	122.1610	0.000	1	122.6057	0.157	3	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6]C[5,6]C[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCO)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCO)(H)	120.7830	0.000	1	120.7830	0.000	1	122.1535	3.757	2	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(C[6]C[6]2H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCO)(H)	C(C[6]C[6]2H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCO)(H)	123.5240	0.000	1	123.5240	0.000	1	122.1535	3.757	2	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	N-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(NC[6a]Li2)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	C(NC[6a]Li2)(CH3)(CCH)	C(CCN)(H)3	C(CCN)2(H)	116.4280	0.000	1	116.4280	0.000	1	116.4280	0.000	1	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	O-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OCo2Li)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OCo2Li)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	119.9490	0.000	1	119.9490	0.000	1	119.3800	0.145	4	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	O-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OFe2Li)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OFe2Li)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	119.2380	0.000	1	119.2380	0.000	1	119.3800	0.145	4	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	O-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OLiMg2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OLiMg2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	119.1420	0.000	1	119.1420	0.000	1	119.3800	0.145	4	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	O-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(OLiNi2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	C(OLiNi2)(CH3)(CCH)	C(CCO)(H)3	C(CCO)(COO)(H)	119.1910	0.000	1	119.1910	0.000	1	119.3800	0.145	4	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:1:	P[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:H-1:	C(P[5]C[5]2Au)(CH3)(CCH)	C(CP[5]C)(H)3	C(CP[5]C)(CCC)(H)	C(P[5]C[5]2Au)(CH3)(CCH)	C(CP[5]C)(H)3	C(CP[5]C)(CCC)(H)	123.0820	0.000	1	123.0820	0.000	1	123.0820	0.000	1	122.6624	6.890	107	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CC[6a]CH)(CH3)(CCC)	C(CCC)(H)3	C(CN[5]O)(CCC)(CN)	C(CC[6a]CH)(CH3)(CCC)	C(CCC)(H)3	C(CN[5]O)(CCC)(CN)	122.6360	0.000	1	122.6360	0.000	1	122.6923	0.705	3	120.0876	31.032	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-2:	C(CH3)2(CCC)	C(CCC)(H)3	C(CCC)(CCH)(CC)	C(CH3)2(CCC)	C(CCC)(H)3	C(CCC)(CCH)(CC)	122.7205	1.186	2	122.7205	1.406	2	122.6923	0.705	3	120.0876	31.032	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:O-2:	C(CH3)2(CCO)	C(CCC)(H)3	C(CCC)(CCH)(OFe)	C(CH3)2(CCO)	C(CCC)(H)3	C(CCC)(CCH)(OFe)	110.9220	4.934	2	110.9220	24.346	2	110.9220	24.346	2	120.0876	31.032	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:N-3:O-2:	C(CH3)2(CNO)	C(CCC)(H)3	C(CCC)(NCC)(OZr)	C(CH3)2(CNO)	C(CCC)(H)3	C(CCC)(NCC)(OZr)	122.7167	1.469	4	122.7167	2.159	4	122.7167	2.159	4	120.0876	31.032	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CCCH)(CH3)(CCC)	C(CCC)(H)3	C(CCC)(CCH)(COO)	C(CCCH)(CH3)(CCC)	C(CCC)(H)3	C(CCC)(CCH)(COO)	125.7620	2.188	2	125.7620	4.786	2	124.2380	3.567	6	123.2766	3.368	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CCCH)(CH3)(CCC)	C(CCC)(H)3	C(CC[6a]C)(CCC)(COO)	C(CCCH)(CH3)(CCC)	C(CCC)(H)3	C(CC[6a]C)(CCC)(COO)	125.4510	0.000	1	125.4510	0.000	1	124.2380	3.567	6	123.2766	3.368	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CC[6a]C)(CCC)(COO)	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CC[6a]C)(CCC)(COO)	122.5930	0.000	1	122.5930	0.000	1	124.2380	3.567	6	123.2766	3.368	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CCC)(COO)2	C(CH3)2(CCC)	C(CCC)(H)3	C(CCC)(COO)2	122.9300	0.897	2	122.9300	0.804	2	124.2380	3.567	6	123.2766	3.368	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:N-3:	C(CH3)2(CCN)	C(CCC)(H)3	C(CCC)(CNO)(NCH)	C(CH3)2(CCN)	C(CCC)(H)3	C(CCC)(CNO)(NCH)	122.7550	1.377	2	122.7550	1.897	2	122.7550	1.897	2	123.2766	3.368	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:3:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	B-3:C-3:C-3:	C(SiC3)(CH3)(CBC)	C(CSiC)(H)3	C(BC[6a]Br)(CC[6a]C)(CSiC)	C(SiC3)(CH3)(CBC)	C(CSiC)(H)3	C(BC[6a]Br)(CC[6a]C)(CSiC)	121.2960	0.000	1	121.2960	0.000	1	121.4550	0.051	2	123.2766	3.368	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:3:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	B-3:C-3:C-3:	C(SiC3)(CH3)(CBC)	C(CSiC)(H)3	C(BC[6a]Cl)(CC[6a]C)(CSiC)	C(SiC3)(CH3)(CBC)	C(CSiC)(H)3	C(BC[6a]Cl)(CC[6a]C)(CSiC)	121.6140	0.000	1	121.6140	0.000	1	121.4550	0.051	2	123.2766	3.368	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:3:3:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-3:B-3:	C(SiC3)(CH3)(CBC)	C(CSiC)(H)3	C(CC[6a]C)(CSiC)(BOO)	C(SiC3)(CH3)(CBC)	C(CSiC)(H)3	C(CC[6a]C)(CSiC)(BOO)	122.1950	0.000	1	122.1950	0.000	1	122.1950	0.000	1	123.2766	3.368	11	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	B[5,5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(B[5,5]N[5,5]O[5]2)(CH3)(CCH)	C(CB[5,5]C)(H)3	C(CB[5,5]C)(CH3)(H)	C(B[5,5]N[5,5]O[5]2)(CH3)(CCH)	C(CB[5,5]C)(H)3	C(CB[5,5]C)(CH3)(H)	119.1545	2.652	4	119.1545	7.032	4	119.1545	7.032	4	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[3]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[3]C[3,5]2H)(CH3)(CCH)	C(CC[3]C)(H)3	C(CC[3]C)(CCHO)(H)	C(C[3]C[3,5]2H)(CH3)(CCH)	C(CC[3]C)(H)3	C(CC[3]C)(CCHO)(H)	124.3220	0.000	1	124.3220	0.000	1	124.1575	0.054	2	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[3]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[3]O[3]2O)(CH3)(CCH)	C(CC[3]C)(H)3	C(CC[3]C)(CCHN)(H)	C(C[3]O[3]2O)(CH3)(CCH)	C(CC[3]C)(H)3	C(CC[3]C)(CCHN)(H)	123.9930	0.000	1	123.9930	0.000	1	124.1575	0.054	2	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCHH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCHH)(H)	119.5430	0.000	1	119.5430	0.000	1	120.4563	2.651	9	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCHO)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCHO)(H)	121.6190	0.000	1	121.6190	0.000	1	120.4563	2.651	9	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CHHO)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CHHO)(H)	117.8510	0.000	1	117.8510	0.000	1	120.4563	2.651	9	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCHH)(H)	C(C[5]C[5]2H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCHH)(H)	120.1927	0.437	3	120.1927	0.191	3	120.4563	2.651	9	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2O)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCHH)(H)	C(C[5]C[5]2O)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCHH)(H)	119.5770	0.000	1	119.5770	0.000	1	120.4563	2.651	9	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2Ru)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CRuCC)(H)	C(C[5]C[5]2Ru)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CRuCC)(H)	121.2930	0.000	1	121.2930	0.000	1	120.4563	2.651	9	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]C)(CCHH)(H)	123.6460	0.000	1	123.6460	0.000	1	120.4563	2.651	9	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[6]C[6,6]O[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CH3)(H)	C(C[6]C[6,6]O[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CH3)(H)	122.5550	0.000	1	122.5550	0.000	1	123.9775	0.849	6	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCHH)(H)	C(C[6]C[6]2H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCHH)(H)	124.9550	0.000	1	124.9550	0.000	1	123.9775	0.849	6	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCHH)(H)	C(C[6]C[6]N[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CCHH)(H)	123.9920	0.000	1	123.9920	0.000	1	123.9775	0.849	6	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[6]C[6]N[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CH3)(H)	C(C[6]C[6]N[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CH3)(H)	124.7280	0.000	1	124.7280	0.000	1	123.9775	0.849	6	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:H-1:	C(C[6]C[6]O[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CHHO)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]C)(CHHO)(H)	123.8175	0.808	2	123.8175	0.653	2	123.9775	0.849	6	121.5669	6.464	21	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:2:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-2:	C(SiC3)(CH3)(CCC)	C(CSiC)(H)3	C(CSiC)(CH3)(CW)	C(SiC3)(CH3)(CCC)	C(CSiC)(H)3	C(CSiC)(CH3)(CW)	117.6660	0.000	2	117.6660	0.000	2	117.6660	0.000	2	117.6660	0.000	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:3:	C-4:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-4:C-3:	C(CHHO)(CF3)(CCC)	C(CCC)(F)3	C(CC[6a]O)(CH3)(CCC)	C(CHHO)(CF3)(CCC)	C(CCC)(F)3	C(CC[6a]O)(CH3)(CCC)	123.4570	0.000	1	123.4570	0.000	1	123.4570	0.000	1	122.8752	3.430	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[3]O)(CCHH)(CCC)	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[3]O)(CCHH)(CCC)	122.8835	1.875	6	122.8835	3.516	6	122.9464	2.530	8	122.8752	3.430	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CRhC)(CH3)(CCC)	C(CH3)2(CCC)	C(CCC)(H)3	C(CRhC)(CH3)(CCC)	123.1350	0.192	2	123.1350	0.037	2	122.9464	2.530	8	122.8752	3.430	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	N-3:C-4:C-3:	C(CC[6a]TiN)(CH3)(CCN)	C(CCC)(H)3	C(NC[6a]Ti)(CCHH)(CCC)	C(CC[6a]TiN)(CH3)(CCN)	C(CCC)(H)3	C(NC[6a]Ti)(CCHH)(CCC)	118.9400	0.000	1	118.9400	0.000	1	118.9400	0.000	1	122.8752	3.430	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:3:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-3:	C(C[6]C[6]2H)(CH3)(CCC)	C(CC[6]C)(H)3	C(CC[6]C)(CSiHH)(COO)	C(C[6]C[6]2H)(CH3)(CCC)	C(CC[6]C)(H)3	C(CC[6]C)(CSiHH)(COO)	124.2675	0.527	2	124.2675	0.278	2	124.2675	0.278	2	122.8752	3.430	12	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:4:	C[5]-4:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-4:C-4:	C(C[5]C[5]O[5]H)(CF3)(CCC)	C(CC[5]C)(F)3	C(CC[5]C)(CH3)2	C(C[5]C[5]O[5]H)(CF3)(CCC)	C(CC[5]C)(F)3	C(CC[5]C)(CH3)2	120.0570	0.000	1	120.0570	0.000	1	120.0570	0.000	1	120.7230	0.830	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:4:	C[6]-4:C-4:C-3:	C-3:F-1:F-1:F-1:	C-3:C-4:C-4:	C(C[6]C[6]O[6]H)(CF3)(CCC)	C(CC[6]C)(F)3	C(CC[6]C)(CH3)2	C(C[6]C[6]O[6]H)(CF3)(CCC)	C(CC[6]C)(F)3	C(CC[6]C)(CH3)2	120.3510	0.000	1	120.3510	0.000	1	120.3510	0.000	1	120.7230	0.830	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	3:4:4:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:C-4:C-4:	C(C[6]C[6]2H)(CH3)(CCC)	C(CC[6]C)(H)3	C(CC[6]C)(CH3)2	C(C[6]C[6]2H)(CH3)(CCC)	C(CC[6]C)(H)3	C(CC[6]C)(CH3)2	121.7610	0.000	1	121.7610	0.000	1	121.7610	0.000	1	120.7230	0.830	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-4:C-3:H-1:	C(CBrHH)(CH3)(CCH)	C(CCC)(Br)(H)2	C(CCHH)(CCC)(H)	C(CBrHH)(CH3)(CCH)	C(CCC)(Br)(H)2	C(CCHH)(CCC)(H)	118.5535	0.025	2	118.5535	0.001	2	118.5535	0.001	2	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:F-1:F-1:F-1:	C-4:C-3:H-1:	C(CCHH)(CF3)(CCH)	C(CCC)(F)3	C(CCHH)(CCC)(H)	C(CCHH)(CF3)(CCH)	C(CCC)(F)3	C(CCHH)(CCC)(H)	118.6050	0.000	1	118.6050	0.000	1	118.6050	0.000	1	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CBrHH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CBrHH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	125.0380	0.314	2	125.0380	0.099	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CCCH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	123.5890	0.236	3	123.5890	0.056	3	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	C(CCCH)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	122.4900	0.000	1	122.4900	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCCO)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	C(CCCO)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	122.9300	0.000	2	122.9300	0.000	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	122.7558	1.640	10	122.7558	2.689	10	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	123.9542	1.113	91	123.9542	1.239	91	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCHO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CCHO)(CCC)(H)	124.5122	0.881	4	124.5122	0.776	4	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[5]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[5]HH)(CCC)(H)	122.5846	1.569	7	122.5846	2.463	7	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[5a]C[6a]H)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[5a]C[6a]H)(CCC)(H)	119.8680	0.320	2	119.8680	0.102	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[6,6]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[6,6]HH)(CCC)(H)	124.3750	0.000	1	124.3750	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[6]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[6]HH)(CCC)(H)	123.4381	2.430	7	123.4381	5.907	7	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[6]HO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[6]HO)(CCC)(H)	124.3158	0.467	4	124.3158	0.218	4	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[6a]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CC[6a]HH)(CCC)(H)	123.8850	0.616	5	123.8850	0.379	5	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	124.6850	0.000	1	124.6850	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CHHN)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CHHN)(CCC)(H)	120.0183	0.529	3	120.0183	0.280	3	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CHHO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CHHO)(CCC)(H)	123.1850	1.793	2	123.1850	3.216	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CN[6]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(H)3	C(CN[6]HH)(CCC)(H)	123.8270	0.000	1	123.8270	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	124.3964	1.304	8	124.3964	1.702	8	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	124.5982	1.886	17	124.5982	3.558	17	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CC[3]HH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CC[3]HH)(CCC)(H)	120.4660	0.000	1	120.4660	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CC[5]HH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CC[5]HH)(CCC)(H)	123.3960	0.000	1	123.3960	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	122.9460	0.000	1	122.9460	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CHHO)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCC)(H)3	C(CHHO)(CCC)(H)	124.3110	0.000	1	124.3110	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5,5,6]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHO)(CCC)(H)	C(CC[5,5,6]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHO)(CCC)(H)	123.8035	0.607	2	123.8035	0.369	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	122.9474	1.838	9	122.9474	3.379	9	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHO)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHO)(CCC)(H)	124.2200	0.000	1	124.2200	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CC[5]HH)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(CCC)(H)3	C(CC[5]HH)(CCC)(H)	121.3687	2.127	3	121.3687	4.523	3	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CH3)(CCH)	C(CCC)(H)3	C(CC[3]CH)(CCC)(H)	C(CC[5]HO)(CH3)(CCH)	C(CCC)(H)3	C(CC[3]CH)(CCC)(H)	121.1695	0.117	2	121.1695	0.014	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CC[5a]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	124.9660	0.000	1	124.9660	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHO)(CCC)(H)	C(CC[5a]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHO)(CCC)(H)	124.8630	0.000	1	124.8630	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CH3)(CCH)	C(CCC)(H)3	C(CHHN)(CCC)(H)	C(CC[5a]HH)(CH3)(CCH)	C(CCC)(H)3	C(CHHN)(CCC)(H)	120.9085	0.938	2	120.9085	0.880	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CC[6]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	121.5753	1.602	7	121.5753	2.567	7	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CH3)(CCH)	C(CCC)(H)3	C(CHHN)(CCC)(H)	C(CC[6]HH)(CH3)(CCH)	C(CCC)(H)3	C(CHHN)(CCC)(H)	121.4080	0.000	1	121.4080	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CC[6]HO)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	123.6060	0.000	1	123.6060	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CH3)(CCH)	C(CCC)(H)3	C(CHHO)(CCC)(H)	C(CC[6]HO)(CH3)(CCH)	C(CCC)(H)3	C(CHHO)(CCC)(H)	124.1320	0.000	1	124.1320	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CC[6a]HH)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	121.8337	2.155	4	121.8337	4.643	4	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CH3)(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	C(CC[6a]HN)(CH3)(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	124.9770	0.000	1	124.9770	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	C(CC[6a]HN)(CH3)(CCH)	C(CCC)(H)3	C(CH3)(CCC)(H)	123.6530	1.390	2	123.6530	1.933	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CCo2C)(CH3)(CCH)	C(CCC)(H)3	C(CC3)(CCC)(H)	C(CCo2C)(CH3)(CCH)	C(CCC)(H)3	C(CC3)(CCC)(H)	128.0770	0.000	1	128.0770	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CB[5]CH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CB[5]CH)(CCC)(H)	123.1485	2.838	4	123.1485	8.054	4	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CCCH)(CCC)(H)	122.7523	1.310	6	122.7523	1.716	6	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CCCO)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CCCO)(CCC)(H)	123.5670	4.831	2	123.5670	23.338	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	122.6910	1.669	182	122.6910	2.787	182	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CCHO)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CCHO)(CCC)(H)	122.7733	2.427	8	122.7733	5.892	8	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[3,6]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[3,6]HH)(CCC)(H)	123.0507	1.993	4	123.0507	3.974	4	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[3x6]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[3x6]HH)(CCC)(H)	122.7539	1.949	24	122.7539	3.797	24	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[4]HN)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[4]HN)(CCC)(H)	123.0820	2.932	2	123.0820	8.595	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5,5,6]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5,5,6]HH)(CCC)(H)	122.4280	1.549	2	122.4280	2.398	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5,5]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5,5]HH)(CCC)(H)	122.7435	4.067	2	122.7435	16.537	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5,6,6]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5,6,6]HH)(CCC)(H)	122.7749	1.774	16	122.7749	3.147	16	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5,6]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5,6]HH)(CCC)(H)	122.8905	2.087	6	122.8905	4.354	6	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5]HH)(CCC)(H)	122.9355	1.651	18	122.9355	2.725	18	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5a]CH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[5a]CH)(CCC)(H)	122.3365	2.190	4	122.3365	4.798	4	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6,6]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6,6]HH)(CCC)(H)	122.5575	1.914	48	122.5575	3.663	48	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6]HH)(CCC)(H)	122.7352	1.670	121	122.7352	2.788	121	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6a]CH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6a]CH)(CCC)(H)	122.9375	3.328	2	122.9375	11.078	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6a]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6a]HH)(CCC)(H)	122.6621	1.849	118	122.6621	3.421	118	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6a]HN)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CC[6a]HN)(CCC)(H)	122.6349	1.764	16	122.6349	3.112	16	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CHHN)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CHHN)(CCC)(H)	122.7478	1.951	14	122.7478	3.808	14	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CHHO)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CHHO)(CCC)(H)	122.6169	1.323	24	122.6169	1.750	24	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CN[5]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CN[5]HH)(CCC)(H)	121.5925	2.122	6	121.5925	4.503	6	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CN[5a]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CN[5a]HH)(CCC)(H)	122.3420	2.304	4	122.3420	5.307	4	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CN[5a]HO)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CN[5a]HO)(CCC)(H)	122.7115	2.063	2	122.7115	4.254	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CN[6]HH)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CN[6]HH)(CCC)(H)	122.6957	2.653	6	122.6957	7.037	6	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CSiHO)(CCC)(H)	C(CH3)2(CCH)	C(CCC)(H)3	C(CSiHO)(CCC)(H)	122.6955	2.429	2	122.6955	5.900	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CHHN)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	125.2415	0.811	2	125.2415	0.658	2	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	C(CHHO)(CH3)(CCH)	C(CCC)(H)3	C(CCHH)(CCC)(H)	124.8898	0.748	4	124.8898	0.560	4	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CHHP)(CH3)(CCH)	C(CCC)(H)3	C(CBHH)(CCC)(H)	C(CHHP)(CH3)(CCH)	C(CCC)(H)3	C(CBHH)(CCC)(H)	120.9070	0.000	1	120.9070	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(CHHS)(CH3)(CCH)	C(CCC)(H)3	C(CC[6a]HH)(CCC)(H)	C(CHHS)(CH3)(CCH)	C(CCC)(H)3	C(CC[6a]HH)(CCC)(H)	124.6160	0.000	1	124.6160	0.000	1	122.9212	3.189	865	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:O-1:	C(CH3)2(CCO)	C(CCC)(H)3	C(CCHH)(CCC)(O)	C(CH3)2(CCO)	C(CCC)(H)3	C(CCHH)(CCC)(O)	105.7145	7.876	2	105.7145	62.039	2	105.7145	62.039	2	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	P-4:C-3:H-1:	C(CC[5]HH)(CH3)(CHP)	C(CCC)(H)3	C(PO3)(CCC)(H)	C(CC[5]HH)(CH3)(CHP)	C(CCC)(H)3	C(PO3)(CCC)(H)	123.5900	0.000	1	123.5900	0.000	1	123.5900	0.000	1	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	S-4:C-3:H-1:	C(CCCH)(CH3)(CHS)	C(CCC)(H)3	C(SC[6a]NO)(CCC)(H)	C(CCCH)(CH3)(CHS)	C(CCC)(H)3	C(SC[6a]NO)(CCC)(H)	125.9010	0.000	1	125.9010	0.000	1	125.9010	0.000	1	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]HN)(CC[5]C)(H)	C(C[5]C[5]2Fe)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]HN)(CC[5]C)(H)	121.4655	0.250	2	121.4655	0.062	2	120.3176	2.858	5	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]HH)(CC[5]C)(H)	118.5805	1.145	2	118.5805	1.311	2	120.3176	2.858	5	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C[5]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)	C(CC[5]C)(H)3	C(CC[5]HH)(CC[5]C)(H)	121.4960	0.000	1	121.4960	0.000	1	120.3176	2.858	5	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]HH)(CC[6]C)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)	C(CC[6]C)(H)3	C(CC[6]HH)(CC[6]C)(H)	125.0320	0.000	1	125.0320	0.000	1	125.0320	0.000	1	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	N-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(NNiCH)(CH3)(CCH)	C(CCN)(H)3	C(CCCN)(CCN)(H)	C(NNiCH)(CH3)(CCH)	C(CCN)(H)3	C(CCCN)(CCN)(H)	108.2640	0.000	1	108.2640	0.000	1	108.2640	0.000	1	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	P-4:C-4:C-3:	C-3:H-1:H-1:H-1:	P-4:C-3:H-1:	C(PC[6a]2Ru)(CH3)(CHP)	C(CCP)(H)3	C(PC[6a]RuC)(CCP)(H)	C(PC[6a]2Ru)(CH3)(CHP)	C(CCP)(H)3	C(PC[6a]RuC)(CCP)(H)	122.0630	0.000	1	122.0630	0.000	1	122.0630	0.000	1	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:1:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:	C(SiC[6a]CC)(CH3)(CCH)	C(CSiC)(H)3	C(CCHH)(CSiC)(H)	C(SiC[6a]CC)(CH3)(CCH)	C(CSiC)(H)3	C(CCHH)(CSiC)(H)	122.5665	0.275	2	122.5665	0.076	2	122.5665	0.076	2	122.8408	4.241	882	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:2:	B-4:C-4:C-3:	C-3:H-1:H-1:H-1:	P-4:C-3:C-2:	C(BC[6a]3)(CH3)(CCP)	C(CBC)(H)3	C(PCCH)(CBC)(CC)	C(BC[6a]3)(CH3)(CCP)	C(CBC)(H)3	C(PCCH)(CBC)(CC)	119.7900	0.000	1	119.7900	0.000	1	119.7900	0.000	1	122.4048	4.814	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(CH3)2(CCS)	C(CCC)(H)3	C(CC[6]HS)(CCC)(SC)	C(CH3)2(CCS)	C(CCC)(H)3	C(CC[6]HS)(CCC)(SC)	122.6885	1.070	2	122.6885	1.145	2	123.0585	3.570	4	122.4048	4.814	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:2:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:S-2:	C(CH3)2(CCS)	C(CCC)(H)3	C(CC[6]HS)(CCC)(SCo)	C(CH3)2(CCS)	C(CCC)(H)3	C(CC[6]HS)(CCC)(SCo)	123.4285	3.003	2	123.4285	9.019	2	123.0585	3.570	4	122.4048	4.814	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CC[6a]2O)(CH3)(CCC)	C(CCC)(H)3	C(CH3)(CCC)2	C(CC[6a]2O)(CH3)(CCC)	C(CCC)(H)3	C(CH3)(CCC)2	121.3675	0.087	2	121.3675	0.008	2	123.4467	2.769	36	123.2575	2.499	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CCHH)(CCC)(CCO)	C(CH3)2(CCC)	C(CCC)(H)3	C(CCHH)(CCC)(CCO)	124.8090	1.642	4	124.8090	2.696	4	123.4467	2.769	36	123.2575	2.499	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CCHH)(CCC)2	C(CH3)2(CCC)	C(CCC)(H)3	C(CCHH)(CCC)2	123.1637	1.838	4	123.1637	3.376	4	123.4467	2.769	36	123.2575	2.499	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[5,5,6]HH)(CCC)(CCO)	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[5,5,6]HH)(CCC)(CCO)	122.7090	2.350	6	122.7090	5.521	6	123.4467	2.769	36	123.2575	2.499	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[5,6]HH)(CCC)(CCO)	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[5,6]HH)(CCC)(CCO)	123.4305	2.040	6	123.4305	4.162	6	123.4467	2.769	36	123.2575	2.499	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[5]HH)(CCC)(CCO)	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[5]HH)(CCC)(CCO)	123.7387	0.908	12	123.7387	0.824	12	123.4467	2.769	36	123.2575	2.499	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CHHN)(CCC)(CCH)	C(CH3)2(CCC)	C(CCC)(H)3	C(CHHN)(CCC)(CCH)	123.8770	0.380	2	123.8770	0.145	2	123.4467	2.769	36	123.2575	2.499	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:O-3:C-3:	C(CH3)2(CCO)	C(CCC)(H)3	C(CCCH)(OZn2)(CCC)	C(CH3)2(CCO)	C(CCC)(H)3	C(CCCH)(OZn2)(CCC)	123.3618	0.803	8	123.3618	0.644	8	123.3618	0.644	8	123.2575	2.499	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:3:	O-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-3:C-3:	C(OLi3)(CH3)(CCC)	C(CCO)(H)3	C(CH3)(CCN)(CCO)	C(OLi3)(CH3)(CCC)	C(CCO)(H)3	C(CH3)(CCN)(CCO)	121.3440	0.158	3	121.3440	0.025	3	121.3440	0.025	3	123.2575	2.499	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:3:3:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	B-4:C-3:C-3:	C(SiC3)(CH3)(CBC)	C(CSiC)(H)3	C(BC[6a]N[6]Cl)(CC[6a]C)(CSiC)	C(SiC3)(CH3)(CBC)	C(CSiC)(H)3	C(BC[6a]N[6]Cl)(CC[6a]C)(CSiC)	121.3530	0.000	1	121.3530	0.000	1	121.3530	0.000	1	123.2575	2.499	48	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-4:C-4:C-3:	C(CBrHH)(CC3)(CCC)	C(CCC)(Br)(H)2	C(CBrHH)(CC3)(CCC)	C(CBrHH)(CC3)(CCC)	C(CCC)(Br)(H)2	C(CBrHH)(CC3)(CCC)	119.9640	0.000	1	119.9640	0.000	1	119.9640	0.000	1	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:F-1:F-1:F-1:	C-4:C-4:C-3:	C(CC[5a]CH)(CF3)(CCC)	C(CCC)(F)3	C(CH3)2(CCC)	C(CC[5a]CH)(CF3)(CCC)	C(CCC)(F)3	C(CH3)2(CCC)	118.6650	0.000	1	118.6650	0.000	1	118.6650	0.000	1	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CBHH)(CH3)(CCC)	C(CCC)(H)3	C(CHHP)(CH3)(CCC)	C(CBHH)(CH3)(CCC)	C(CCC)(H)3	C(CHHP)(CH3)(CCC)	120.3455	1.875	2	120.3455	3.514	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CB[5a]HH)(CH3)(CCC)	C(CCC)(H)3	C(CB[5a]HH)(CH3)(CCC)	C(CB[5a]HH)(CH3)(CCC)	C(CCC)(H)3	C(CB[5a]HH)(CH3)(CCC)	122.7900	0.000	1	122.7900	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	124.4135	1.105	2	124.4135	1.221	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCC)	123.4240	0.000	1	123.4240	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CH3)2(CCC)	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CH3)2(CCC)	123.8100	0.000	1	123.8100	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CHfHH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CHfHH)(CH3)(CCC)	124.4750	0.000	1	124.4750	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CP[6]HH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CP[6]HH)(CH3)(CCC)	124.4480	0.000	1	124.4480	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CSiHH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CSiHH)(CH3)(CCC)	120.3060	0.000	1	120.3060	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CZrHH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CZrHH)(CH3)(CCC)	123.7455	0.288	2	123.7455	0.083	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CC[5]HH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	123.7700	0.000	1	123.7700	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CH3)(CCC)	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCC)	C(CC[5]HH)(CH3)(CCC)	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCC)	121.4595	0.040	2	121.4595	0.002	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CC[6a]HN)(CH3)(CCC)	C(CCC)(H)3	C(CH3)2(CCC)	C(CC[6a]HN)(CH3)(CCC)	C(CCC)(H)3	C(CH3)2(CCC)	123.0325	0.299	2	123.0325	0.089	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CGe[5]HH)(CH3)(CCC)	C(CCC)(H)3	C(CGe[5]HH)(CH3)(CCC)	C(CGe[5]HH)(CH3)(CCC)	C(CCC)(H)3	C(CGe[5]HH)(CH3)(CCC)	122.0280	0.000	1	122.0280	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CH3)2(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	123.0975	0.773	2	123.0975	0.597	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CCHH)2(CCC)	C(CH3)2(CCC)	C(CCC)(H)3	C(CCHH)2(CCC)	123.3695	0.057	2	123.3695	0.003	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[5a]CH)(CF3)(CCC)	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[5a]CH)(CF3)(CCC)	123.9975	0.812	2	123.9975	0.660	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CCC)	C(CH3)2(CCC)	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CCC)	123.7775	1.378	4	123.7775	1.899	4	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CH3)2(CCC)	C(CCC)(H)3	C(CRhCH)(CH3)(CCC)	C(CH3)2(CCC)	C(CCC)(H)3	C(CRhCH)(CH3)(CCC)	123.1625	1.906	2	123.1625	3.632	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CHHP)(CH3)(CCC)	C(CCC)(H)3	C(CBHH)(CH3)(CCC)	C(CHHP)(CH3)(CCC)	C(CCC)(H)3	C(CBHH)(CH3)(CCC)	121.2095	1.083	2	121.2095	1.172	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CHHP)(CH3)(CCC)	C(CCC)(H)3	C(CHHP)(CH3)(CCC)	C(CHHP)(CH3)(CCC)	C(CCC)(H)3	C(CHHP)(CH3)(CCC)	123.7461	0.813	7	123.7461	0.661	7	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CHfHH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CHfHH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	120.8320	0.000	1	120.8320	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CIrHH)(CH3)(CCC)	C(CCC)(H)3	C(CIrHH)(CH3)(CCC)	C(CIrHH)(CH3)(CCC)	C(CCC)(H)3	C(CIrHH)(CH3)(CCC)	125.6286	0.701	16	125.6286	0.492	16	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CP[6]HH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CP[6]HH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	125.5410	0.000	1	125.5410	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CRhCH)(CH3)(CCC)	C(CCC)(H)3	C(CH3)2(CCC)	C(CRhCH)(CH3)(CCC)	C(CCC)(H)3	C(CH3)2(CCC)	122.5260	0.000	1	122.5260	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CSiHH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CSiHH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	123.0680	0.000	1	123.0680	0.000	1	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CSnHH)(CH3)(CCC)	C(CCC)(H)3	C(CSnHH)(CH3)(CCC)	C(CSnHH)(CH3)(CCC)	C(CCC)(H)3	C(CSnHH)(CH3)(CCC)	124.6276	0.635	10	124.6276	0.404	10	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(CZrHH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CZrHH)(CH3)(CCC)	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	119.4455	0.139	2	119.4455	0.019	2	123.7921	3.054	71	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	P-4:C-4:C-3:	C(CH3)2(CCP)	C(CCC)(H)3	C(PC[6a]3)(CHHS)(CCC)	C(CH3)2(CCP)	C(CCC)(H)3	C(PC[6a]3)(CHHS)(CCC)	123.9445	1.739	2	123.9445	3.023	2	122.2430	10.197	3	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	P-4:C-4:C-3:	C(CRuCC)(CH3)(CCP)	C(CCC)(H)3	C(PC[6a]2Ru)(CH3)(CCC)	C(CRuCC)(CH3)(CCP)	C(CCC)(H)3	C(PC[6a]2Ru)(CH3)(CCC)	118.8400	0.000	1	118.8400	0.000	1	122.2430	10.197	3	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:3:	P-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C(PC[6a]2Ru)(CH3)(CCC)	C(CCP)(H)3	C(CRuCC)(CH3)(CCP)	C(PC[6a]2Ru)(CH3)(CCC)	C(CCP)(H)3	C(CRuCC)(CH3)(CCP)	125.6150	0.000	1	125.6150	0.000	1	125.6150	0.000	1	123.6391	3.735	77	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CCCH)(CHHO)(CHH)	C(CCC)(OSi)(H)2	C(CCC)(H)2	C(CCCH)(CHHO)(CHH)	C(CCC)(OSi)(H)2	C(CCC)(H)2	122.8540	0.107	2	122.8540	0.012	2	121.6639	1.813	16	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHHO)(CHH)	C(CCC)(OC)(H)2	C(CCC)(H)2	C(CCHH)(CHHO)(CHH)	C(CCC)(OC)(H)2	C(CCC)(H)2	120.6130	1.584	3	120.6130	2.511	3	121.6639	1.813	16	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHHO)(CHH)	C(CCC)(ON)(H)2	C(CCC)(H)2	C(CCHH)(CHHO)(CHH)	C(CCC)(ON)(H)2	C(CCC)(H)2	121.0640	0.000	1	121.0640	0.000	1	121.6639	1.813	16	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CCHO)(CHHO)(CHH)	C(CCC)(OC)(H)2	C(CCC)(H)2	C(CCHO)(CHHO)(CHH)	C(CCC)(OC)(H)2	C(CCC)(H)2	120.7660	0.000	1	120.7660	0.000	1	121.6639	1.813	16	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]CO)(CHHO)(CHH)	C(CCC)(OH)(H)2	C(CCC)(H)2	C(CC[5]CO)(CHHO)(CHH)	C(CCC)(OH)(H)2	C(CCC)(H)2	121.7560	0.000	1	121.7560	0.000	1	121.6639	1.813	16	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHHO)(CHH)	C(CCC)(OC)(H)2	C(CCC)(H)2	C(CHHN)(CHHO)(CHH)	C(CCC)(OC)(H)2	C(CCC)(H)2	121.4757	0.261	3	121.4757	0.068	3	121.6639	1.813	16	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CH3)(CHH)	C(CCC)(OB)(H)2	C(CCC)(H)2	C(CHHO)(CH3)(CHH)	C(CCC)(OB)(H)2	C(CCC)(H)2	123.5140	0.000	1	123.5140	0.000	1	121.6639	1.813	16	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(CHHO)(CH3)(CHH)	C(CCC)(OC)(H)2	C(CCC)(H)2	C(CHHO)(CH3)(CHH)	C(CCC)(OC)(H)2	C(CCC)(H)2	121.8870	1.912	4	121.8870	3.658	4	121.6639	1.813	16	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:Se-2:H-1:H-1:	C-3:H-1:H-1:	C(CSeHH)(CH3)(CHH)	C(CCC)(SeW)(H)2	C(CCC)(H)2	C(CSeHH)(CH3)(CHH)	C(CCC)(SeW)(H)2	C(CCC)(H)2	120.3580	0.000	1	120.3580	0.000	1	120.3580	0.000	1	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CHHO)(CHH)	C(CC[5]C)(OH)(H)2	C(CC[5]C)(H)2	C(C[5]C[5,5]C[5]H)(CHHO)(CHH)	C(CC[5]C)(OH)(H)2	C(CC[5]C)(H)2	121.8470	0.000	1	121.8470	0.000	1	122.0805	0.109	2	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CHH)	C(CC[5]C)(OH)(H)2	C(CC[5]C)(H)2	C(C[5]C[5]2H)(CHHO)(CHH)	C(CC[5]C)(OH)(H)2	C(CC[5]C)(H)2	122.3140	0.000	1	122.3140	0.000	1	122.0805	0.109	2	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CHHO)(CHH)	C(CC[6]C)(OH)(H)2	C(CC[6]C)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(CHH)	C(CC[6]C)(OH)(H)2	C(CC[6]C)(H)2	123.1195	0.576	2	123.1195	0.332	2	121.7290	5.967	3	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2C)(CHHO)(CHH)	C(CC[6]C)(OC[6a])(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2C)(CHHO)(CHH)	C(CC[6]C)(OC[6a])(H)2	C(CC[6]C)(H)2	118.9480	0.000	1	118.9480	0.000	1	121.7290	5.967	3	121.6513	1.966	22	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:4:1:	C[6]-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(CHHO)(CCH)	C(CC[6]C)(OH)(H)2	C(CC[6]C)(CHHN)(H)	C(C[6]C[6]2H)(CHHO)(CCH)	C(CC[6]C)(OH)(H)2	C(CC[6]C)(CHHN)(H)	120.8260	0.812	2	120.8260	0.659	2	121.2837	0.958	3	121.2837	0.958	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:4:1:	C[6]-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-4:H-1:	C(C[6]C[6]O[6]H)(CHHO)(CCH)	C(CC[6]C)(OH)(H)2	C(CC[6]C)(CCHH)(H)	C(C[6]C[6]O[6]H)(CHHO)(CCH)	C(CC[6]C)(OH)(H)2	C(CC[6]C)(CCHH)(H)	122.1990	0.000	1	122.1990	0.000	1	121.2837	0.958	3	121.2837	0.958	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	3:4:3:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-4:C-3:	C(CHHO)(CF3)(CCC)	C(CCC)(OC)(H)2	C(CC[6a]O)(CH3)(CCC)	C(CHHO)(CF3)(CCC)	C(CCC)(OC)(H)2	C(CC[6a]O)(CH3)(CCC)	123.1420	0.000	1	123.1420	0.000	1	123.1420	0.000	1	123.1420	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHO)(CCH)	C(CCC)(OC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CHHO)(CCH)	C(CCC)(OC)(H)2	C(CCHH)(CCC)(H)	121.9110	2.173	5	121.9110	4.720	5	120.4777	9.003	13	120.3894	8.419	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHO)(CCH)	C(CCC)(OH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CHHO)(CCH)	C(CCC)(OH)(H)2	C(CCHH)(CCC)(H)	120.7980	0.000	1	120.7980	0.000	1	120.4777	9.003	13	120.3894	8.419	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CHHO)(CCH)	C(CCC)(OH)(H)2	C(CHHO)(CCC)(H)	C(CC[5]HO)(CHHO)(CCH)	C(CCC)(OH)(H)2	C(CHHO)(CCC)(H)	120.2560	0.000	1	120.2560	0.000	1	120.4777	9.003	13	120.3894	8.419	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CHHO)(CCH)	C(CCC)(OH)(H)2	C(CHHO)(CCC)(H)	C(CC[6a]HH)(CHHO)(CCH)	C(CCC)(OH)(H)2	C(CHHO)(CCC)(H)	123.7080	0.000	1	123.7080	0.000	1	120.4777	9.003	13	120.3894	8.419	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)(CH3)(CCH)	C(CCC)(OH)(H)2	C(CCHH)(CCC)(H)	C(CHHO)(CH3)(CCH)	C(CCC)(OH)(H)2	C(CCHH)(CCC)(H)	117.1697	4.179	3	117.1697	17.463	3	120.4777	9.003	13	120.3894	8.419	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(CHHO)2(CCH)	C(CCC)(OH)(H)2	C(CC[6a]HH)(CCC)(H)	C(CHHO)2(CCH)	C(CCC)(OH)(H)2	C(CC[6a]HH)(CCC)(H)	120.1920	0.611	2	120.1920	0.373	2	120.4777	9.003	13	120.3894	8.419	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	4:3:1:	C[5]-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CHHO)(CCH)	C(CC[5]C)(OH)(H)2	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CHHO)(CCH)	C(CC[5]C)(OH)(H)2	C(CC[5]HH)(CC[5]C)(H)	119.2410	0.000	1	119.2410	0.000	1	119.2410	0.000	1	120.3894	8.419	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:2:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:S-2:H-1:H-1:	C-4:C-4:C-3:	C(CHHS)2(CCC)	C(CCC)(SC)(H)2	C(CHHS)2(CCC)	C(CHHS)2(CCC)	C(CCC)(SC)(H)2	C(CHHS)2(CCC)	122.2500	0.248	4	122.2500	0.062	4	122.2500	0.062	4	122.2500	0.062	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:C-3:F-1:H-1:	C-3:H-1:H-1:	C(CCFH)(CH3)(CHH)	C(CC[6a]O)(CCC)(F)(H)	C(CCC)(H)2	C(CCFH)(CH3)(CHH)	C(CC[6a]O)(CCC)(F)(H)	C(CCC)(H)2	118.5300	0.249	2	118.5300	0.062	2	118.5300	0.062	2	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCC)(COO)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CCC)(COO)(H)2	C(CCC)(H)2	120.1262	1.427	4	120.1262	2.037	4	120.3094	1.695	5	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CC[3]O)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CC[3]O)(CCC)(H)2	C(CCC)(H)2	121.0420	0.000	1	121.0420	0.000	1	120.3094	1.695	5	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHHN)(CHH)	C(CCC)(NCS)(H)2	C(CCC)(H)2	C(CCHH)(CHHN)(CHH)	C(CCC)(NCS)(H)2	C(CCC)(H)2	119.1553	0.968	3	119.1553	0.936	3	121.0053	4.834	6	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)2(CHH)	C(CCC)(NCC)(H)2	C(CCC)(H)2	C(CHHN)2(CHH)	C(CCC)(NCC)(H)2	C(CCC)(H)2	122.8553	0.939	3	122.8553	0.882	3	121.0053	4.834	6	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]C[5])(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]C[5])(CCC)(H)2	C(CCC)(H)2	122.1530	0.000	1	122.1530	0.000	1	122.1530	0.000	1	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]HH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)2	C(CC[6a]HH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)2	123.7883	0.262	4	123.7883	0.069	4	122.6761	1.647	12	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6a]HH)2(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)2	C(CC[6a]HH)2(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)2	122.1200	1.224	8	122.1200	1.498	8	122.6761	1.647	12	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	In-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CInHH)(CH3)(CHH)	C(InCC)(CCC)(H)2	C(CCC)(H)2	C(CInHH)(CH3)(CHH)	C(InCC)(CCC)(H)2	C(CCC)(H)2	123.2047	1.139	6	123.2047	1.298	6	123.2047	1.298	6	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CH3)(CHH)	C(NC[5a]S)(CCC)(H)2	C(CCC)(H)2	C(CHHN)(CH3)(CHH)	C(NC[5a]S)(CCC)(H)2	C(CCC)(H)2	120.2090	0.000	1	120.2090	0.000	1	121.2985	1.237	6	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CH3)(CHH)	C(NPdC)(CCC)(H)2	C(CCC)(H)2	C(CHHN)(CH3)(CHH)	C(NPdC)(CCC)(H)2	C(CCC)(H)2	122.4615	1.248	2	122.4615	1.558	2	121.2985	1.237	6	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)(CHHO)(CHH)	C(NC[6a]S)(CCC)(H)2	C(CCC)(H)2	C(CHHN)(CHHO)(CHH)	C(NC[6a]S)(CCC)(H)2	C(CCC)(H)2	120.8863	0.336	3	120.8863	0.113	3	121.2985	1.237	6	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CCHH)(CHH)	C(N[5]C[5,6a]O[5])(CCC)(H)2	C(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	C(N[5]C[5,6a]O[5])(CCC)(H)2	C(CCC)(H)2	119.4980	0.000	1	119.4980	0.000	1	121.5682	5.580	5	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CCHH)(CHH)	C(N[5]C[5]N[5])(CCC)(H)2	C(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	C(N[5]C[5]N[5])(CCC)(H)2	C(CCC)(H)2	120.2190	0.000	1	120.2190	0.000	1	121.5682	5.580	5	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CH3)(CHH)	C(N[5]C[5]2)(CCC)(H)2	C(CCC)(H)2	C(CN[5]HH)(CH3)(CHH)	C(N[5]C[5]2)(CCC)(H)2	C(CCC)(H)2	122.7080	2.482	3	122.7080	6.159	3	121.5682	5.580	5	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]2)(CCC)(H)2	C(CCC)(H)2	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]2)(CCC)(H)2	C(CCC)(H)2	122.0349	1.307	8	122.0349	1.709	8	121.6500	0.925	18	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CCC)(H)2	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CCC)(H)2	121.6505	0.294	4	121.6505	0.086	4	121.6500	0.925	18	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	C(CCC)(H)2	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	C(CCC)(H)2	121.1365	0.384	6	121.1365	0.147	6	121.6500	0.925	18	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CH3)(CHH)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(H)2	C(CN[6]HH)(CH3)(CHH)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(H)2	121.1615	0.762	2	121.1615	0.580	2	121.1615	0.580	2	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	Se-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CSeHH)(CH3)(CHH)	C(SeMo2)(CCC)(H)2	C(CCC)(H)2	C(CSeHH)(CH3)(CHH)	C(SeMo2)(CCC)(H)2	C(CCC)(H)2	120.5630	0.199	3	120.5630	0.040	3	120.5713	0.027	4	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:C-3:	Se-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CSeHH)(CH3)(CHH)	C(SeMoW)(CCC)(H)2	C(CCC)(H)2	C(CSeHH)(CH3)(CHH)	C(SeMoW)(CCC)(H)2	C(CCC)(H)2	120.5960	0.000	1	120.5960	0.000	1	120.5713	0.027	4	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(CHH)	C(CC[5]C)(COO)(H)2	C(CC[5]C)(H)2	C(C[5]C[5]2C)(CCHH)(CHH)	C(CC[5]C)(COO)(H)2	C(CC[5]C)(H)2	119.8690	0.000	1	119.8690	0.000	1	120.4875	0.765	2	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]C)(CCC)(H)2	C(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]C)(CCC)(H)2	C(CC[5]C)(H)2	121.1060	0.000	1	121.1060	0.000	1	120.4875	0.765	2	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2C)(CN[5a]HH)(CHH)	C(N[5a]C[5a]2)(CC[6]C)(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2C)(CN[5a]HH)(CHH)	C(N[5a]C[5a]2)(CC[6]C)(H)2	C(CC[6]C)(H)2	122.7610	0.000	1	122.7610	0.000	1	122.7610	0.000	1	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:	P[5]-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:	C(P[5]N[5]2O)(CCHH)(CHH)	C(CP[5]C)(COO)(H)2	C(CP[5]C)(H)2	C(P[5]N[5]2O)(CCHH)(CHH)	C(CP[5]C)(COO)(H)2	C(CP[5]C)(H)2	121.8620	0.000	1	121.8620	0.000	1	121.8620	0.000	1	121.6010	2.419	71	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:N-2:H-1:	C(CCHH)(CH3)(CHN)	C(CC[6a]O)(CCC)(H)2	C(CCC)(NN)(H)	C(CCHH)(CH3)(CHN)	C(CC[6a]O)(CCC)(H)2	C(CCC)(NN)(H)	119.5780	0.089	2	119.5780	0.008	2	119.5780	0.008	2	119.9707	3.697	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:2:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:O-2:H-1:	C(CHHN)2(CHO)	C(NC[6a]C)(CCC)(H)2	C(CCC)(OSi)(H)	C(CHHN)2(CHO)	C(NC[6a]C)(CCC)(H)2	C(CCC)(OSi)(H)	120.9260	1.732	4	120.9260	2.999	4	120.9260	2.999	4	119.9707	3.697	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:2:1:	P-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:O-2:O-1:	C(PC[6a]3)(CCHH)(COO)	C(CCP)(COO)(H)2	C(CCP)(OC)(O)	C(PC[6a]3)(CCHH)(COO)	C(CCP)(COO)(H)2	C(CCP)(OC)(O)	116.9350	0.000	1	116.9350	0.000	1	116.9350	0.000	1	119.9707	3.697	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(CCH)(H)2	C(CCC)(COO)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(CCH)(H)2	C(CCC)(COO)(H)	130.6730	0.000	1	130.6730	0.000	1	122.2715	31.510	4	121.8814	18.605	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)2(H)2	C(CCC)(CNN)(H)	C(CCHH)(CH3)(CCH)	C(CCC)2(H)2	C(CCC)(CNN)(H)	119.4470	0.642	2	119.4470	0.412	2	122.2715	31.510	4	121.8814	18.605	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)2(CCH)	C(CCC)2(H)2	C(CC[6a]C)(CCC)(H)	C(CCHH)2(CCH)	C(CCC)2(H)2	C(CC[6a]C)(CCC)(H)	119.5190	0.000	1	119.5190	0.000	1	122.2715	31.510	4	121.8814	18.605	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CHHN)(CH3)(CCH)	C(NC[6a]2)(CCC)(H)2	C(CC[6a]O)(CCC)(H)	C(CHHN)(CH3)(CCH)	C(NC[6a]2)(CCC)(H)2	C(CC[6a]O)(CCC)(H)	122.0940	0.000	1	122.0940	0.000	1	122.0940	0.000	1	121.8814	18.605	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:C-3:H-1:	C(C[5]C[5]2W)(CCHH)(CCH)	C(CC[6a]O)(CC[5]C)(H)2	C(CC[6a]O)(CC[5]C)(H)	C(C[5]C[5]2W)(CCHH)(CCH)	C(CC[6a]O)(CC[5]C)(H)2	C(CC[6a]O)(CC[5]C)(H)	123.7220	0.000	1	123.7220	0.000	1	123.7220	0.000	1	121.8814	18.605	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:	C[6]-4:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C(C[6a]C[6a]2)(CC[6]C)(H)	118.2680	0.000	1	118.2680	0.000	1	118.2680	0.000	1	121.8814	18.605	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	3:4:1:	C[6]-4:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(CN[5]HH)(CCH)	C(N[5]C[5,5,6]C[5])(CC[6]C)(H)2	C(CC[6]C)(CH3)(H)	C(C[6]C[6]2H)(CN[5]HH)(CCH)	C(N[5]C[5,5,6]C[5])(CC[6]C)(H)2	C(CC[6]C)(CH3)(H)	119.5740	0.000	1	119.5740	0.000	1	119.5740	0.000	1	119.5740	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)	C(CCC)2(H)2	C(CCHH)(CCC)(H)	C(CCCH)(CCHH)(CCH)	C(CCC)2(H)2	C(CCHH)(CCC)(H)	119.5650	0.000	1	119.5650	0.000	1	123.5807	10.192	4	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(CCH)(H)2	C(CHHN)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(CCH)(H)2	C(CHHN)(CCC)(H)	126.6000	0.000	1	126.6000	0.000	1	123.5807	10.192	4	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6a]C)(CCC)(H)2	C(CH3)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[6a]C)(CCC)(H)2	C(CH3)(CCC)(H)	122.5240	0.000	1	122.5240	0.000	1	123.5807	10.192	4	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)2(CCH)	C(CCC)(CCH)(H)2	C(CCHH)(CCC)(H)	C(CCHH)2(CCH)	C(CCC)(CCH)(H)2	C(CCHH)(CCC)(H)	125.6340	0.000	1	125.6340	0.000	1	123.5807	10.192	4	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CHHN)(CCC)(H)	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CHHN)(CCC)(H)	125.0325	3.447	2	125.0325	11.883	2	122.6838	11.414	4	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C(CCHH)(CCC)(H)	119.9520	0.000	1	119.9520	0.000	1	122.6838	11.414	4	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C(CCHO)(CCC)(H)	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C(CCHO)(CCC)(H)	120.7180	0.000	1	120.7180	0.000	1	122.6838	11.414	4	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6,6a]C[6])(CCC)(H)2	C(CHHN)(CCC)(H)	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6,6a]C[6])(CCC)(H)2	C(CHHN)(CCC)(H)	124.4120	0.000	1	124.4120	0.000	1	122.8012	0.889	5	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6]2)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6]2)(CCC)(H)2	C(CCHH)(CCC)(H)	122.3985	0.323	4	122.3985	0.104	4	122.8012	0.889	5	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[6a]HH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCHH)(CCC)(H)	122.4592	2.676	4	122.4592	7.163	4	122.6428	5.541	5	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CHHO)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CHHO)(CCC)(H)	C(CC[6a]HH)(CHHO)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CHHO)(CCC)(H)	123.3770	0.000	1	123.3770	0.000	1	122.6428	5.541	5	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CH3)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CHHN)(CH3)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CCHH)(CCC)(H)	118.9760	0.000	1	118.9760	0.000	1	118.9760	0.000	1	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	N[6]-4:C-4:C-3:	C-3:C-3:H-1:H-1:	B-4:C-3:H-1:	C(N[6]C[6]2H)(CCHH)(CBH)	C(CN[6]C)(CCH)(H)2	C(BC[6a]2C)(CN[6]C)(H)	C(N[6]C[6]2H)(CCHH)(CBH)	C(CN[6]C)(CCH)(H)2	C(BC[6a]2C)(CN[6]C)(H)	123.6210	0.000	1	123.6210	0.000	1	124.0832	0.431	4	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	N[6]-4:C-4:C-3:	C-3:C-3:H-1:H-1:	B-4:C-3:H-1:	C(N[6]C[6]2H)(CCHH)(CBH)	C(CN[6]C)(CCH)(H)2	C(BC[6a]2H)(CN[6]C)(H)	C(N[6]C[6]2H)(CCHH)(CBH)	C(CN[6]C)(CCH)(H)2	C(BC[6a]2H)(CN[6]C)(H)	124.3810	0.000	1	124.3810	0.000	1	124.0832	0.431	4	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	N[6]-4:C-4:C-3:	C-3:C-3:H-1:H-1:	B-4:C-3:H-1:	C(N[6]C[6]2H)(CCHH)(CBH)	C(CN[6]C)(CCH)(H)2	C(BC[6a]2O)(CN[6]C)(H)	C(N[6]C[6]2H)(CCHH)(CBH)	C(CN[6]C)(CCH)(H)2	C(BC[6a]2O)(CN[6]C)(H)	124.1655	0.989	2	124.1655	0.979	2	124.0832	0.431	4	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:	Si-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C(SiC[6a]CC)(CCHH)(CCH)	C(CN[5a]O)(CSiC)(H)2	C(CC[6a]SiH)(CSiC)(H)	C(SiC[6a]CC)(CCHH)(CCH)	C(CN[5a]O)(CSiC)(H)2	C(CC[6a]SiH)(CSiC)(H)	121.5340	0.000	1	121.5340	0.000	1	121.5340	0.000	1	122.8800	5.092	24	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:4:3:	C-4:C-4:C-3:	B[5a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CB[5a]HH)(CH3)(CCC)	C(B[5a]N[5a]2)(CCC)(H)2	C(CB[5a]HH)(CH3)(CCC)	C(CB[5a]HH)(CH3)(CCC)	C(B[5a]N[5a]2)(CCC)(H)2	C(CB[5a]HH)(CH3)(CCC)	123.9780	0.000	1	123.9780	0.000	1	123.9780	0.000	1	123.2134	1.887	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CCC)(CCH)(H)2	C(CC[5]HH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CCC)(CCH)(H)2	C(CC[5]HH)(CH3)(CCC)	121.8970	0.000	1	121.8970	0.000	1	122.8266	2.215	8	123.2134	1.887	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CC[6a]N)(CCC)(H)2	C(CH3)2(CCC)	C(CCHH)(CH3)(CCC)	C(CC[6a]N)(CCC)(H)2	C(CH3)2(CCC)	122.8000	0.000	1	122.8000	0.000	1	122.8266	2.215	8	123.2134	1.887	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CHfN)(CCC)(H)2	C(CHfHH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CHfN)(CCC)(H)2	C(CHfHH)(CH3)(CCC)	124.0290	0.000	1	124.0290	0.000	1	122.8266	2.215	8	123.2134	1.887	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CZrN)(CCC)(H)2	C(CCHH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CZrN)(CCC)(H)2	C(CCHH)(CH3)(CCC)	121.2635	0.166	2	121.2635	0.028	2	122.8266	2.215	8	123.2134	1.887	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CZrN)(CCC)(H)2	C(CZrHH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CZrN)(CCC)(H)2	C(CZrHH)(CH3)(CCC)	124.6185	1.167	2	124.6185	1.363	2	122.8266	2.215	8	123.2134	1.887	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)	C(CCC)2(H)2	C(CH3)2(CCC)	C(CCHH)2(CCC)	C(CCC)2(H)2	C(CH3)2(CCC)	122.1230	0.000	1	122.1230	0.000	1	122.8266	2.215	8	123.2134	1.887	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-3:P-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHP)(CH3)(CCC)	C(CCC)(PCC)(H)2	C(CHHP)(CH3)(CCC)	C(CHHP)(CH3)(CCC)	C(CCC)(PCC)(H)2	C(CHHP)(CH3)(CCC)	124.2280	0.218	4	124.2280	0.048	4	124.2280	0.048	4	123.2134	1.887	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:1:1:	4:4:3:	C-4:C-4:C-3:	C[5]-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2)(CCC)(H)2	C(CCHH)(CH3)(CCC)	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2)(CCC)(H)2	C(CCHH)(CH3)(CCC)	121.4850	0.000	1	121.4850	0.000	1	121.4850	0.000	1	123.2134	1.887	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:2:1:	3:2:1:	C-4:Si-4:C-3:	C-3:C-3:O-2:H-1:	C-3:C-2:H-1:	C(CCHO)(SiC3)(CCH)	C(CSiC)(CNO)(OH)(H)	C(CSiC)(CC)(H)	C(CCHO)(SiC3)(CCH)	C(CSiC)(CNO)(OH)(H)	C(CSiC)(CC)(H)	117.3080	0.000	1	117.3080	0.000	1	117.3080	0.000	1	117.3080	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:2:1:	3:3:1:	C[6]-4:C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:C-3:H-1:	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	C(C[6a]C[6a]2)(CC[6]C)(OH)(H)	C(CC[6]C)(CCH)(H)	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	C(C[6a]C[6a]2)(CC[6]C)(OH)(H)	C(CC[6]C)(CCH)(H)	119.6500	0.000	1	119.6500	0.000	1	119.6500	0.000	1	119.6500	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCC)(CCO)(OH)(H)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCC)(CCO)(OH)(H)	C(CCCH)(CCC)(H)	120.4690	0.000	1	120.4690	0.000	1	120.4690	0.000	1	119.5115	1.834	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:2:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-2:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(NC)(H)	C(CCCH)(CCC)(H)	C(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(NC)(H)	C(CCCH)(CCC)(H)	118.5540	0.000	1	118.5540	0.000	1	118.5540	0.000	1	119.5115	1.834	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CH3)(CHH)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	C(CCC)(H)2	C(CC[6a]HN)(CH3)(CHH)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	C(CCC)(H)2	118.4370	2.826	2	118.4370	7.984	2	119.9507	10.866	3	120.6865	9.410	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(H)2	C(CC[6a]HN)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(H)2	122.9780	0.000	1	122.9780	0.000	1	119.9507	10.866	3	120.6865	9.410	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:	C-4:P-4:C-3:	C[6a]-3:N-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HN)(PO3)(CHH)	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	C(CCP)(H)2	C(CC[6a]HN)(PO3)(CHH)	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	C(CCP)(H)2	122.8940	0.000	1	122.8940	0.000	1	122.8940	0.000	1	120.6865	9.410	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	3:2:1:	C-4:Si-4:C-3:	C[6a]-3:N-3:C-3:H-1:	C-3:C-2:H-1:	C(CC[6a]HN)(SiC3)(CCH)	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	C(CSiC)(CC)(H)	C(CC[6a]HN)(SiC3)(CCH)	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	C(CSiC)(CC)(H)	118.2010	0.000	1	118.2010	0.000	1	118.2010	0.000	1	118.2010	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)2(H)	C(CCC)(CNN)(H)	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)2(H)	C(CCC)(CNN)(H)	120.9070	0.000	1	120.9070	0.000	1	119.1250	6.351	2	119.1250	6.351	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	3:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:C-3:H-1:	C-3:C-3:H-1:	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(CCC)2(H)	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(CCC)2(H)	117.3430	0.000	1	117.3430	0.000	1	119.1250	6.351	2	119.1250	6.351	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	3:3:2:	C-4:C-4:C-3:	C[6a]-3:C-3:C-3:H-1:	C-3:C-3:C-2:	C(CC[6a]CH)(CH3)(CCC)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C(CN[5]O)(CCC)(CN)	C(CC[6a]CH)(CH3)(CCC)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C(CN[5]O)(CCC)(CN)	122.0940	0.000	1	122.0940	0.000	1	122.0940	0.000	1	122.0940	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	3:3:3:	C-4:C-4:C-3:	C-3:C-3:C-3:H-1:	C-3:C-3:C-3:	C(CCCH)(CH3)(CCC)	C(CCC)(CCH)(COO)(H)	C(CC[6a]C)(CCC)(COO)	C(CCCH)(CH3)(CCC)	C(CCC)(CCH)(COO)(H)	C(CC[6a]C)(CCC)(COO)	116.9610	0.000	1	116.9610	0.000	1	116.9610	0.000	1	116.9610	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CH3)(CCC)(H)	C(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CH3)(CCC)(H)	121.0505	1.832	2	121.0505	3.357	2	121.0505	3.357	2	119.4463	9.398	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	4:3:1:	C-4:Si-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HN)(SiC3)(CCH)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	C(CCCH)(CSiC)(H)	C(CC[6a]HN)(SiC3)(CCH)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	C(CCCH)(CSiC)(H)	116.2380	0.000	1	116.2380	0.000	1	116.2380	0.000	1	119.4463	9.398	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:1:	4:4:3:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C(CC[6a]HN)(CH3)(CCC)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CH3)2(CCC)	C(CC[6a]HN)(CH3)(CCC)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CH3)2(CCC)	121.9695	0.234	2	121.9695	0.055	2	121.9695	0.055	2	121.9695	0.055	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:3:2:	4:3:3:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:O-2:	C-4:C-3:C-3:	C(CC[6a]2O)(CH3)(CCC)	C(C[6a]C[6a]2)2(CCC)(OB)	C(CH3)(CCC)2	C(CC[6a]2O)(CH3)(CCC)	C(C[6a]C[6a]2)2(CCC)(OB)	C(CH3)(CCC)2	120.3870	0.069	2	120.3870	0.005	2	120.3870	0.005	2	120.3870	0.005	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C-4:C-3:	C[6a]-3:C-3:C-4:H-1:	C-3:C-3:H-1:	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C(CC[5]C)(CCH)(H)	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C(CC[5]C)(CCH)(H)	122.2920	0.000	1	122.2920	0.000	1	122.2920	0.000	1	122.2920	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:1:1:	C[4]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(CHH)	C(CC[4]C)(CCHH)(H)2	C(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C(CC[4]C)(CCHH)(H)2	C(CC[4]C)(H)2	120.4950	0.670	2	120.4950	0.449	2	120.4950	0.449	2	120.7174	1.634	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:1:1:	C[5,5,6]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CHH)	C(CC[5,5,6]C)(CCHH)(H)2	C(CC[5,5,6]C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CHH)	C(CC[5,5,6]C)(CCHH)(H)2	C(CC[5,5,6]C)(H)2	121.2220	0.000	1	121.2220	0.000	1	121.2220	0.000	1	120.7174	1.634	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)2	120.8785	1.682	2	120.8785	2.830	2	120.7050	2.480	8	120.7174	1.634	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)2	119.8030	0.672	3	119.8030	0.451	3	120.7050	2.480	8	120.7174	1.634	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]C)(CHHN)(H)2	C(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]C)(CHHN)(H)2	C(CC[5]C)(H)2	120.2895	0.777	2	120.2895	0.604	2	120.7050	2.480	8	120.7174	1.634	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHH)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)2	123.8950	0.000	1	123.8950	0.000	1	120.7050	2.480	8	120.7174	1.634	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CHH)	C(CC[6]C)(CCHH)(H)2	C(CC[6]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CHH)	C(CC[6]C)(CCHH)(H)2	C(CC[6]C)(H)2	119.3370	0.000	1	119.3370	0.000	1	120.2350	1.613	2	120.7174	1.634	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CHH)	C(CC[6]C)(CCHH)(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2H)(CCHH)(CHH)	C(CC[6]C)(CCHH)(H)2	C(CC[6]C)(H)2	121.1330	0.000	1	121.1330	0.000	1	120.2350	1.613	2	120.7174	1.634	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-3:Si-4:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(CSiHH)(CHH)	C(CC[6]C)(SiC3)(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2H)(CSiHH)(CHH)	C(CC[6]C)(SiC3)(H)2	C(CC[6]C)(H)2	121.7210	0.000	1	121.7210	0.000	1	121.7210	0.000	1	120.7174	1.634	14	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:3:1:	C[6]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:H-1:	C(C[6]C[5,6]C[6]H)(CCHH)(CCH)	C(CC[6]C)(CCHH)(H)2	C(CC[6]C)(COO)(H)	C(C[6]C[5,6]C[6]H)(CCHH)(CCH)	C(CC[6]C)(CCHH)(H)2	C(CC[6]C)(COO)(H)	123.4930	0.000	1	123.4930	0.000	1	123.9090	0.346	2	123.9090	0.346	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:3:1:	C[6]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-3:H-1:	C(C[6]C[6,6]C[6]H)(CCHH)(CCH)	C(CC[6]C)(CCHH)(H)2	C(CC[6]C)(COO)(H)	C(C[6]C[6,6]C[6]H)(CCHH)(CCH)	C(CC[6]C)(CCHH)(H)2	C(CC[6]C)(COO)(H)	124.3250	0.000	1	124.3250	0.000	1	123.9090	0.346	2	123.9090	0.346	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:4:1:	C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CCH)	C(CC[5]C)(CHHO)(H)2	C(CC[5]C)(CCHH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(CCH)	C(CC[5]C)(CHHO)(H)2	C(CC[5]C)(CCHH)(H)	122.3570	0.143	2	122.3570	0.020	2	122.3570	0.020	2	121.2663	0.944	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:4:1:	C[6]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(CCHH)(CCH)	C(CC[6]C)(CCCH)(H)2	C(CC[6]C)(CCHH)(H)	C(C[6]C[6]2H)(CCHH)(CCH)	C(CC[6]C)(CCCH)(H)2	C(CC[6]C)(CCHH)(H)	120.8300	0.760	5	120.8300	0.578	5	120.8300	0.578	5	121.2663	0.944	7	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	3:4:4:	C[5]-4:C-4:C-3:	C-3:C-4:H-1:H-1:	C-3:C-4:C-4:	C(C[5]C[5]N[5]H)(CCHH)(CCC)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(CH3)2	C(C[5]C[5]N[5]H)(CCHH)(CCC)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(CH3)2	123.3040	0.000	1	123.3040	0.000	1	123.3040	0.000	1	123.3040	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:1:1:	4:4:3:	Si-4:C-4:C-3:	C-3:C-4:H-1:H-1:	P-4:C-4:C-3:	C(SiC[6a]NN)(CCHH)(CCP)	C(CSiC)(CH3)(H)2	C(PC[5,6]RhN)(CCHH)(CSiC)	C(SiC[6a]NN)(CCHH)(CCP)	C(CSiC)(CH3)(H)2	C(PC[5,6]RhN)(CCHH)(CSiC)	119.5280	0.000	1	119.5280	0.000	1	119.5280	0.000	1	119.5280	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CCCH)(CHH)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CCCH)(CHH)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCC)(H)2	121.9125	0.078	2	121.9125	0.006	2	121.6178	4.328	5	122.1733	3.203	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCC)(H)2	119.9930	0.000	1	119.9930	0.000	1	121.6178	4.328	5	122.1733	3.203	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(CCC)(H)2	124.7770	0.000	1	124.7770	0.000	1	121.6178	4.328	5	122.1733	3.203	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CCC)(H)2	119.4940	0.000	1	119.4940	0.000	1	121.6178	4.328	5	122.1733	3.203	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:	C-4:C-4:C-3:	N-3:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCHN)(CH3)(CHH)	C(NC[6a]H)(CHHN)(CCC)(H)	C(CCC)(H)2	C(CCHN)(CH3)(CHH)	C(NC[6a]H)(CHHN)(CCC)(H)	C(CCC)(H)2	122.7210	0.000	1	122.7210	0.000	1	122.7210	0.000	1	122.1733	3.203	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:	C-4:P-4:C-3:	C[6a]-3:P-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]HP)(PC[6a]2O)(CHH)	C(C[6a]C[6a]2)(PC[6a]2O)(CCP)(H)	C(CCP)(H)2	C(CC[6a]HP)(PC[6a]2O)(CHH)	C(C[6a]C[6a]2)(PC[6a]2O)(CCP)(H)	C(CCP)(H)2	124.6840	0.000	1	124.6840	0.000	1	124.6840	0.000	1	122.1733	3.203	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:	C-4:P[4]-4:C-3:	C[6a]-3:P[6]-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	C(CP[4]C)(H)2	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	C(CP[4]C)(H)2	122.0330	0.352	2	122.0330	0.124	2	122.0330	0.124	2	122.1733	3.203	9	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:1:	3:3:1:	C-4:S-4:C-3:	C[5a]-3:C-4:C-3:H-1:	C-3:N-3:H-1:	C(CC[5a]CH)(SC[6a]OO)(CHN)	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CCS)(NCC)(H)	C(CC[5a]CH)(SC[6a]OO)(CHN)	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CCS)(NCC)(H)	127.8430	0.000	1	127.8430	0.000	1	127.8430	0.000	1	127.8430	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:1:	4:3:1:	C-4:S-4:C-3:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CN[5a]CH)(SC[6a]OO)(CCH)	C(N[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CCHO)(CCS)(H)	C(CN[5a]CH)(SC[6a]OO)(CCH)	C(N[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CCHO)(CCS)(H)	128.2170	0.000	1	128.2170	0.000	1	128.2170	0.000	1	128.2170	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:1:	4:4:3:	C-4:C-4:C-3:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CC[5a]CH)(CF3)(CCC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CH3)2(CCC)	C(CC[5a]CH)(CF3)(CCC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CH3)2(CCC)	124.7110	0.000	1	124.7110	0.000	1	124.7110	0.000	1	124.7110	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:3:2:	3:2:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:O-2:	C-3:O-2:O-1:	C(CC[6a]CO)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C(CCC)(OC)(O)	C(CC[6a]CO)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C(CCC)(OC)(O)	109.6020	0.000	1	109.6020	0.000	1	109.6020	0.000	1	109.6020	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:4:3:	3:1:1:	C-4:C-4:C-3:	C-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CH3)(CHH)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CCC)(H)2	C(CC3)(CH3)(CHH)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CCC)(H)2	124.3870	0.000	1	124.3870	0.000	1	124.3870	0.000	1	123.0393	1.365	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	3:4:4:3:	3:1:1:	C-4:C-4:C-3:	N[5]-3:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CN[5]CC)(CH3)(CHH)	C(N[5]C[5,6a]O[5])(CH3)2(CCC)	C(CCC)(H)2	C(CN[5]CC)(CH3)(CHH)	C(N[5]C[5,6a]O[5])(CH3)2(CCC)	C(CCC)(H)2	122.3655	0.080	2	122.3655	0.006	2	122.3655	0.006	2	123.0393	1.365	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	2:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	I-2:C-3:H-1:	C(CCHH)(CH3)(CHI)	C(CH3)(CCC)(H)2	C(IC[6a])(CCC)(H)	C(CCHH)(CH3)(CHI)	C(CH3)(CCC)(H)2	C(IC[6a])(CCC)(H)	127.0390	0.014	2	127.0390	0.000	2	127.0390	0.000	2	127.0390	0.000	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	As-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CAsHH)(CH3)(CHH)	C(AsPdCC)(CCC)(H)2	C(CCC)(H)2	C(CAsHH)(CH3)(CHH)	C(AsPdCC)(CCC)(H)2	C(CCC)(H)2	120.4800	0.769	12	120.4800	0.591	12	120.5864	0.522	15	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	As-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CAsHH)(CH3)(CHH)	C(AsPtCC)(CCC)(H)2	C(CCC)(H)2	C(CAsHH)(CH3)(CHH)	C(AsPtCC)(CCC)(H)2	C(CCC)(H)2	121.0120	0.262	3	121.0120	0.069	3	120.5864	0.522	15	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCCH)(CCHH)(CHH)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	C(CCCH)(CCHH)(CHH)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	122.8610	2.800	2	122.8610	7.841	2	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCCH)(CCHH)(CHH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)2	C(CCCH)(CCHH)(CHH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)2	123.1227	1.191	4	123.1227	1.418	4	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCCH)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCC)(H)2	C(CCCH)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCC)(H)2	123.3650	0.000	1	123.3650	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CC3)(CHH)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CC3)(CHH)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	120.1490	0.000	1	120.1490	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	121.7553	0.877	3	121.7553	0.769	3	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CCHO)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CCHO)(CCC)(H)2	C(CCC)(H)2	122.4970	0.000	1	122.4970	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)2	122.6125	1.118	2	122.6125	1.250	2	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CH3)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CH3)(CCC)(H)2	C(CCC)(H)2	123.0525	0.647	2	123.0525	0.419	2	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CHHO)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CHHO)(CCC)(H)2	C(CCC)(H)2	121.5910	0.000	1	121.5910	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCCH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CCCH)(CCC)(H)2	C(CCC)(H)2	124.4330	0.000	1	124.4330	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCCO)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CCCO)(CCC)(H)2	C(CCC)(H)2	120.0510	0.000	1	120.0510	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCHO)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CCHO)(CCC)(H)2	C(CCC)(H)2	120.0220	0.000	1	120.0220	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCHS)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CCHS)(CCC)(H)2	C(CCC)(H)2	120.9620	0.000	1	120.9620	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)2	122.5035	2.292	2	122.5035	5.252	2	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)2	124.1600	0.000	1	124.1600	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CC[6a]HH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CC[6a]HH)(CCC)(H)2	C(CCC)(H)2	130.3050	0.000	1	130.3050	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CC[6a]HO)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CC[6a]HO)(CCC)(H)2	C(CCC)(H)2	121.7840	0.000	1	121.7840	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CGaHH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CH3)(CHH)	C(CGaHH)(CCC)(H)2	C(CCC)(H)2	117.6890	0.000	1	117.6890	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHHN)(CHH)	C(CC[6a]2C)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHHN)(CHH)	C(CC[6a]2C)(CCC)(H)2	C(CCC)(H)2	123.5510	0.000	1	123.5510	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHHN)(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHHN)(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CCC)(H)2	122.9685	0.122	2	122.9685	0.015	2	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHHO)(CHH)	C(CCCH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHHO)(CHH)	C(CCCH)(CCC)(H)2	C(CCC)(H)2	121.5680	0.000	1	121.5680	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHHO)(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHHO)(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CCC)(H)2	122.5180	0.000	1	122.5180	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(CHHO)(CHH)	C(CClCH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)(CHHO)(CHH)	C(CClCH)(CCC)(H)2	C(CCC)(H)2	123.6525	0.432	2	123.6525	0.187	2	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)2(CHH)	C(CC3)(CCC)(H)2	C(CCC)(H)2	C(CCHH)2(CHH)	C(CC3)(CCC)(H)2	C(CCC)(H)2	120.9555	0.820	2	120.9555	0.672	2	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)2(CHH)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	C(CCHH)2(CHH)	C(CCHH)(CCC)(H)2	C(CCC)(H)2	122.3065	2.262	2	122.3065	5.117	2	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)2(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CCC)(H)2	C(CCHH)2(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CCC)(H)2	123.5475	0.008	2	123.5475	0.000	2	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCC)(H)2	124.2390	0.000	1	124.2390	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HO)(CCHH)(CHH)	C(CC[3]HH)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HO)(CCHH)(CHH)	C(CC[3]HH)(CCC)(H)2	C(CCC)(H)2	121.1442	0.446	4	121.1442	0.199	4	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HO)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCC)(H)2	C(CC[6]HO)(CCHH)(CHH)	C(CH3)(CCC)(H)2	C(CCC)(H)2	123.6820	0.000	1	123.6820	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCo2C)(CCHH)(CHH)	C(CC3)(CCC)(H)2	C(CCC)(H)2	C(CCo2C)(CCHH)(CHH)	C(CC3)(CCC)(H)2	C(CCC)(H)2	122.1780	1.084	3	122.1780	1.175	3	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CCHH)(CHH)	C(CC[6]CC)(CCC)(H)2	C(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	C(CC[6]CC)(CCC)(H)2	C(CCC)(H)2	122.0550	0.000	1	122.0550	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[5]HH)(CCHH)(CHH)	C(CC[6a]C[5]C)(CCC)(H)2	C(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	C(CC[6a]C[5]C)(CCC)(H)2	C(CCC)(H)2	122.2180	0.000	1	122.2180	0.000	1	122.4437	3.412	51	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:I-1:	C(CCHH)(CC3)(CHI)	C(CCHH)(CCC)(H)2	C(CCC)(H)(I)	C(CCHH)(CC3)(CHI)	C(CCHH)(CCC)(H)2	C(CCC)(H)(I)	123.8310	0.000	1	123.8310	0.000	1	121.4500	8.477	5	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:I-1:	C(CCHH)(CH3)(CHI)	C(CCCH)(CCC)(H)2	C(CCC)(H)(I)	C(CCHH)(CH3)(CHI)	C(CCCH)(CCC)(H)2	C(CCC)(H)(I)	123.4430	0.000	2	123.4430	0.000	2	121.4500	8.477	5	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:I-1:	C(CCHH)(CH3)(CHI)	C(CClCH)(CCC)(H)2	C(CCC)(H)(I)	C(CCHH)(CH3)(CHI)	C(CClCH)(CCC)(H)2	C(CCC)(H)(I)	118.2665	0.158	2	118.2665	0.025	2	121.4500	8.477	5	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5,5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5,5]HH)(CH3)(CHH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(H)2	C(CCC)(H)2	C(CC[5,5]HH)(CH3)(CHH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(H)2	C(CCC)(H)2	122.0590	0.000	1	122.0590	0.000	1	122.0590	0.000	1	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(CHH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CCHH)(CHH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CCC)(H)2	120.5020	0.000	1	120.5020	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CCHO)(CHH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CCHO)(CHH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCC)(H)2	122.9260	0.000	1	122.9260	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CCHO)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CCHO)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)2	122.0350	0.223	2	122.0350	0.050	2	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CC[5]HO)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CC[5]HO)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)2	123.2495	1.034	2	123.2495	1.070	2	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CC[6]HH)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CC[6]HH)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)2	121.1605	0.115	2	121.1605	0.013	2	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CCC)(H)2	123.4230	0.000	1	123.4230	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,5a]C[5]H)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,5a]C[5]H)(CCC)(H)2	C(CCC)(H)2	120.3970	0.000	1	120.3970	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]2Fe)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]2Fe)(CCC)(H)2	C(CCC)(H)2	122.8500	0.000	1	122.8500	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C(CCC)(H)2	121.1477	1.246	3	121.1477	1.552	3	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCC)(H)2	123.7345	0.363	2	123.7345	0.132	2	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CCC)(H)2	120.2880	1.215	2	120.2880	1.476	2	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5a]C[5])(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5a]C[5])(CCC)(H)2	C(CCC)(H)2	120.5500	0.000	1	120.5500	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(H)2	119.3280	0.000	1	119.3280	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(H)2	120.3200	0.000	1	120.3200	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)2	121.0280	0.000	1	121.0280	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CCC)(H)2	121.1190	0.000	1	121.1190	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]N[5,6]C[5]H)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CH3)(CHH)	C(C[5]N[5,6]C[5]H)(CCC)(H)2	C(CCC)(H)2	121.4150	0.000	1	121.4150	0.000	1	121.5932	1.870	24	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CC[6]HH)(CHH)	C(C[6]C[6]2H)(CCC)(H)2	C(CCC)(H)2	C(CC[5]HH)(CC[6]HH)(CHH)	C(C[6]C[6]2H)(CCC)(H)2	C(CCC)(H)2	120.1640	0.197	2	120.1640	0.039	2	121.0654	0.654	14	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6,6]C[6]H)(CCC)(H)2	C(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6,6]C[6]H)(CCC)(H)2	C(CCC)(H)2	121.7554	0.547	5	121.7554	0.299	5	121.0654	0.654	14	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]2C)(CCC)(H)2	C(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]2C)(CCC)(H)2	C(CCC)(H)2	120.5320	0.000	1	120.5320	0.000	1	121.0654	0.654	14	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]2O)(CCC)(H)2	C(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]2O)(CCC)(H)2	C(CCC)(H)2	121.2720	0.000	1	121.2720	0.000	1	121.0654	0.654	14	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]N[6]C)(CCC)(H)2	C(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]N[6]C)(CCC)(H)2	C(CCC)(H)2	120.3580	0.000	1	120.3580	0.000	1	121.0654	0.654	14	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CCC)(H)2	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CCC)(H)2	121.2890	0.204	2	121.2890	0.041	2	121.0654	0.654	14	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CC[6]HH)2(CHH)	C(C[6]C[6]2H)(CCC)(H)2	C(CCC)(H)2	C(CC[6]HH)2(CHH)	C(C[6]C[6]2H)(CCC)(H)2	C(CCC)(H)2	120.5355	1.316	2	120.5355	1.732	2	121.0654	0.654	14	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHN)2(CHH)	C(NCCH)(CCC)(H)2	C(CCC)(H)2	C(CHHN)2(CHH)	C(NCCH)(CCC)(H)2	C(CCC)(H)2	121.1570	0.000	1	121.1570	0.000	1	121.1570	0.000	1	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	N[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CN[6]HH)(CH3)(CHH)	C(N[6]C[6]2C)(CCC)(H)2	C(CCC)(H)2	C(CN[6]HH)(CH3)(CHH)	C(N[6]C[6]2C)(CCC)(H)2	C(CCC)(H)2	118.2810	0.000	1	118.2810	0.000	1	118.2810	0.000	1	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:C-3:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CHHP)2(CHH)	C(PPdCC)(CCC)(H)2	C(CCC)(H)2	C(CHHP)2(CHH)	C(PPdCC)(CCC)(H)2	C(CCC)(H)2	122.0840	0.878	2	122.0840	0.771	2	122.0840	0.771	2	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C-4:P-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CCHH)(PO3)(CHH)	C(CCHN)(CCP)(H)2	C(CCP)(H)2	C(CCHH)(PO3)(CHH)	C(CCHN)(CCP)(H)2	C(CCP)(H)2	123.0560	0.000	1	123.0560	0.000	1	123.0560	0.000	1	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C[4]-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(CHH)	C(CC[3]HH)(CC[4]C)(H)2	C(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C(CC[3]HH)(CC[4]C)(H)2	C(CC[4]C)(H)2	119.4730	0.953	2	119.4730	0.909	2	119.9491	0.428	16	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C[4]-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(CHH)	C(CC[6]HH)(CC[4]C)(H)2	C(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C(CC[6]HH)(CC[4]C)(H)2	C(CC[4]C)(H)2	120.0171	0.620	14	120.0171	0.385	14	119.9491	0.428	16	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]HH)(CC[5]C)(H)2	C(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]HH)(CC[5]C)(H)2	C(CC[5]C)(H)2	120.9735	0.786	10	120.9735	0.618	10	120.9903	0.576	14	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]HO)(CC[5]C)(H)2	C(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C(CC[5]HO)(CC[5]C)(H)2	C(CC[5]C)(H)2	121.0323	0.799	4	121.0323	0.639	4	120.9903	0.576	14	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CC[6]HH)(CHH)	C(C[6]C[5,6]C[6]H)(CC[5]C)(H)2	C(CC[5]C)(H)2	C(C[5]C[5,5]O[5]H)(CC[6]HH)(CHH)	C(C[6]C[5,6]C[6]H)(CC[5]C)(H)2	C(CC[5]C)(H)2	122.6140	0.297	2	122.6140	0.088	2	122.6140	0.088	2	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(CCHH)(CHH)	C(CC[3]HO)(CC[6]C)(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2H)(CCHH)(CHH)	C(CC[3]HO)(CC[6]C)(H)2	C(CC[6]C)(H)2	123.2640	0.000	1	123.2640	0.000	1	123.2640	0.000	1	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	C[6]-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(C[6]C[6]2H)(CC[6]HH)(CHH)	C(C[6]C[6]2H)(CC[6]C)(H)2	C(CC[6]C)(H)2	C(C[6]C[6]2H)(CC[6]HH)(CHH)	C(C[6]C[6]2H)(CC[6]C)(H)2	C(CC[6]C)(H)2	122.4770	1.677	2	122.4770	2.813	2	122.4770	2.813	2	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(POsCC)(CCHH)(CHH)	C(COsCH)(CCP)(H)2	C(CCP)(H)2	C(POsCC)(CCHH)(CHH)	C(COsCH)(CCP)(H)2	C(CCP)(H)2	124.4680	0.000	2	124.4680	0.000	2	124.4680	0.000	2	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	S-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(SC[6a]OO)(CCHH)(CHH)	C(CC[6a]HN)(CCS)(H)2	C(CCS)(H)2	C(SC[6a]OO)(CCHH)(CHH)	C(CC[6a]HN)(CCS)(H)2	C(CCS)(H)2	125.1225	0.906	2	125.1225	0.820	2	125.1225	0.820	2	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:	Si-4:C-4:C-3:	C[4]-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(SiC[6a]CC)(CC[4]HH)(CHH)	C(C[4]C[4,4]C[4]H)(CSiC)(H)2	C(CSiC)(H)2	C(SiC[6a]CC)(CC[4]HH)(CHH)	C(C[4]C[4,4]C[4]H)(CSiC)(H)2	C(CSiC)(H)2	122.3050	0.000	1	122.3050	0.000	1	122.3050	0.000	1	121.6163	2.912	155	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:	C(CCHH)(CH3)(CHO)	C(CCCH)(CCC)(H)2	C(CCC)(OC)(H)	C(CCHH)(CH3)(CHO)	C(CCCH)(CCC)(H)2	C(CCC)(OC)(H)	123.9230	0.526	2	123.9230	0.277	2	123.9230	0.277	2	120.2350	24.969	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:C-2:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CCC)(CN)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CCC)(CN)(H)	119.7270	0.000	1	119.7270	0.000	1	119.7270	0.000	1	120.2350	24.969	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:1:	C-4:N-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-1:	C(CCHH)(NH3)(COO)	C(CCHH)(CCN)(H)2	C(CCN)(OH)(O)	C(CCHH)(NH3)(COO)	C(CCHH)(CCN)(H)2	C(CCN)(OH)(O)	113.3670	0.000	1	113.3670	0.000	1	113.3670	0.000	1	120.2350	24.969	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-2:C-2:	C(CCHH)(CH3)(CCC)	C(CCHH)(CCC)(H)2	C(CCC)(CN)2	C(CCHH)(CH3)(CCC)	C(CCHH)(CCC)(H)2	C(CCC)(CN)2	120.6960	0.000	1	120.6960	0.000	1	120.8702	0.132	4	120.6608	0.318	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-2:C-2:	C(CCHH)(CH3)(CCC)	C(CC[6a]HH)(CCC)(H)2	C(CCC)(CN)2	C(CCHH)(CH3)(CCC)	C(CC[6a]HH)(CCC)(H)2	C(CCC)(CN)2	120.6460	0.000	1	120.6460	0.000	1	120.8702	0.132	4	120.6608	0.318	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-2:C-2:	C(CCHH)2(CCC)	C(CCCH)(CCC)(H)2	C(CCC)(CN)2	C(CCHH)2(CCC)	C(CCCH)(CCC)(H)2	C(CCC)(CN)2	121.0695	0.486	2	121.0695	0.236	2	120.8702	0.132	4	120.6608	0.318	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:2:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-2:	C(CCHH)(CH3)(COO)	C(CC3)(CCC)(H)2	C(CCC)(OC)2	C(CCHH)(CH3)(COO)	C(CC3)(CCC)(H)2	C(CCC)(OC)2	119.8230	0.000	1	119.8230	0.000	1	119.8230	0.000	1	120.6608	0.318	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(CCH)(H)	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(CCH)(H)	123.2480	0.000	1	123.2480	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCCO)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(CCH)(H)	C(CCCO)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(CCH)(H)	121.2530	0.000	1	121.2530	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCCO)(CCHH)(CCH)	C(CCHO)(CCC)(H)2	C(CCC)(CCH)(H)	C(CCCO)(CCHH)(CCH)	C(CCHO)(CCC)(H)2	C(CCC)(CCH)(H)	121.6950	0.000	1	121.6950	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CC3)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)2(H)	C(CCHH)(CC3)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)2(H)	123.0130	0.000	1	123.0130	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(CCH)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(CCH)(H)	120.7530	0.000	1	120.7530	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(CCO)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(CCO)(H)	122.9425	0.431	2	122.9425	0.185	2	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(COO)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(COO)(H)	124.3244	1.330	9	124.3244	1.768	9	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6]O)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6]O)(CCC)(H)	123.9980	0.000	1	123.9980	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(CCC)(CCH)(H)	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(CCC)(CCH)(H)	120.4550	0.000	1	120.4550	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CC[5]O)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CC[5]O)(CCC)(H)	125.5090	0.000	1	125.5090	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(COO)(H)	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(COO)(H)	120.1116	1.509	16	120.1116	2.277	16	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6]HO)(CCC)(H)2	C(CCC)(COO)(H)	C(CCHH)(CH3)(CCH)	C(CC[6]HO)(CCC)(H)2	C(CCC)(COO)(H)	118.8940	0.000	1	118.8940	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6a]CH)(CCC)(H)2	C(CCC)(CCO)(H)	C(CCHH)(CH3)(CCH)	C(CC[6a]CH)(CCC)(H)2	C(CCC)(CCO)(H)	121.0300	0.000	1	121.0300	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CH3)(CCC)(H)2	C(CCC)(COO)(H)	C(CCHH)(CH3)(CCH)	C(CH3)(CCC)(H)2	C(CCC)(COO)(H)	119.3160	0.000	1	119.3160	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CHHO)(CCC)(H)2	C(CCC)(CCO)(H)	C(CCHH)(CH3)(CCH)	C(CHHO)(CCC)(H)2	C(CCC)(CCO)(H)	124.8220	0.000	1	124.8220	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CHHO)(CCC)(H)2	C(CCC)(CNO)(H)	C(CCHH)(CH3)(CCH)	C(CHHO)(CCC)(H)2	C(CCC)(CNO)(H)	119.3237	1.099	3	119.3237	1.208	3	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CCHH)2(CCH)	C(CCHH)(CCC)(H)2	C(CC[6a]C)(CCC)(H)	C(CCHH)2(CCH)	C(CCHH)(CCC)(H)2	C(CC[6a]C)(CCC)(H)	123.4490	0.000	1	123.4490	0.000	1	121.6743	5.396	43	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CCC)(COO)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CCC)(COO)(H)	117.8140	0.000	1	117.8140	0.000	1	119.4210	1.217	4	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CCC)(CCO)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CCC)(CCO)(H)	119.8580	0.000	1	119.8580	0.000	1	119.4210	1.217	4	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(CCH)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(CCH)(H)	119.6960	0.000	1	119.6960	0.000	1	119.4210	1.217	4	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]O[5]2H)(CCC)(H)2	C(CCC)(COO)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]O[5]2H)(CCC)(H)2	C(CCC)(COO)(H)	120.3160	0.000	1	120.3160	0.000	1	119.4210	1.217	4	121.4826	5.410	47	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:	C(CCHH)(CH3)(CCC)	C(CC[6a]HH)(CCC)(H)2	C(CC[6a]C)(CCC)(COO)	C(CCHH)(CH3)(CCC)	C(CC[6a]HH)(CCC)(H)2	C(CC[6a]C)(CCC)(COO)	124.3580	0.000	1	124.3580	0.000	1	124.3580	0.000	1	124.3580	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	119.7150	0.000	1	119.7150	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]HO)(CCC)(H)	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]HO)(CCC)(H)	120.5703	0.244	3	120.5703	0.059	3	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CC3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CC3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	122.2680	0.000	1	122.2680	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CF3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CF3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	125.8410	0.000	1	125.8410	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)2	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)2	C(CCCH)(CCC)(H)	122.0728	1.799	5	122.0728	3.237	5	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)2	C(CCHH)(CCC)(H)	122.3220	0.000	1	122.3220	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCCH)(CCC)(H)	122.0300	1.635	5	122.0300	2.673	5	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	121.0987	1.061	36	121.0987	1.127	36	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCHO)(CCC)(H)	118.8010	0.000	1	118.8010	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	121.5040	1.316	3	121.5040	1.732	3	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6,6]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6,6]HH)(CCC)(H)	120.6710	0.000	1	120.6710	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6]HH)(CCC)(H)	120.3280	0.154	2	120.3280	0.024	2	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6]HO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6]HO)(CCC)(H)	119.7280	1.037	2	119.7280	1.075	2	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6a]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CC[6a]HH)(CCC)(H)	121.3978	1.841	5	121.3978	3.391	5	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CHHN)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CHHN)(CCC)(H)	126.5060	0.392	2	126.5060	0.153	2	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CHHO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CHHO)(CCC)(H)	124.4770	0.000	1	124.4770	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CN[6]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CN[6]HH)(CCC)(H)	120.2700	0.000	1	120.2700	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CCHO)(CCC)(H)2	C(CHHO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CCHO)(CCC)(H)2	C(CHHO)(CCC)(H)	119.5810	0.000	1	119.5810	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	120.6750	0.177	2	120.6750	0.031	2	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(CCHO)(CCC)(H)	119.9340	0.000	1	119.9340	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	121.9065	3.094	2	121.9065	9.570	2	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[4]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[4]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	119.0246	0.266	5	119.0246	0.071	5	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	120.5575	0.597	18	120.5575	0.357	18	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCHO)(CCC)(H)	120.0380	0.000	1	120.0380	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	125.0680	1.348	2	125.0680	1.816	2	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[5]HO)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[5]HO)(CCC)(H)2	C(CCHH)(CCC)(H)	120.3560	0.177	2	120.3560	0.031	2	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[5]HO)(CCC)(H)2	C(CCHO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[5]HO)(CCC)(H)2	C(CCHO)(CCC)(H)	117.6200	0.000	1	117.6200	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[5a]CH)(CCC)(H)2	C(CC[5a]C[6a]H)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[5a]CH)(CCC)(H)2	C(CC[5a]C[6a]H)(CCC)(H)	127.3540	0.421	2	127.3540	0.178	2	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	120.7603	0.824	23	120.7603	0.678	23	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(CC[6]HH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(CC[6]HH)(CCC)(H)	121.6308	2.864	5	121.6308	8.202	5	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(CC[6]HO)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(CC[6]HO)(CCC)(H)	120.3570	0.000	1	120.3570	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6a]HN)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CH3)(CCH)	C(CC[6a]HN)(CCC)(H)2	C(CCHH)(CCC)(H)	121.4350	2.534	2	121.4350	6.423	2	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHO)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CHHO)(CCH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	120.8310	0.646	5	120.8310	0.417	5	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(CHHO)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CHHO)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCHH)(CCC)(H)	124.9815	0.756	2	124.9815	0.571	2	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)2(CCH)	C(CHHO)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CCHH)2(CCH)	C(CHHO)(CCC)(H)2	C(CCHH)(CCC)(H)	124.0480	0.000	1	124.0480	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CMoCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CC3)(CCC)(H)	C(CMoCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CC3)(CCC)(H)	124.0740	0.000	1	124.0740	0.000	1	121.2495	3.270	148	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	S-4:C-3:H-1:	C(CCCH)(CCHH)(CHS)	C(CCHH)(CCC)(H)2	C(SC[6a]NO)(CCC)(H)	C(CCCH)(CCHH)(CHS)	C(CCHH)(CCC)(H)2	C(SC[6a]NO)(CCC)(H)	116.7835	1.412	2	116.7835	1.994	2	116.7835	1.994	2	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:O-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(H)(O)	C(CH3)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(H)(O)	C(CH3)(CCC)(H)	122.4950	0.000	1	122.4950	0.000	1	122.4950	0.000	1	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5,5,6]HH)(CH3)(CCH)	C(C[5,5,6]C[5,6]2O[5,5])(CCC)(H)2	C(CCHO)(CCC)(H)	C(CC[5,5,6]HH)(CH3)(CCH)	C(C[5,5,6]C[5,6]2O[5,5])(CCC)(H)2	C(CCHO)(CCC)(H)	119.2140	1.133	2	119.2140	1.283	2	119.2140	1.283	2	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	122.3040	0.000	1	122.3040	0.000	1	121.2485	15.830	13	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCHH)(CCC)(H)	119.9673	3.972	6	119.9673	15.779	6	121.2485	15.830	13	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CCHH)(CCC)(H)	123.6740	0.000	1	123.6740	0.000	1	121.2485	15.830	13	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	130.1690	0.000	1	130.1690	0.000	1	121.2485	15.830	13	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CC[5]HH)(CCC)(H)	122.3610	0.000	1	122.3610	0.000	1	121.2485	15.830	13	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]C)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]C)(CCC)(H)2	C(CCHH)(CCC)(H)	118.7640	0.000	1	118.7640	0.000	1	121.2485	15.830	13	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCHH)(CCC)(H)	118.6700	0.000	1	118.6700	0.000	1	121.2485	15.830	13	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCHO)(CCC)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCHO)(CCC)(H)	120.4850	0.000	1	120.4850	0.000	1	121.2485	15.830	13	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	P-4:C-3:H-1:	C(CC[5]HH)(CH3)(CHP)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(PO3)(CCC)(H)	C(CC[5]HH)(CH3)(CHP)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(PO3)(CCC)(H)	120.9300	0.000	1	120.9300	0.000	1	120.9300	0.000	1	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6,6a]N[6]H)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6,6a]N[6]H)(CCC)(H)2	C(CCHH)(CCC)(H)	119.2840	0.000	1	119.2840	0.000	1	122.4757	7.934	3	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CCHH)(CCC)(H)	124.0715	0.767	2	124.0715	0.589	2	122.4757	7.934	3	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHN)(CH3)(CCH)	C(NCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	C(CHHN)(CH3)(CCH)	C(NCHH)(CCC)(H)2	C(CCHH)(CCC)(H)	117.0660	0.000	1	117.0660	0.000	1	117.0660	0.000	1	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	P-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHP)(CH3)(CCH)	C(PC3)(CCC)(H)2	C(CBHH)(CCC)(H)	C(CHHP)(CH3)(CCH)	C(PC3)(CCC)(H)2	C(CBHH)(CCC)(H)	121.8630	0.000	1	121.8630	0.000	1	121.8630	0.000	1	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CC[5,5]HO)(CHHS)(CCH)	C(SC[6a]OO)(CCC)(H)2	C(CC[3]CH)(CCC)(H)	C(CC[5,5]HO)(CHHS)(CCH)	C(SC[6a]OO)(CCC)(H)2	C(CC[3]CH)(CCC)(H)	116.8480	0.000	1	116.8480	0.000	1	117.7580	1.656	2	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:C-4:C-3:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CHHS)(CH3)(CCH)	C(SC[6a]OO)(CCC)(H)2	C(CC[6a]HH)(CCC)(H)	C(CHHS)(CH3)(CCH)	C(SC[6a]OO)(CCC)(H)2	C(CC[6a]HH)(CCC)(H)	118.6680	0.000	1	118.6680	0.000	1	117.7580	1.656	2	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:P-4:C-3:	C[5]-4:C-3:H-1:H-1:	B-4:C-3:H-1:	C(CC[5]HH)(PC3)(CBH)	C(C[5]C[5,6a]2C)(CCP)(H)2	C(BC[6a]2C)(CCP)(H)	C(CC[5]HH)(PC3)(CBH)	C(C[5]C[5,6a]2C)(CCP)(H)2	C(BC[6a]2C)(CCP)(H)	123.1790	0.000	1	123.1790	0.000	1	123.5015	0.208	2	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:P-4:C-3:	C[5]-4:C-3:H-1:H-1:	B-4:C-3:H-1:	C(CC[5]HH)(PC[6a]3)(CBH)	C(C[5]C[5,6a]2C)(CCP)(H)2	C(BC[6a]2C)(CCP)(H)	C(CC[5]HH)(PC[6a]3)(CBH)	C(C[5]C[5,6a]2C)(CCP)(H)2	C(BC[6a]2C)(CCP)(H)	123.8240	0.000	1	123.8240	0.000	1	123.5015	0.208	2	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	C-4:Si-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(CCHH)(SiC3)(CCH)	C(CHHO)(CSiC)(H)2	C(CCCH)(CSiC)(H)	C(CCHH)(SiC3)(CCH)	C(CHHO)(CSiC)(H)2	C(CCCH)(CSiC)(H)	116.3650	0.000	1	116.3650	0.000	1	116.3650	0.000	1	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	N-4:C-4:C-3:	C-4:C-3:H-1:H-1:	B-4:C-3:H-1:	C(NC[6a]CC)(CCHH)(CBH)	C(CCHH)(CCN)(H)2	C(BC[6a]3)(CCN)(H)	C(NC[6a]CC)(CCHH)(CBH)	C(CCHH)(CCN)(H)2	C(BC[6a]3)(CCN)(H)	128.8440	0.000	1	128.8440	0.000	1	128.8440	0.000	1	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	B-4:C-3:H-1:	C(PC[6a]3)(CCHH)(CBH)	C(CCHH)(CCP)(H)2	C(BC[6a]2C)(CCP)(H)	C(PC[6a]3)(CCHH)(CBH)	C(CCHH)(CCP)(H)2	C(BC[6a]2C)(CCP)(H)	128.9050	0.000	1	128.9050	0.000	1	128.8200	0.014	2	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	B-4:C-3:H-1:	C(PC[6a]3)(CCHH)(CBH)	C(CC[6a]HH)(CCP)(H)2	C(BC[6a]3)(CCP)(H)	C(PC[6a]3)(CCHH)(CBH)	C(CC[6a]HH)(CCP)(H)2	C(BC[6a]3)(CCP)(H)	128.7350	0.000	1	128.7350	0.000	1	128.8200	0.014	2	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(PC[6a]2S)(CCHH)(CCH)	C(CHHP)(CCP)(H)2	C(CCHH)(CCP)(H)	C(PC[6a]2S)(CCHH)(CCH)	C(CHHP)(CCP)(H)2	C(CCHH)(CCP)(H)	123.8400	0.000	1	123.8400	0.000	1	123.8400	0.000	1	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:I-1:	C(PC[6a]2O)(CCHH)(CCI)	C(CCHH)(CCP)(H)2	C(CHHO)(CCP)(I)	C(PC[6a]2O)(CCHH)(CCI)	C(CCHH)(CCP)(H)2	C(CHHO)(CCP)(I)	124.8570	0.000	1	124.8570	0.000	1	124.8570	0.000	1	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:	S-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C(SC[6a]OO)(CCHH)(CCH)	C(CH3)(CCS)(H)2	C(CCHO)(CCS)(H)	C(SC[6a]OO)(CCHH)(CCH)	C(CH3)(CCS)(H)2	C(CCHO)(CCS)(H)	125.3860	0.000	1	125.3860	0.000	1	125.3860	0.000	1	121.3245	5.661	183	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:2:	B-4:C-4:C-3:	C-4:C-3:H-1:H-1:	P-4:C-3:C-2:	C(BC[6a]3)(CCHH)(CCP)	C(CCHH)(CBC)(H)2	C(PC[6a]3)(CBC)(CC)	C(BC[6a]3)(CCHH)(CCP)	C(CCHH)(CBC)(H)2	C(PC[6a]3)(CBC)(CC)	118.8290	0.000	1	118.8290	0.000	1	118.8290	0.000	1	118.8290	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CAl2C)(CCHH)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CAlC)(CCC)	C(CAl2C)(CCHH)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CAlC)(CCC)	114.9440	0.000	1	114.9440	0.000	1	119.5755	42.902	2	122.0383	39.647	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:	C(CFe2S)(CCHH)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CFeO)(CCC)	C(CFe2S)(CCHH)(CCC)	C(CH3)(CCC)(H)2	C(CCHH)(CFeO)(CCC)	124.2070	0.000	1	124.2070	0.000	1	119.5755	42.902	2	122.0383	39.647	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	Si-4:C-3:C-3:	C(CRuCH)(CCHH)(CSiC)	C(CCHH)(CCC)(H)2	C(SiC[6a]2O)(CRuH)(CCC)	C(CRuCH)(CCHH)(CSiC)	C(CCHH)(CCC)(H)2	C(SiC[6a]2O)(CRuH)(CCC)	126.9640	0.000	1	126.9640	0.000	1	126.9640	0.000	1	122.0383	39.647	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	B-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CBHH)(CH3)(CCC)	C(BC[6a]3)(CCC)(H)2	C(CHHP)(CH3)(CCC)	C(CBHH)(CH3)(CCC)	C(BC[6a]3)(CCC)(H)2	C(CHHP)(CH3)(CCC)	125.2760	0.595	2	125.2760	0.354	2	125.2760	0.354	2	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CC3)(CCC)(H)2	C(CSiHH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CC3)(CCC)(H)2	C(CSiHH)(CH3)(CCC)	124.3100	0.000	1	124.3100	0.000	1	115.0401	18.170	14	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)(CH3)(CCC)	C(CC[6]CH)(CCC)(H)2	C(CP[6]HH)(CH3)(CCC)	C(CCHH)(CH3)(CCC)	C(CC[6]CH)(CCC)(H)2	C(CP[6]HH)(CH3)(CCC)	121.0690	0.000	1	121.0690	0.000	1	115.0401	18.170	14	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCHH)2(CCC)	C(CC[5]CH)(CCC)(H)2	C(CH3)2(CCC)	C(CCHH)2(CCC)	C(CC[5]CH)(CCC)(H)2	C(CH3)2(CCC)	122.6850	0.000	1	122.6850	0.000	1	115.0401	18.170	14	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCu2C)(CCHH)(CCC)	C(CCHH)(CCC)(H)2	C(CCu2C)(CCHH)(CCC)	C(CCu2C)(CCHH)(CCC)	C(CCHH)(CCC)(H)2	C(CCu2C)(CCHH)(CCC)	112.7932	0.997	6	112.7932	0.994	6	115.0401	18.170	14	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CCu2C)(CCHH)(CCC)	C(CH3)(CCC)(H)2	C(CCu2C)(CCHH)(CCC)	C(CCu2C)(CCHH)(CCC)	C(CH3)(CCC)(H)2	C(CCu2C)(CCHH)(CCC)	113.1476	0.761	5	113.1476	0.579	5	115.0401	18.170	14	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C(CCHH)2(CCP)	C(CH3)(CCC)(H)2	C(PCuCC)(CCHH)(CCC)	C(CCHH)2(CCP)	C(CH3)(CCC)(H)2	C(PCuCC)(CCHH)(CCC)	124.1020	2.061	2	124.1020	4.246	2	124.1020	4.246	2	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CH3)(CCC)	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2C)(CCC)(H)2	C(CC[5]HH)(CH3)(CCC)	128.4940	0.000	1	128.4940	0.000	1	128.2770	0.094	2	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CH3)(CCC)	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2H)(CCC)(H)2	C(CC[5]HH)(CH3)(CCC)	128.0600	0.000	1	128.0600	0.000	1	128.2770	0.094	2	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	Ge[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CGe[5]HH)(CH3)(CCC)	C(Ge[5]C[5]2N)(CCC)(H)2	C(CGe[5]HH)(CH3)(CCC)	C(CGe[5]HH)(CH3)(CCC)	C(Ge[5]C[5]2N)(CCC)(H)2	C(CGe[5]HH)(CH3)(CCC)	123.0040	0.000	1	123.0040	0.000	1	123.0040	0.000	1	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	N-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHN)2(CCC)	C(NH3)(CCC)(H)2	C(CHHN)2(CCC)	C(CHHN)2(CCC)	C(NH3)(CCC)(H)2	C(CHHN)2(CCC)	122.7030	0.000	1	122.7030	0.000	1	122.7030	0.000	1	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	P-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHP)(CH3)(CCC)	C(PC3)(CCC)(H)2	C(CBHH)(CH3)(CCC)	C(CHHP)(CH3)(CCC)	C(PC3)(CCC)(H)2	C(CBHH)(CH3)(CCC)	122.1705	0.971	2	122.1705	0.943	2	121.9225	0.444	6	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	P-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CHHP)(CH3)(CCC)	C(PC[6]NiC)(CCC)(H)2	C(CHHP)(CH3)(CCC)	C(CHHP)(CH3)(CCC)	C(PC[6]NiC)(CCC)(H)2	C(CHHP)(CH3)(CCC)	121.7985	0.603	4	121.7985	0.364	4	121.9225	0.444	6	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	P[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CP[6]HH)(CH3)(CCC)	C(P[6]C[6]2W)(CCC)(H)2	C(CCHH)(CH3)(CCC)	C(CP[6]HH)(CH3)(CCC)	C(P[6]C[6]2W)(CCC)(H)2	C(CCHH)(CH3)(CCC)	120.6710	0.000	1	120.6710	0.000	1	120.6710	0.000	1	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:C-3:	Si-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(CSiHH)(CH3)(CCC)	C(SiC3)(CCC)(H)2	C(CCHH)(CH3)(CCC)	C(CSiHH)(CH3)(CCC)	C(SiC3)(CCC)(H)2	C(CCHH)(CH3)(CCC)	122.9850	0.000	1	122.9850	0.000	1	122.9850	0.000	1	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(PCuCC)(CCHH)(CCC)	C(CH3)(CCP)(H)2	C(CCHH)2(CCP)	C(PCuCC)(CCHH)(CCC)	C(CH3)(CCP)(H)2	C(CCHH)2(CCP)	121.4250	0.000	1	121.4250	0.000	1	121.4250	0.000	1	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	Si-4:C-4:C-3:	C(PC[5,6]RhN)(CCHH)(CSiC)	C(CH3)(CCP)(H)2	C(SiC[6a]NN)(CCHH)(CCP)	C(PC[5,6]RhN)(CCHH)(CSiC)	C(CH3)(CCP)(H)2	C(SiC[6a]NN)(CCHH)(CCP)	121.8580	0.000	1	121.8580	0.000	1	121.8580	0.000	1	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:	P-4:C-4:C-3:	S-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C(PC[6a]3)(CHHS)(CCC)	C(SC[6a]OO)(CCP)(H)2	C(CH3)2(CCP)	C(PC[6a]3)(CHHS)(CCC)	C(SC[6a]OO)(CCP)(H)2	C(CH3)2(CCP)	123.3050	0.000	1	123.3050	0.000	1	123.3050	0.000	1	119.7987	27.400	33	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCCH)(CCHO)(CHH)	C(CCCH)(CCC)(OSi)(H)	C(CCC)(H)2	C(CCCH)(CCHO)(CHH)	C(CCCH)(CCC)(OSi)(H)	C(CCC)(H)2	121.5790	0.000	1	121.5790	0.000	1	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCCH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)2	C(CCCH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)2	121.4870	0.000	1	121.4870	0.000	1	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CCCH)(CCC)(OC)(H)	C(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CCCH)(CCC)(OC)(H)	C(CCC)(H)2	119.8925	1.500	2	119.8925	2.249	2	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)2	122.1980	0.000	1	122.1980	0.000	1	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OC)(H)	C(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OC)(H)	C(CCC)(H)2	121.9840	0.948	2	121.9840	0.898	2	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OO)(H)	C(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OO)(H)	C(CCC)(H)2	122.6650	0.581	2	122.6650	0.338	2	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(H)2	120.6525	2.155	2	120.6525	4.642	2	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CH3)(CHH)	C(CCCH)(CCC)(OC)(H)	C(CCC)(H)2	C(CCHO)(CH3)(CHH)	C(CCCH)(CCC)(OC)(H)	C(CCC)(H)2	118.9100	0.000	1	118.9100	0.000	1	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CH3)(CHH)	C(CCCH)(CCC)(OH)(H)	C(CCC)(H)2	C(CCHO)(CH3)(CHH)	C(CCCH)(CCC)(OH)(H)	C(CCC)(H)2	122.1010	0.000	1	122.1010	0.000	1	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CH3)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)2	C(CCHO)(CH3)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)2	121.7413	1.436	3	121.7413	2.063	3	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CH3)(CHH)	C(CCHO)(CCC)(OSi)(H)	C(CCC)(H)2	C(CCHO)(CH3)(CHH)	C(CCHO)(CCC)(OSi)(H)	C(CCC)(H)2	118.0660	0.000	1	118.0660	0.000	1	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CCHO)(CHHO)(CHH)	C(CCHO)(CCC)(OH)(H)	C(CCC)(H)2	C(CCHO)(CHHO)(CHH)	C(CCHO)(CCC)(OH)(H)	C(CCC)(H)2	123.4120	0.000	1	123.4120	0.000	1	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CCHO)(CHH)	C(CCHH)(CCC)(OC)(H)	C(CCC)(H)2	C(CC[5]HH)(CCHO)(CHH)	C(CCHH)(CCC)(OC)(H)	C(CCC)(H)2	119.6860	0.000	1	119.6860	0.000	1	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)2	C(CC[5]HH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)2	119.1770	0.410	2	119.1770	0.168	2	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5]HO)(CCHO)(CHH)	C(CCHO)(CCC)(OC)(H)	C(CCC)(H)2	C(CC[5]HO)(CCHO)(CHH)	C(CCHO)(CCC)(OC)(H)	C(CCC)(H)2	123.2188	1.121	10	123.2188	1.256	10	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5]HO)(CCHO)(CHH)	C(CC[3]HH)(CCC)(OC)(H)	C(CCC)(H)2	C(CC[5]HO)(CCHO)(CHH)	C(CC[3]HH)(CCC)(OC)(H)	C(CCC)(H)2	123.0740	0.000	1	123.0740	0.000	1	121.7708	3.240	32	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5]HH)(CC[5]HO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CCC)(H)2	C(CC[5]HH)(CC[5]HO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CCC)(H)2	117.8120	0.491	2	117.8120	0.241	2	122.0244	10.014	17	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5]HO)(CCHH)(CHH)	C(C[5]C[5]2H)(CCC)(OH)(H)	C(CCC)(H)2	C(CC[5]HO)(CCHH)(CHH)	C(C[5]C[5]2H)(CCC)(OH)(H)	C(CCC)(H)2	124.0403	0.416	4	124.0403	0.173	4	122.0244	10.014	17	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[5]HO)(CCHO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CCC)(H)2	C(CC[5]HO)(CCHO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CCC)(H)2	122.0572	3.282	11	122.0572	10.771	11	122.0244	10.014	17	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:I-1:	C(CC[5]HO)(CH3)(CHI)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CCC)(H)(I)	C(CC[5]HO)(CH3)(CHI)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CCC)(H)(I)	118.4400	0.000	1	118.4400	0.000	1	118.4400	0.000	1	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(CC[6]HO)(CCHH)(CHH)	C(C[6]C[6]2H)(CCC)(OH)(H)	C(CCC)(H)2	C(CC[6]HO)(CCHH)(CHH)	C(C[6]C[6]2H)(CCC)(OH)(H)	C(CCC)(H)2	119.6660	0.000	1	119.6660	0.000	1	119.6660	0.000	1	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:	C[5]-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHO)(CHH)	C(CC[5]HH)(CC[5]C)(OH)(H)	C(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHO)(CHH)	C(CC[5]HH)(CC[5]C)(OH)(H)	C(CC[5]C)(H)2	117.7560	0.000	1	117.7560	0.000	1	117.7560	0.000	1	121.6720	5.743	52	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OC)(H)	C(CCC)(CCH)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OC)(H)	C(CCC)(CCH)(H)	117.9130	0.000	1	117.9130	0.000	1	120.0445	9.087	2	120.0445	9.087	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCC)(CCH)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCC)(CCH)(H)	122.1760	0.000	1	122.1760	0.000	1	120.0445	9.087	2	120.0445	9.087	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	3:4:1:	C[6]-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-3:C-4:H-1:	C(C[6]C[6]2H)(CC[5]HO)(CCH)	C(C[5]C[5]N[5]H)(CC[6]C)(OH)(H)	C(CC[6]C)(CCHH)(H)	C(C[6]C[6]2H)(CC[5]HO)(CCH)	C(C[5]C[5]N[5]H)(CC[6]C)(OH)(H)	C(CC[6]C)(CCHH)(H)	121.5260	0.000	1	121.5260	0.000	1	121.5260	0.000	1	121.5260	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHO)(CCH)	C(CCHH)(CCC)(OC)(H)	C(CCHH)(CCC)(H)	C(CCCH)(CCHO)(CCH)	C(CCHH)(CCC)(OC)(H)	C(CCHH)(CCC)(H)	121.0410	0.000	1	121.0410	0.000	1	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCCH)(CCC)(H)	118.5720	0.000	1	118.5720	0.000	1	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	119.7150	0.000	1	119.7150	0.000	1	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CHHO)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CHHO)(CCC)(H)	118.8910	0.000	1	118.8910	0.000	1	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OC)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OC)(H)	C(CCHH)(CCC)(H)	119.8220	0.000	1	119.8220	0.000	1	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	120.3295	0.735	2	120.3295	0.540	2	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CC[3]HH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CC[3]HH)(CCC)(H)	123.1520	0.000	1	123.1520	0.000	1	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CC[5]HH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CC[5]HH)(CCC)(H)	119.7070	0.000	1	119.7070	0.000	1	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCHO)(CCC)(OC)(H)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCHO)(CCC)(OC)(H)	C(CCCH)(CCC)(H)	117.8817	2.571	4	117.8817	6.612	4	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CCHO)(CCC)(OH)(H)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CCHO)(CCC)(OH)(H)	C(CCCH)(CCC)(H)	119.3640	1.908	2	119.3640	3.640	2	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CC[3]HH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CC[3]HH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	124.7130	0.000	1	124.7130	0.000	1	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CC[5]HH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CC[5]HH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	121.5980	0.572	12	121.5980	0.327	12	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CCHO)(CH3)(CCH)	C(CC[6]HH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	C(CCHO)(CH3)(CCH)	C(CC[6]HH)(CCC)(OH)(H)	C(CCHH)(CCC)(H)	123.7460	0.000	1	123.7460	0.000	1	120.6707	4.104	29	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C[5,5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[5,5]HO)(CHHS)(CCH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	C(CC[3]CH)(CCC)(H)	C(CC[5,5]HO)(CHHS)(CCH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	C(CC[3]CH)(CCC)(H)	124.3940	0.000	1	124.3940	0.000	1	124.3940	0.000	1	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CH3)(CCH)	C(C[5]C[5]2O)(CCC)(OH)(H)	C(CC[3]CH)(CCC)(H)	C(CC[5]HO)(CH3)(CCH)	C(C[5]C[5]2O)(CCC)(OH)(H)	C(CC[3]CH)(CCC)(H)	125.8520	0.262	2	125.8520	0.068	2	125.2947	0.966	3	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[5]HO)(CHHO)(CCH)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CHHO)(CCC)(H)	C(CC[5]HO)(CHHO)(CCH)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CHHO)(CCC)(H)	124.1800	0.000	1	124.1800	0.000	1	125.2947	0.966	3	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CH3)(CCH)	C(C[6]C[6]2H)(CCC)(OSi)(H)	C(CCHH)(CCC)(H)	C(CC[6]HO)(CH3)(CCH)	C(C[6]C[6]2H)(CCC)(OSi)(H)	C(CCHH)(CCC)(H)	117.9240	0.000	1	117.9240	0.000	1	118.8770	1.816	2	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:	C-4:C-4:C-3:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:	C(CC[6]HO)(CH3)(CCH)	C(C[6]C[6]2H)(CCC)(OSi)(H)	C(CHHO)(CCC)(H)	C(CC[6]HO)(CH3)(CCH)	C(C[6]C[6]2H)(CCC)(OSi)(H)	C(CHHO)(CCC)(H)	119.8300	0.000	1	119.8300	0.000	1	118.8770	1.816	2	121.0709	5.809	35	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCHH)(CCC)(CCH)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)(CCC)(CCH)(H)	C(CCC)(H)2	122.8360	0.000	1	122.8360	0.000	1	121.0095	1.665	4	119.9027	3.958	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCC)(CCH)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCC)(CCH)(H)	C(CCC)(H)2	119.8770	0.000	1	119.8770	0.000	1	121.0095	1.665	4	119.9027	3.958	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(CCC)(H)2	120.6625	0.367	2	120.6625	0.135	2	121.0095	1.665	4	119.9027	3.958	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[5]2H)(CH3)(CHH)	C(C[5]C[5]O[5]H)(C[5]C[5]O[5])(CCC)(H)	C(CCC)(H)2	C(CC[5]2H)(CH3)(CHH)	C(C[5]C[5]O[5]H)(C[5]C[5]O[5])(CCC)(H)	C(CCC)(H)2	117.4700	0.000	1	117.4700	0.000	1	117.4700	0.000	1	119.9027	3.958	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C[5a]-3:C-3:H-1:	C-3:H-1:H-1:	C(CC[5a]C[5]H)(CH3)(CHH)	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C(CCC)(H)2	C(CC[5a]C[5]H)(CH3)(CHH)	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C(CCC)(H)2	117.9080	0.000	1	117.9080	0.000	1	117.9080	0.000	1	119.9027	3.958	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:1:	3:3:3:	C-4:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:C-3:C-3:	C(CCCH)(CH3)(CCC)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCC)(CCH)(COO)	C(CCCH)(CH3)(CCC)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCC)(CCH)(COO)	118.3565	0.093	2	118.3565	0.009	2	118.3565	0.009	2	118.3565	0.009	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)	C(CH3)(CCC)(CCH)(H)	C(CCHH)(CCC)(H)	C(CCCH)(CCHH)(CCH)	C(CH3)(CCC)(CCH)(H)	C(CCHH)(CCC)(H)	126.1980	0.000	1	126.1980	0.000	1	126.1980	0.000	1	126.1980	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:2:	3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:C-3:O-2:	C-3:H-1:H-1:	C(CC[5]CO)(CHHO)(CHH)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C(CCC)(H)2	C(CC[5]CO)(CHHO)(CHH)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C(CCC)(H)2	122.4560	0.000	1	122.4560	0.000	1	122.4560	0.000	1	122.4560	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:3:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:C-3:	C-3:H-1:H-1:	C(CCHH)(CC3)(CHH)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CCC)(H)2	C(CCHH)(CC3)(CHH)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CCC)(H)2	123.7280	0.000	1	123.7280	0.000	1	123.7280	0.000	1	121.9380	6.408	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:3:	3:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:C-3:	C-3:H-1:I-1:	C(CCHH)(CC3)(CHI)	C(CCHH)(CCC)(COO)2	C(CCC)(H)(I)	C(CCHH)(CC3)(CHI)	C(CCHH)(CCC)(COO)2	C(CCC)(H)(I)	120.1480	0.000	1	120.1480	0.000	1	120.1480	0.000	1	121.9380	6.408	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:3:3:	4:3:1:	C-4:C-4:C-3:	C-4:C-3:C-3:C-3:	C-4:C-3:H-1:	C(CCHH)(CC3)(CCH)	C(CC[6a]CH)(CCC)(COO)2	C(CCHH)(CCC)(H)	C(CCHH)(CC3)(CCH)	C(CC[6a]CH)(CCC)(COO)2	C(CCHH)(CCC)(H)	123.1490	0.000	1	123.1490	0.000	1	123.1490	0.000	1	123.1490	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:4:1:	3:1:1:	C-4:Si-4:C-3:	C-4:C-3:C-4:H-1:	C-3:H-1:H-1:	C(CCCH)(SiC3)(CHH)	C(CC[6a]HO)(CSiC)(CH3)(H)	C(CSiC)(H)2	C(CCCH)(SiC3)(CHH)	C(CC[6a]HO)(CSiC)(CH3)(H)	C(CSiC)(H)2	120.5430	0.000	1	120.5430	0.000	1	120.5430	0.000	1	121.1086	0.144	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:4:1:	3:1:1:	Si-4:C-4:C-3:	C-4:C-3:C-4:H-1:	C-3:H-1:H-1:	C(SiC[6a]CC)(CCCH)(CHH)	C(CCCN)(CSiC)(CH3)(H)	C(CSiC)(H)2	C(SiC[6a]CC)(CCCH)(CHH)	C(CCCN)(CSiC)(CH3)(H)	C(CSiC)(H)2	121.3980	0.000	1	121.3980	0.000	1	121.1843	0.062	3	121.1086	0.144	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:4:1:	3:1:1:	Si-4:C-4:C-3:	C-4:C-3:C-4:H-1:	C-3:H-1:H-1:	C(SiC[6a]CC)(CCCH)(CHH)	C(CCHO)(CSiC)(CH3)(H)	C(CSiC)(H)2	C(SiC[6a]CC)(CCCH)(CHH)	C(CCHO)(CSiC)(CH3)(H)	C(CSiC)(H)2	121.0775	0.235	2	121.0775	0.055	2	121.1843	0.062	3	121.1086	0.144	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:3:4:1:	3:1:1:	Si-4:C-4:C-3:	C[5]-4:C-3:C-4:H-1:	C-3:H-1:H-1:	C(SiC[6a]CC)(CC[5]CH)(CHH)	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	C(CSiC)(H)2	C(SiC[6a]CC)(CC[5]CH)(CHH)	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	C(CSiC)(H)2	121.4470	0.000	1	121.4470	0.000	1	121.4470	0.000	1	121.1086	0.144	5	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CCHH)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CCHH)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCC)(H)2	121.9300	0.000	1	121.9300	0.000	1	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CCHH)(CHH)	C(CH3)2(CCC)(H)	C(CCC)(H)2	C(CCCH)(CCHH)(CHH)	C(CH3)2(CCC)(H)	C(CCC)(H)2	121.7965	2.538	6	121.7965	6.442	6	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CCHO)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CCHO)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCC)(H)2	123.8610	0.000	1	123.8610	0.000	1	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CCHO)(CHH)	C(CH3)2(CCC)(H)	C(CCC)(H)2	C(CCCH)(CCHO)(CHH)	C(CH3)2(CCC)(H)	C(CCC)(H)2	124.6180	0.000	1	124.6180	0.000	1	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCCH)(CCHO)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CCCH)(CCHO)(CCC)(H)	C(CCC)(H)2	120.5190	0.000	1	120.5190	0.000	1	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCHH)(CH3)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)(CH3)(CCC)(H)	C(CCC)(H)2	122.1320	2.166	4	122.1320	4.690	4	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCHH)2(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CCHH)2(CCC)(H)	C(CCC)(H)2	121.8805	1.757	4	121.8805	3.089	4	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCC)(H)2	122.6690	0.000	1	122.6690	0.000	1	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	121.4813	2.296	3	121.4813	5.272	3	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	121.6600	0.000	1	121.6600	0.000	1	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5]HO)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5]HO)(CCHH)(CCC)(H)	C(CCC)(H)2	119.1810	0.000	1	119.1810	0.000	1	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	120.4112	0.413	5	120.4112	0.170	5	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5a]HO)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CC[5a]HO)(CCHH)(CCC)(H)	C(CCC)(H)2	120.6840	0.748	5	120.6840	0.559	5	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	120.9300	0.000	1	120.9300	0.000	1	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CH3)(CHH)	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCC)(H)2	119.7700	0.000	1	119.7700	0.000	1	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CCCH)(CHHO)(CHH)	C(CC[3]HO)(CHHS)(CCC)(H)	C(CCC)(H)2	C(CCCH)(CHHO)(CHH)	C(CC[3]HO)(CHHS)(CCC)(H)	C(CCC)(H)2	123.8910	0.146	2	123.8910	0.021	2	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:	C(CC[6a]CH)(CCCH)(CHH)	C(CCCH)(CCHH)(CCC)(H)	C(CCC)(H)2	C(CC[6a]CH)(CCCH)(CHH)	C(CCCH)(CCHH)(CCC)(H)	C(CCC)(H)2	124.1855	0.238	2	124.1855	0.057	2	121.7010	3.380	40	121.7010	3.380	40	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CCHH)(CCH)	C(CH3)2(CCC)(H)	C(CCC)(CCH)(H)	C(CCCH)(CCHH)(CCH)	C(CH3)2(CCC)(H)	C(CCC)(CCH)(H)	122.0300	0.000	1	122.0300	0.000	1	119.9830	3.145	3	121.5490	11.906	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(CCCH)(CH3)(CCH)	C(CC[6a]HO)(CH3)(CCC)(H)	C(CCC)(CCH)(H)	C(CCCH)(CH3)(CCH)	C(CC[6a]HO)(CH3)(CCC)(H)	C(CCC)(CCH)(H)	118.9595	0.074	2	118.9595	0.006	2	119.9830	3.145	3	121.5490	11.906	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	3:3:1:	S-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:	C(SC[6a]OO)(CCCH)(CCH)	C(CCCH)(CCHO)(CCS)(H)	C(CCH)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCCH)(CCHO)(CCS)(H)	C(CCH)(CCS)(H)	126.2470	0.000	1	126.2470	0.000	1	126.2470	0.000	1	121.5490	11.906	4	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)	C(CC[5]HH)(CH3)(CCC)(H)	C(CC[5]HH)(CCC)(H)	C(CCCH)(CCHH)(CCH)	C(CC[5]HH)(CH3)(CCC)(H)	C(CC[5]HH)(CCC)(H)	125.0470	0.000	1	125.0470	0.000	1	122.8759	7.997	9	125.7499	13.137	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)	C(CC[5]HH)(CH3)(CCC)(H)	C(CC[5]HO)(CCC)(H)	C(CCCH)(CCHH)(CCH)	C(CC[5]HH)(CH3)(CCC)(H)	C(CC[5]HO)(CCC)(H)	125.7490	0.184	3	125.7490	0.034	3	122.8759	7.997	9	125.7499	13.137	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCHO)(CCH)	C(CCHH)2(CCC)(H)	C(CCHH)(CCC)(H)	C(CCCH)(CCHO)(CCH)	C(CCHH)2(CCC)(H)	C(CCHH)(CCC)(H)	122.2400	0.000	1	122.2400	0.000	1	122.8759	7.997	9	125.7499	13.137	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CCHH)(CCC)(H)	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CCHH)(CCC)(H)	119.5520	0.650	3	119.5520	0.422	3	122.8759	7.997	9	125.7499	13.137	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CH3)(CCC)(H)	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CH3)(CCC)(H)	122.6930	0.000	1	122.6930	0.000	1	122.8759	7.997	9	125.7499	13.137	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	S-4:C-3:H-1:	C(CCCH)(CCHH)(CHS)	C(CCHH)(CCHN)(CCC)(H)	C(SC[6a]NO)(CCC)(H)	C(CCCH)(CCHH)(CHS)	C(CCHH)(CCHN)(CCC)(H)	C(SC[6a]NO)(CCC)(H)	123.5780	0.748	2	123.5780	0.560	2	121.0923	18.815	3	125.7499	13.137	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	S-4:C-3:H-1:	C(CCCH)(CH3)(CHS)	C(CCCH)(CCHN)(CCC)(H)	C(SC[6a]NO)(CCC)(H)	C(CCCH)(CH3)(CHS)	C(CCCH)(CCHN)(CCC)(H)	C(SC[6a]NO)(CCC)(H)	116.1210	0.000	1	116.1210	0.000	1	121.0923	18.815	3	125.7499	13.137	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:	S-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(SC[6a]OO)(CCCH)(CCH)	C(CCHH)(CH3)(CCS)(H)	C(CCHO)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCHH)(CH3)(CCS)(H)	C(CCHO)(CCS)(H)	128.1529	0.911	7	128.1529	0.831	7	128.2397	0.965	16	125.7499	13.137	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:	S-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C(SC[6a]OO)(CCCH)(CCH)	C(CCHO)(CH3)(CCS)(H)	C(CCHH)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)	C(CCHO)(CH3)(CCS)(H)	C(CCHH)(CCS)(H)	128.3073	1.084	9	128.3073	1.175	9	128.2397	0.965	16	125.7499	13.137	28	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:1:	4:4:3:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCCH)(CC3)(CCC)	C(CH3)2(CCC)(H)	C(CCCH)(CC3)(CCC)	C(CCCH)(CC3)(CCC)	C(CH3)2(CCC)(H)	C(CCCH)(CC3)(CCC)	119.2340	0.160	2	119.2340	0.026	2	119.2340	0.026	2	119.2340	0.026	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:2:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CCCO)(CH3)(CHH)	C(CCCN)(CH3)(CCC)(OH)	C(CCC)(H)2	C(CCCO)(CH3)(CHH)	C(CCCN)(CH3)(CCC)(OH)	C(CCC)(H)2	121.8970	0.000	1	121.8970	0.000	1	122.2625	0.267	2	122.2723	0.738	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:2:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CCCO)(CH3)(CHH)	C(CCHH)2(CCC)(OH)	C(CCC)(H)2	C(CCCO)(CH3)(CHH)	C(CCHH)2(CCC)(OH)	C(CCC)(H)2	122.6280	0.000	1	122.6280	0.000	1	122.2625	0.267	2	122.2723	0.738	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:2:	3:1:1:	C-4:C-4:C-3:	C[6]-4:C-4:C-3:O-2:	C-3:H-1:H-1:	C(CC[6]CO)(CH3)(CHH)	C(C[6]C[6]O[6]H)(CH3)(CCC)(OH)	C(CCC)(H)2	C(CC[6]CO)(CH3)(CHH)	C(C[6]C[6]O[6]H)(CH3)(CCC)(OH)	C(CCC)(H)2	122.2772	1.068	4	122.2772	1.141	4	122.2772	1.141	4	122.2723	0.738	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:2:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-3:C-3:H-1:	C(CCCO)(CCHH)(CCH)	C(CH3)2(CCC)(OH)	C(CCC)(CCH)(H)	C(CCCO)(CCHH)(CCH)	C(CH3)2(CCC)(OH)	C(CCC)(CCH)(H)	120.6340	0.000	1	120.6340	0.000	1	120.1830	0.996	3	120.1830	0.996	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:2:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-3:C-3:H-1:	C(CCCO)(CCHH)(CCH)	C(CHHO)(CH3)(CCC)(OH)	C(CCC)(CCH)(H)	C(CCCO)(CCHH)(CCH)	C(CHHO)(CH3)(CCC)(OH)	C(CCC)(CCH)(H)	120.8760	0.000	1	120.8760	0.000	1	120.1830	0.996	3	120.1830	0.996	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:2:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-3:C-3:H-1:	C(CCCO)(CH3)(CCH)	C(CC[3]HO)(CH3)(CCC)(OH)	C(CCC)(COO)(H)	C(CCCO)(CH3)(CCH)	C(CC[3]HO)(CH3)(CCC)(OH)	C(CCC)(COO)(H)	119.0390	0.000	1	119.0390	0.000	1	120.1830	0.996	3	120.1830	0.996	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:3:2:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:	C(CCCO)(CH3)(CCH)	C(CCHN)(CH3)(CCC)(OH)	C(CH3)(CCC)(H)	C(CCCO)(CH3)(CCH)	C(CCHN)(CH3)(CCC)(OH)	C(CH3)(CCC)(H)	120.8190	0.000	2	120.8190	0.000	2	120.8190	0.000	2	120.8190	0.000	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:4:3:	3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:	C(CC3)(CH3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(CCC)(H)2	C(CC3)(CH3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(CCC)(H)2	121.4610	0.000	1	121.4610	0.000	1	121.4610	0.000	1	121.4610	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:4:3:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CCHH)(CC3)(CCH)	C(CH3)3(CCC)	C(CCC)2(H)	C(CCHH)(CC3)(CCH)	C(CH3)3(CCC)	C(CCC)2(H)	121.2230	0.000	1	121.2230	0.000	1	119.2053	3.156	3	119.2053	3.156	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:4:3:	3:3:1:	C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:	C(CMnHH)(CC3)(CCH)	C(CH3)3(CCC)	C(CCC)2(H)	C(CMnHH)(CC3)(CCH)	C(CH3)3(CCC)	C(CCC)2(H)	118.1965	0.453	2	118.1965	0.205	2	119.2053	3.156	3	119.2053	3.156	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:4:3:	4:3:1:	C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(CC3)2(CCH)	C(CH3)3(CCC)	C(CCHH)(CCC)(H)	C(CC3)2(CCH)	C(CH3)3(CCC)	C(CCHH)(CCC)(H)	119.0740	1.588	2	119.0740	2.522	2	119.0740	2.522	2	120.1277	2.066	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:4:3:	4:3:1:	N-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:	C(NLi2H)(CC3)(CCH)	C(CH3)3(CCN)	C(CCHH)(CCN)(H)	C(NLi2H)(CC3)(CCH)	C(CH3)3(CCN)	C(CCHH)(CCN)(H)	121.7410	0.000	1	121.7410	0.000	1	121.7410	0.000	1	120.1277	2.066	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:4:3:	4:3:1:	P-4:C-4:C-3:	C-4:C-4:C-4:C-3:	P-4:C-3:H-1:	C(PC[6a]2Cr)(CC3)(CHP)	C(CH3)3(CCP)	C(PC[6a]2Cr)(CCP)(H)	C(PC[6a]2Cr)(CC3)(CHP)	C(CH3)3(CCP)	C(PC[6a]2Cr)(CCP)(H)	119.6270	0.499	2	119.6270	0.249	2	120.2923	1.453	3	120.1277	2.066	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:4:3:	4:3:1:	P-4:C-4:C-3:	C-4:C-4:C-4:C-3:	P-4:C-3:H-1:	C(PC[6a]2Ni)(CC3)(CHP)	C(CH3)3(CCP)	C(PC[6a]2Ni)(CCP)(H)	C(PC[6a]2Ni)(CC3)(CHP)	C(CH3)3(CCP)	C(PC[6a]2Ni)(CCP)(H)	121.6230	0.000	1	121.6230	0.000	1	120.2923	1.453	3	120.1277	2.066	6	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:4:3:	4:4:3:	C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-4:C-4:C-3:	C(CBrHH)(CC3)(CCC)	C(CH3)3(CCC)	C(CBrHH)(CC3)(CCC)	C(CBrHH)(CC3)(CCC)	C(CH3)3(CCC)	C(CBrHH)(CC3)(CCC)	126.0190	0.000	1	126.0190	0.000	1	124.2507	2.346	3	124.2507	2.346	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	4:4:3:	4:4:4:3:	4:4:3:	C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-4:C-4:C-3:	C(CCCH)(CC3)(CCC)	C(CH3)3(CCC)	C(CCCH)(CC3)(CCC)	C(CCCH)(CC3)(CCC)	C(CH3)3(CCC)	C(CCCH)(CC3)(CCC)	123.3665	0.032	2	123.3665	0.001	2	124.2507	2.346	3	124.2507	2.346	3	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	5:4:3:	3:1:1:1:	3:1:1:	C-5:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:	C(CCo2RuC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	C(CCo2RuC)(CH3)(CHH)	C(CCC)(H)3	C(CCC)(H)2	119.7540	2.275	2	119.7540	5.178	2	119.7540	5.178	2	119.7540	5.178	2	121.7414	17.969	18163	121.7414	17.969	18163
930	490	930	0:SP2_SP2_SP3	C	C	C	5:4:3:	4:3:1:1:	3:1:1:	C-5:C-4:C-3:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:	C(CLi2HH)(CHHN)(CHH)	C(NLiCC)(CCC)(H)2	C(CCC)(H)2	C(CLi2HH)(CHHN)(CHH)	C(NLiCC)(CCC)(H)2	C(CCC)(H)2	118.1530	0.000	1	118.1530	0.000	1	118.1530	0.000	1	118.1530	0.000	1	121.7414	17.969	18163	121.7414	17.969	18163